Burcat THR

Extended Third Millennium Thermodynamic Database for Combustion and
Air-Pollution Use with updates from Active Thermochemical Tables.

Database Initiated and Built since 1972 by Alexander Burcat
Aerospace Engineering, Technion-IIT Haifa Israel
DEDICATED TO THE MEMORY OF WILLIAM (BILL) C. GARDINER (1933-2000), PROFESSOR OF

CHEMISTRY AT THE UNIVERSITY OF TEXAS, AUSTIN TX. FIRST PUBLISHER OF THIS
DATABASE. MAY HE REST IN PEACE.
Database Authors: Elke Goos Alexander Burcat and Branko Ruscic

Species were last added on 5 October 2016
Discard Previous Versions.
This file was checked by Egil Jahnsen (Norway) <egil.jahnsen@vabb.no> for errors
and compatibility to automatic devices. Last check: July 16 2016
This database is provided free of charge for non commercial use, on condition
that proper quotation will be included in the pertinent publications.
IT IS STRICTLY FORBIDDEN TO INCLUDE THIS DATABASE AS IS OR PARTS OF IT IN

ANY COMMERCIAL DATABASE, SOFTWARE, FIRMWARE OR HARDWARE AND ANY OTHER TYPE OF
COMMERCIAL USE WITHOUT WRITTEN PERMISSION FROM THE AUTHORS.
The latest print quotation to be made to this database is:

Alexander Burcat and Branko Ruscic
"Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for
Combustion with updates from Active Thermochemical Tables" ANL-05/20 and TAE 960
Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry
Division, September 2005.
or
Elke Goos, Alexander Burcat and Branko Ruscic

Extended Third Millenium Ideal Gas Thermochemical Database with updates from
Active Thermochemical Tables
<http://burcat.technion.ac.il/dir>;date.
mirrored at <http://garfield.chem.elte.hu/Burcat/burcat.html>;date.
Portions of this work were supported by the U.S. Department of Energy, Division
of Chemical Sciences, Geosciences and Biosciences of the Office of Basic Energy
Sciences, and by the Mathematical, Information, and Computational Science
Division of the Office of Advanced Scientific Computing Research, under
Contract No. W-31-109-ENG-38.
This work has benefited from the from the support and effort of the team
members of the Collaboratory for Multi-Scale Chemical Science (CMCS), sponsored
by the U.S. Department of Energy's Division of Mathematical, Information, and
Computational Sciences of the Office of Advanced Scientific Computing Research.
Portions of this research are also related to the effort of a Task Group of the
International Union of Pure and Applied Chemistry (2003-024-1-100).
The following species were added after the archival of the 2014 version on 31
December 2014:
PbTe,Te(s,liq),Te(g),Te+,Te-,W+,W-,Tc+,PbH,PtO2,C8H8O2,C9H10O2,C10H16,C4H6O,
C4H10O2,C5H8O4x2,C9H11NO2,C5H10N2O3,C5H9NO4,C8H14,C6H10,C5H8,C6H11+,C6H11-,
C5H10O3,C3H6O3,C7H12,Cl2+,Cl2-,C8H18O,C10H18,S2O,S2O-,HSO+,HSO-,C2H3O2,CHO3,
*C2H4OOH,C3H6Ox2,ArH+,SOH+,C2HO3,C3H9O+x2,CH3O+,CHOHtriplet,CH2OO+,H2CO-,CNO+,
CHCLO,CDCLO,CH2OH-,C6H6O2,N2H4-,N3H-,NCL3,NCL2H,NBr3,C6H12O6(cr),NBr2H,
C6H10O5(cr),NCLH2,NBrH2,CH3NO2-,C2H2O triplet,CF2 triplet,C6H5+ triplet,
C triplet,H2CN+ triplet,CO2 triplet,C5H6O2,C3H8O2,C4H10O2,C5H4O2,C6H12O6,
C11H22O2,C4H6,C10H22O4,C6H14O3,C6H14O,C3H6(NO2)2x2,C4H9NO2,C2N6O3,MgB2x2,C5H8-2,
AlB2x2,C10H6,NaOHx4,NaCNx2,NaOH+,NeH+,HeH+,ArH,NeH,o-C6H6N2O2,p-C6H6N2O2,CD5N,
DN3,C4H6Ox3,DCN,CD3CCD,(CH3)2CHO*,(CH3)2CHOOH,(CH3)2COO*,PBr+,DI,TI,SO2+,SCL2-,
SSO+,S2O+,NH3-,HCN-,C21H12,C4H10O4,C4H6N4O12,XeF4,XeH+,Si(CH3)4,(CH3)3SiH,
Si(CH3)3,Si(CH3)4+,(C2H5)2SiH2,(C2H5)2SiH2+,KrF2,PH4+,CCL+,CCL-,C2HF+,C2H3NH2,
HNO4,HNO4+,gama-C10H16,alfa-C10H16,C6N4,CD3F,SO3-,CD3CL,NON-,CH3CHtriplet,FCO+,
CH3Cquartet,HCNH+,C11H20O2x2,C5H4O2,CH2=CO triplet,CH2NH2-,CH3OH+,HS-CH2-CN,
CO2quartet,COO+,COO-,CO-,C12H25,C11H23,NNCC-,COC+doublet,COCsinglet,C6(OH)6,
C8H18,C8H17,Cr+,Cr2,CrCl3,CrCl4,CrCl3(S),CrCl2,DN=C=O,D2N-CD=O,CrCl5,CCl4(L),
C6H12x2,C10H16,C6H10(L),C6H12(L),C7H14(L),ND2NO2,H2S-,CH2O2(L),C8H10(L),
C2H4O2(L),C3H6O(L),C3D6O,C6H6N2x2,C6H12N2,CaO(S,L,G)x4,CAO+,HCCCH+,HCCCH-,
(C(CH-CH)-,HCCCHcis,C60(cr),PO4---,C70(cr),SO4,SO4-,T2S,SiH4+,PO+,CH3PH2,C2H7+,
CH2PH,(CH3)3P,CCl3NO2,PCL3O,(CH3O)3P,(CH3O)2PH=O,(CH3O)2PH=O+,CH3PH2+,CH3PH3x3,
CH3PH2-,C2H8Px3,C2H7Px3,(CH3)2PHx2,CH3PF2=O,(CH3O)3P+,(CH3)3P+,(CH3)3P-,
(C2H5)2PHx3,(CH3O)3P-,C7H16FO2P,C5H11N2O2P,Cl3P=Ox2,PCL3+,PF3+,C3H7PH2x3,
P(CN)3x2,C6H5PH2x3,(CH3O)3P=O,(C2H5)3P+,(C2H5O)3P,P2Hx3,P2H2x3,H2PCH2PH2x2,
CH3OPH2x3,PN+,PN-,(C6H5)3P,H2PO4-,HPO4--,P2H4+,P2H4-,HPO4,CLP=Ox3,PF2+,PF3=Ox2,
C10H15O3PS2,PCLF+,PCL3-,PCL2+,PH3-,P(CN)3-,PC+,PC-,PO3+,PO3-
303 species
The following species were recalculated after the archival of the 2014 version
on 31 December 2014:
C2H6O+,C6H10O5,HNC,C2H6N2,F2-,NH2O*,NON+,C7H8,SOS-,C4H2,S3-,C10H21-1,C9H19-1,
C8H17-1,C7H15-1,C6H13-1,C10H21-2,NO-,C10H22,C2H4O,NH2NO2,C3CL2,C2H3ClN2,C3H2cy,
CH2CC,C60,P2H4,PO2,PO2-,PF2,PF2-,PF3,PF5,C4H10FO2P,PBr3,PCLFx2,PCL3O,PCL3,PCL2,
PCL2-,PH2+,PH2-,PC,
44 species
CODES APPEARING IN THE 'DATE" FIELD and "REF=" fields:
A-ARGONNE NAT.LABS. Argonne IL 60349

ATcT A- Branko Ruscic, unpublished results from Active Thermochemical Tables
v.1.25 using the Core (Argonne) Thermochemical Network v. 1.049 (May 2005).
ATcT B- version 1.110 Core Argonne 30.5.2010 as published on
http://atct.anl.gov
ATcT C- version 1.112 Core ARGONNE 4.2.2011 Bromine species.
ATcT D- version 1.110 Core ARGONNE 30.12.2013 published on http://atct.anl.gov
ATcT E- May 2016 Vinyl-alcohol
ATcT F- version 1.118 Core ARGONNE 29.10.2015 published on http://atct.anl.gov
B-Ihsan Barin database
CODA- CODATA Tables
D - DLR-German Areospace Center, Stuttgart.
EG -Elke Goos DLR-German Aerospace Center, Institute of Combustion Technology,
Stuttgart.
EJ -Egil Jahnsen, Norvay.
F - THERGAS calculations.
IU-IUPAC data, calculated by the commitee for revising radical thermochemistry.
IVTANTHERMO- <www.chem.msu.ru/rus/handbook/ivtan/welcome.html>
J-JANAF tables and date of table.
G(L)-NASA Glen (former Lewis) Research -Center. B. McBride's calculations.
P- Thermodynamic Research Center [TRC] (Formerly American Petroleum Institute)
R-or Rus or TPIS Russian Tables (TSIV/TPIS), Gurvich and date of edition.
R&B Ricca and Bauschlicher database 1998 provided in Google.
S-Louisiana State University (LSU) Baton-Rouge LA.
T- Technion-Israel Inst. Technology Haifa 32000, Israel
TT-New HF298 adjusted on old polynomial.
THE NUMBER PRECEDING EACH SPECIES IS THE CHEMICAL ABSTRACT (CAS) IDENTIFICATION.
7440-22-4
Ag cr,liq REFERENCE ELEMENT Calculated by S. Gordon HF298=0. kJ REF=CODATA
Cox Wagman 1984 Max Lst Sq Error Cp @ 200 K 0.58%.
Ag (solid) T 6/12AG 1. 0. 0. 0.S 200.000 1235.080 A 107.86820 1
2.07216824E+00 2.46393729E-03-1.34351116E-06 3.69321107E-10 0.00000000E+00 2
-6.37725170E+02-7.18810718E+00 2.25225065E+00 5.43263008E-03-1.32153990E-05 3
1.50423505E-08-5.94991675E-12-8.23132027E+02-8.86835190E+00 0.00000000E+00 4
Ag (liquid) T 6/12AG 1. 0. 0. 0.L 1235.080 6000.000 A 107.86820 1
4.04091552E+00-3.49297186E-05 1.60169701E-08-2.96225835E-12 1.92332513E-16 2
-4.77718035E+02-1.78491707E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-22-4
Ag (gas) Calculated by B McBride HF298=284.9+/-0.8 REF=CODATA Cox Wagman 1984
Max Lst Sq Error Cp @ 5400 K 0.16%
Ag g10/97AG 1. 0. 0. 0.G 200.000 6000.000 A 107.86820 1
2.49722745E+00-5.96378605E-07 7.16732589E-09-4.57774728E-12 7.79345485E-16 2
3.35216939E+04 6.58031521E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 3.35200237E+04 6.56281935E+00 3.42653987E+04 4
14701-21-4
Ag+ cation Calculated by B McBride according to Moore 1971. HF298=1022.09 kJ
REF=B. McBride Max Lst Sq Error Cp @ 1200 K ***9.8%***
Ag+ g10/97AG 1.E -1. 0. 0.G 298.150 6000.000 B 107.86765 1
9.72687035E+00-4.01472180E-03 7.47796464E-07-1.76595533E-11-4.14279861E-15 2
1.17714726E+05-3.91847888E+01 1.67072904E-01 2.30034783E-02-8.05675031E-05 3
1.14647031E-07-5.08119362E-11 1.22365909E+05 1.49717871E+01 1.22928919E+05 4
N/A
Ag- anion Calculated by B McBride HF298=153.08 kJ REF=B.McBride {HF298=159.
+/-11. kJ REF=Bolodeau et al Phys. B Atom Mol. Opt Phys 31,(1998),3885}
Ag- g10/97AG 1.E 1. 0. 0.G 298.150 6000.000 C 107.86875 1
2.50067694E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
1.76654697E+04 5.86586664E+00 2.50067694E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.76654697E+04 5.86586664E+00 1.84110465E+04 4
13863-88-2
AgN3 (Solid) Silver Azide HF298(solid)=310.3 kJ REF=Gray & Waddington Proc
Roy Soc London A 235(1956),106 HF298(solid)=279.5 kJ REF=Pradiok Patnaik A
Comprehensive Guide to hazardous Properties of Chem. Substances, Wiley 2007
132259-10-0
AIR calculated from ingredients %N2=78.084 %O2=20.9476 %Ar=0.9365 %CO2=0.0319
This format is not capable of automatic formula calculation for this species!!!
See New NASA Polynomials REF=McBride & Gordon NASA RP-1271 1992 Sructure
for automatic formula calculation should be:
N 1.56O 0.42AR 0.01C 0.00 Max Lst Sq Error Cp @ 2500 K 0.19%
AIR L 9/95 WARNING! 0.G 200.000 6000.000 B 28.96518 1
3.08792717E+00 1.24597184E-03-4.23718945E-07 6.74774789E-11-3.97076972E-15 2
-9.95262755E+02 5.95960930E+00 3.56839620E+00-6.78729429E-04 1.55371476E-06 3
-3.29937060E-12-4.66395387E-13-1.06234659E+03 3.71582965E+00-1.50965000E+01 4
7429-90-5
AL(cr) Aluminum REFERENCE ELEMENT based on CODATA 89 taken from B. Mrom B.
McBride's
table in the NASA database. Max Lst Sq Error Cp @ 1800 K 0.05%
AL(cr) REF ELEME T 3/10AL 1. 0. 0. 0.S 200.000 933.610 B 26.98154 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.01032822E+00 1.20775640E-02-2.62098556E-05 3
2.64295083E-08-9.01946533E-12-6.54447545E+02-5.00441242E+00 0.00000000E+00 4
AL(L) REF ELEME T 3/10AL 1. 0. 0. 0.L 933.610 6000.000 B 26.98154 1
3.83089866E+00-2.09027129E-05 1.04271684E-08-2.04841051E-12 1.39565517E-16 2
-9.97961566E+01-1.75914374E+01 3.82018990E+00-1.67563330E-06 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-9.57094068E+01-1.75321254E+01 0.00000000E+00 4
7429-90-5
Al Aluminum Atomic levels from 9 up JANAF 83 HF298=330.0 REF=Cox CODATA 1989
{HF298=329.7+/-4.2 KJ REF=JANAF 83} Max Lst Sq Error @ 400 K 0.24%.
AL g12/97AL 1. 0. 0. 0.G 200.000 6000.000 B 26.98154 1
2.53152311E+00-4.16002811E-05 2.40955537E-08-7.15420953E-12 8.68511135E-16 2
3.89410793E+04 5.39170504E+00 3.11146855E+00-3.57363458E-03 8.02692389E-06 3
-7.89637203E-09 2.83934686E-12 3.88641504E+04 2.83632371E+00 3.96896510E+04 4
12041-50-8
AlB2 (cr) Aluminum Boride From Barin's 1989 table. HF298=-150.996 kJ Max Lst
Sq Error Cp @ 500 K 0.29%.
AlB2 (cr) T10/15AL 1.B 2. 0. 0.S 298.150 1300.000 C 48.60354 1
3.39901617E+00 9.31632398E-03-4.49474072E-06 1.18155112E-09 0.00000000E+00 2
-1.95414672E+04-1.77999219E+01-3.37206697E+00 4.86717911E-02-8.64112411E-05 3
7.48292677E-08-2.43156002E-11-1.86914266E+04 1.21055076E+01-1.81605410E+04 4
12041-50-8
AlB2 Aluminum Boride SIGMA=2. STATWT=2 IA=2.2199 IB=7.033 IC=9.2530
Nu=1055,560,512 HF298=139.395+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp
@ 1300 K 0.19%.
AlB2 T10/15AL 1.B 2. 0. 0.G 200.000 6000.000 B 48.60354 1
6.13040972E+00 8.97065090E-04-3.52808974E-07 6.03941466E-11-3.76295143E-15 2
9.82861282E+04-5.08273461E+00 2.50361380E+00 1.43640744E-02-2.00479096E-05 3
1.34043472E-08-3.49282890E-12 9.91062779E+04 1.27751071E+01 1.00338887E+05 4
22359-97-3
AlBr Calculated from Tables of Gurvich 1996 by B. McBride. HF298=14.325 kJ
ALBr tpis96AL 1.BR 1. 0. 0.G 200.000 6000.000 C 106.88554 1
4.27049988E+00 4.36579644E-04-2.12408564E-07 5.09687277E-11-3.43793664E-15 2
4.28891831E+02 4.35441731E+00 3.11722183E+00 7.35326751E-03-1.54704181E-05 3
1.47356363E-08-5.19350578E-12 5.76675804E+02 9.43592452E+00 1.72289347E+03 4
136684-48-5
AlBr2 T0=0. SIGMA=2 STATWT=2 IAIBIC=48000. Nu=360,95,490
T0=10000. SIGMA=2 STATWT=2 HF298=-140.662 kJ REF=Gurvich 1996 All data
are estimated. Max Lst Sq Error Cp @ 1200 K
ALBr2 tpis96AL 1.BR 2. 0. 0.G 200.000 6000.000 D 186.78954 1
6.96885372E+00-1.38678690E-04 1.17498060E-07-1.81461517E-11 7.58692438E-16 2
-1.90771376E+04-2.32398012E+00 3.84878093E+00 1.59362693E-02-3.29104470E-05 3
3.07543714E-08-1.06986890E-11-1.85384636E+04 1.20850997E+01-1.69176686E+04 4
7727-15-3
AlBr3 SIGMA=6 STATWT=1 IAIBIC=1900000. Nu=228,176,503(2),93(2)
HF298=-410.477 kJ HF0=-387.1+/-5.1 kJ REF=Gurvich 1996 Max Lst Sq Error Cp @
400 K 0.21%
ALBr3 tpis96AL 1.BR 3. 0. 0.G 200.000 6000.000 B 266.69354 1
9.62728244E+00 3.93065960E-04-1.56632732E-07 2.70430694E-11-1.69491718E-15 2
-5.23474596E+04-1.33343068E+01 5.15802123E+00 2.42628704E-02-4.98302034E-05 3
4.64069271E-08-1.61085515E-11-5.16288434E+04 7.07198963E+00-4.93687137E+04 4
13595-81-8
AlCl Calculated from Gurvich's table by B. McBride. HF0=-51.2+/-3 kJ
HF298=-51.007 kJ REF=Gurvich 1996 {HF298=-49.79+/-5.6 kJ REF=Allendorf et al
JPC A 106,(2002),2629 corrected} Max Lst Sq Error Cp @ 700 K & 6000 K 0.13%
ALCL tpis96AL 1.CL 1. 0. 0.G 200.000 6000.000 C 62.43424 1
4.25183896E+00 4.15726751E-04-1.87099326E-07 4.08714375E-11-2.38212319E-15 2
-7.43950011E+03 3.02182739E+00 2.82485909E+00 8.15239470E-03-1.61816976E-05 3
1.47784964E-08-5.05509694E-12-7.22318475E+03 9.49032333E+00-6.13475033E+03 4
56648-54-5
AlCl+ ion T0=0 We=570. WeXe=2.00 Be=0.2618 ALPHAE=0.0015 STATWT=2
T0=10000. STATWT=4. HF0=204.5 kcal HF298=861.849 kJ REF=JANAF 76 Max Lst Sq
Error Cp @ 1300 K 0.40%.
ALCL+ j 6/76AL 1.CL 1.E -1. 0.G 298.150 6000.000 B 62.43369 1
4.75028617E+00-5.93934576E-04 3.93094445E-07-6.69688993E-11 3.55482845E-15 2
1.02152275E+05 7.67304671E-01 2.85348379E+00 6.76352898E-03-1.15905220E-05 3
9.33937162E-09-2.87983039E-12 1.02589976E+05 1.00896955E+01 1.03656055E+05 4
16603-84-2
AlCl2 T0=0 SIGMA=2 STATWT=2 IAIBIC=5400. Nu=460,130,562 T0=15300. SIGMA=2
STATWT=2 HF0=-240.+/-40. kJ HF298=-240.87 kJ REF=Gurvich 96 All data are
estimated {HF298=-219.2+/-9. kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @
700 K 0.17%.
ALCL2 tpis96AL 1.CL 2. 0. 0.G 200.000 6000.000 D 97.88694 1
6.66350979E+00 3.83627444E-04-1.79798786E-07 3.92861344E-11-2.82682051E-15 2
-3.10548577E+04-3.35088553E+00 3.34487106E+00 1.72432074E-02-3.38885644E-05 3
3.05759592E-08-1.03716755E-11-3.04901522E+04 1.19815827E+01-2.89703485E+04 4
7446-70-0
AlCl3 SIGMA=6 STATWT=1 IAIBIC=109500. Nu=375,214,616(2),148(2) HF0=-582.768
+/-5. kJ HF298=-584.679 kJ REF=Gurvich 96 {HF298=-592.0+/-18.4 kJ
REF=Allendorf/Sandia} Max Lst Sq Error Cp @ 700 K 0.19%.
ALCL3 tpis96AL 1.CL 3. 0. 0.G 200.000 6000.000 B 133.33964 1
9.42290880E+00 6.05941078E-04-2.40836213E-07 4.15099036E-11-2.59854605E-15 2
-7.33009248E+04-1.65605801E+01 3.82819248E+00 2.86463835E-02-5.57743348E-05 3
5.00465757E-08-1.69198918E-11-7.23330713E+04 9.37362604E+00-7.03203031E+04 4
13595-82-9
ALF Calculated from Gurvich's 96 table. HF0=-264.+/-3. kJ HF298=-264.06 kJ
REF=Gurvich 96 {HF298=-262.8+/-7. kJ REF=Allendorf/Sandia} Max Lst Sq Error
Cp @ 400 K 0.400 K 0.19%.
ALF tpis96AL 1.F 1. 0. 0.G 200.000 6000.000 C 45.97994 1
4.13314261E+00 4.54970185E-04-1.67977415E-07 2.93497104E-11-1.31791837E-15 2
-3.30850208E+04 2.02275631E+00 2.99393603E+00 3.47657547E-03-1.81050089E-06 3
-1.43530549E-09 1.22346205E-12-3.27879013E+04 7.87379640E+00-3.17589907E+04 4
60172-47-6
AlF+ ion We=925. WeXe=5.5 Be=0.587 ALPHAE=0.005 STATWT=2 T0=0
STATWT=4 T0=5000. STATWT=2 T0=20000. STATWT=4 T0=33000. HF0=164.+/-6 kcal
HF298=692.2 kJ REF=JANAF 76 All data are estimated Thermal Electron Convention.
ALF+ j 6/76AL 1.F 1.E -1. 0.G 298.150 6000.000 D 45.97939 1
3.06883454E+00 1.88081157E-03-5.19127588E-07 5.25733084E-11-1.39703647E-15 2
8.23551316E+04 8.62862579E+00 2.75221305E+00 4.62968636E-03-5.00474738E-06 3
2.29948734E-09-1.94944573E-13 8.22695033E+04 9.60912018E+00 8.32560862E+04 4
13569-23-8
ALF2 T0=0 SIGMA=2 STATWT=2 IAIBIC=310. Nu=800,230,930 T0=21600. SIGMA=2
STATWT=2 HF0=-630.+/-30. kJ HF298=-631.76 kJ REF=Gurvich 96 All data are
estimated {HF298=-623.+/-15. kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @
400 K 0.22%.
ALF2 tpis96AL 1.F 2. 0. 0.G 200.000 6000.000 D 64.97834 1
6.18419842E+00 8.63881063E-04-3.51168192E-07 6.19864475E-11-3.84447195E-15 2
-7.80411754E+04-4.03483147E+00 3.57716224E+00 7.97773315E-03-5.28828848E-06 3
-1.45089934E-09 1.93934570E-12-7.73557751E+04 9.34714227E+00-7.59833322E+04 4
12758-11-1
AlF2- ion SIGMA=2 STATWT=1 IAIBIC=320. Nu=850,300,900 HF0=-845.+/-20. kJ
HF298=-853.2 kJ REF=Gurvich 96 All data are estimated Thermal Electron
Convention. Max Lst Sq Error Cp @ 1300 K 0.19%.
ALF2- tpis96AL 1.F 2.E 1. 0.G 298.150 6000.000 D 64.97889 1
6.15769175E+00 8.69536562E-04-3.42067174E-07 5.85603823E-11-3.64875974E-15 2
-1.04676355E+05-4.82335318E+00 2.73622232E+00 1.33202145E-02-1.82282633E-05 3
1.20393359E-08-3.12743672E-12-1.03888596E+05 1.20910956E+01-1.02619479E+05 4
7784-18-1
AlF3 SIGMA=6 STATWT=1. IAIBIC=3980. Nu=690,297,935(2),263(2) HF0=-1205.543
+/-3.1 kJ HF298=-1209.277 kJ REF=Gurvich 96 {HF298=-1201.2+/-29. kJ
REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K 0.20%
ALF3 tpis96AL 1.F 3. 0. 0.G 200.000 6000.000 B 83.97675 1
8.72584103E+00 1.31746988E-03-5.18840416E-07 8.88892985E-11-5.54145857E-15 2
-1.48384759E+05-1.74908058E+01 3.10960734E+00 2.22464635E-02-3.11755490E-05 3
2.08482703E-08-5.42097390E-12-1.47120878E+05 1.01381871E+01-1.45441756E+05 4
13967-22-1
AlH Calculated from Gurvich's 96 table. HF0=249.356 kJ HF298=249.250 kJ
REF=Gurvich 96 {HF298=259.4+/-20 KJ REF=JANAF 63; HF298=247.7+/-8.5 kJ
REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 6000 K ***1.43%***
ALH tpis96AL 1.H 1. 0. 0.G 200.000 6000.000 C 27.98948 1
3.72478578E+00 6.32386825E-04-1.99391646E-07 6.60158703E-11-7.21970753E-15 2
2.87183821E+04 9.31030764E-01 3.76320123E+00-2.70563006E-03 8.64901458E-06 3
-8.03343301E-09 2.54342437E-12 2.89142397E+04 1.64163525E+00 2.99777200E+04 4
14457-65-9
AlH2 T0=0. SIGMA=2 STATWT=2 IAIBIC=0.11 Nu=1900,850,2000 T0=10000.
SIGMA=2 STATWT=2 HF0=279.691+/-20. kJ HF298=276.77 kJ REF=Gurvich 96
{HF298=268.2+/-7.5 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K
0.61%.
ALH2 tpis96AL 1.H 2. 0. 0.G 200.000 6000.000 D 28.99742 1
4.20321491E+00 2.48970278E-03-8.65811719E-07 1.44801835E-10-9.17041830E-15 2
3.17523133E+04 6.17096798E-01 3.90104892E+00-3.77499788E-04 7.94189970E-06 3
-7.98141793E-09 2.47870649E-12 3.20861563E+04 3.25450304E+00 3.32880390E+04 4
7784-21-6
AlH3(a) solid alpha, hexagonal Polynomial calculated from Gurvich 96 table.
HF298=11.4 kJ Max Lst Sq Error Cp @ 400 K 0.04%.
ALH3(a) tpis96AL 1.H 3. 0. 0.S 200.000 500.000 C 30.00536 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.30117889E+00-6.46962489E-02 4.25045632E-04 3
-9.15194010E-07 6.70242408E-10-2.33902643E+03-1.94324790E+01-1.37109703E+03 4
7784-21-6
AlH3 SIGMA=6 STATWT=1 IAIBIC=0.51 Nu=1900,700,2000(2),1000(2) HF298=128.9
+/-20. kJ REF=Gurvich 96 {HF298=129.3+/-7.5 kJ REF=Allendorf/Sandia G2}
Max Lst Sq Error Cp @ 1300 K 0.62%.
ALH3 tpis96AL 1.H 3. 0. 0.G 200.000 6000.000 D 30.00536 1
4.77952816E+00 5.04053806E-03-1.90509863E-06 3.17881627E-10-1.94638230E-14 2
1.35169049E+04-4.58490499E+00 3.56061877E+00 6.20469167E-04 1.79093902E-05 3
-2.20570753E-08 8.17998251E-12 1.42948690E+04 3.75630461E+00 1.55025468E+04 4
14457-64-8
AlO Calculated from Gurvich's 96 table by B. McBride. HF298=67.32+/-5 kJ
{T0=0 STATWT=2 Be=0.64136 WE=979.23 WEXE=6.97 ALFAE=0.0058
T0=5282. STATWT=4 Be=0.5365 WE=728.5 WEXE=4.15 ALFAE=0.0050
T0=20635.2 STATWT=2 Be=0.60408 WE=870.05 WEXE=3.52 ALFAE=0.00447
T0=33055. STATWT=4 Be=0.60 WE=856. WEXE=6. ALFAE=0.004
T0=30200. STATWT=4 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004
T0=40187. STATWT=2 Be=0.5652 WE=817.5 WEXE=4.8 ALFAE=0.0046
HF298=66.9+/-8 kJ REF=JANAF 79; HF298=83.26+/-11.kJ REF=Allendorf/Sandia G2}
Max Lst Sq Error Cp @ 1300 K ***1.65%***
ALO tpis96AL 1.O 1. 0. 0.G 200.000 6000.000 D 42.98094 1
2.87812691E+00 1.96920280E-03-3.86303536E-07 7.31791832E-12 2.48454782E-15 2
7.28872515E+03 9.56556843E+00 3.34913178E+00-7.30811097E-05 7.10157373E-06 3
-1.06139198E-08 4.70712402E-12 7.05728468E+03 6.97458001E+00 8.09656925E+03 4
12588-30-6
AlO+ T0=0. STATWT=6 We=710. WeXe=4.0 Be=0.5066 ALPHAE=0.004
T0=2000. STATWT=2 We=710. WeXe=4.0 Be=0.5066 ALPHAE=0.004
HF298=992.993 kJ REF=JANAF 79 all estimated Max Lst Sq Error Cp @ 1300 K 0.26%
ALO+ j12/79AL 1.O 1.E -1. 0.G 298.150 6000.000 D 42.98039 1
4.29093661E+00 4.92245916E-04-2.12294045E-07 4.18216651E-11-2.85544866E-15 2
1.18037481E+05 2.98400907E+00 2.93533307E+00 5.29912567E-03-7.43695204E-06 3
5.42615920E-09-1.61381120E-12 1.18373971E+05 9.76159561E+00 1.19428926E+05 4
12758-12-2
AlO- ion STATWT=1 We=1100. WeXe=5.2 Be=0.68 ALPHAE=0.0044 REF=Gurvich 96
HF298=-272.922 kJ REF=B.McBride NASA TP-2002-211556 Thermal Electron Convention
ALO- g11/97AL 1.O 1.E 1. 0.G 298.150 6000.000 D 42.98149 1
3.91850008E+00 6.17942912E-04-2.29985454E-07 3.92308587E-11-2.43416740E-15 2
-3.41142504E+04 2.77103620E+00 3.09324180E+00 1.66199309E-03 1.61563353E-06 3
-3.65358763E-09 1.62597343E-12-3.38287005E+04 7.32869634E+00-3.28247585E+04 4
20768-67-6
AlOH SIGMA=1 STATWT=1 IB=5.7 NU=810,430(2),3790 HF0=-190. kJ HF298=-192.76
kJ REF=Gurvich 96 {HF298=-179.9+/- 13. kJ REF=JANAF 67; HF298=-179.0+/-8.5
kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 700 K 0.10%.
ALOH tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 D 43.98888 1
5.32035107E+00 1.53749698E-03-4.62221050E-07 6.51648148E-11-3.51601741E-15 2
-2.48827925E+04-4.10769440E+00 1.88637866E+00 1.91500884E-02-3.44896279E-05 3
2.93417132E-08-9.43127661E-12-2.43462318E+04 1.16125493E+01-2.31838282E+04 4
91571-48-1
HAlO Aluminum Hydride Oxide SIGMA=1 STATWT=1 IB=5.2 Nu=1900,1050,500(2)
HF0=5+/-50. kJ HF298=1.82 kJ REF=Gurvich 96 {HF298= -4.6+/-15. kJ
HALO tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 D 43.98888 1
5.39296829E+00 2.07444172E-03-7.93598994E-07 1.33476243E-10-8.21776869E-15 2
-1.68881278E+03-5.37967648E+00 2.23703733E+00 1.33495496E-02-1.81530597E-05 3
1.36093635E-08-4.24382120E-12-9.05799979E+02 1.03922832E+01 2.19028421E+02 4
11092-32-3
AlO2 ALUMINUM OXIDE T0=0 SIGMA=2 STATWT=4 IB=15.4 Nu=625,70(2),918
T0=17465. SIGMA=2 STATWT=4 HF298=-38.658+/-20. kJ REF=Gurvich 96
{HF298=-86.19+/-32 KJ REF=JANAF 79} Max Lst Sq Error Cp @ 400 K 0.14%.
ALO2 tpis96AL 1.O 2. 0. 0.G 200.000 6000.000 C 58.98034 1
6.82788443E+00 7.33105641E-04-3.13759379E-07 5.96366292E-11-3.91258986E-15 2
-6.86225611E+03-7.06432998E+00 4.34294502E+00 8.65076281E-03-8.91492593E-06 3
3.12927133E-09 9.49015044E-14-6.25626126E+03 5.43603439E+00-4.64944681E+03 4
20653-98-9
AlO2- ion SIGMA=2 STATWT=1 IB=14.5 Nu=750,400(2),1000 HF298=-452.57+/-60.
kJ REF=Gurvich 96 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K
0.21%
ALO2- tpis96AL 1.O 2.E 1. 0.G 298.150 6000.000 D 58.98089 1
6.51659307E+00 1.01736210E-03-4.00787469E-07 6.86801581E-11-4.28231614E-15 2
-5.66372748E+04-1.03030688E+01 1.83569359E+00 1.94564329E-02-2.94522027E-05 3
2.15157949E-08-6.15815323E-12-5.56231101E+04 1.25075055E+01-5.44316169E+04 4
24623-77-6
AlO2H ALUMINUM HYDROXIDE OXIDE OAlOH SIGMA=1 STATWT=1 IAIBIC=29. NU=3700,
1000,1200,750,380,400 HF0=-350+/-50. kJ HF298=-355.5 kJ REF=Gurvich 96
{HF298=-460+/-63 KJ REF=JANAF 68} max Lst Sq Error Cp @ 6000 K ).20%
HALO2 tpis96H 1.AL 1.O 2. 0.G 200.000 6000.000 59.98828 1
6.72666854E+00 2.68102358E-03-9.13402599E-07 1.42409710E-10-8.32520174E-15 2
-4.50977250E+04-8.97898955E+00 2.60717448E+00 1.63507673E-02-1.69042752E-05 3
7.16362780E-09-5.88920373E-13-4.41219974E+04 1.16079026E+01-4.27533975E+04 4
35865-24-8
Al(OH)2 SIGMA=1 STATWT=2 IAIBIC=500. Nu=650,900,3400,250,1050,1150,300(2)
HF0=-500+/-50. kJ REF=Gurvich 96 {HF298=-460.to -466.5+/-12.3 kJ
AL(OH)2 tpis96AL 1.O 2.H 2. 0.G 200.000 6000.000 D 60.99622 1
7.67252253E+00 4.33904584E-03-1.46690173E-06 2.27015022E-10-1.31860920E-14 2
-6.37362268E+04-1.12469223E+01 3.12169780E+00 2.08985897E-02-2.34949733E-05 3
1.23527678E-08-2.11958634E-12-6.27326416E+04 1.11282357E+01-6.10571964E+04 4
21645-51-2
Al(OH)3 SIGMA=3 STATWT=1 IAIBIC=5500. Nu=3400(3),650,1050,270,300(3),900(2),
280(2),1150(2) HF0=-1000.+/-50. kJ HF298=-1012.7 kJ REF=Gurvich 96
{HF298=-978.2+/-13. kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 6000 K
0.25%.
AL(OH)3 tpis96AL 1.O 3.H 3. 0.G 200.000 6000.000 D 78.00356 1
1.07841409E+01 6.73871426E-03-2.29049596E-06 3.55913834E-10-2.07364574E-14 2
-1.25642999E+05-2.79335863E+01 2.86865635E+00 3.70565797E-02-4.65979938E-05 3
2.91953582E-08-6.95506390E-12-1.23940276E+05 1.07009611E+01-1.21795216E+05 4
32752-94-6
Al2 Calculated from Gurvich's 96 original tables by B. McBride. HF298=501.3
+/-20. kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 6000 K ***1.36%***
AL2 tpis96AL 2. 0. 0. 0.G 200.000 6000.000 D 53.96308 1
3.66903452E+00 1.41605532E-03-3.92217530E-07 1.27858107E-11 2.21296398E-15 2
5.92622936E+04 8.28154361E+00 3.89590176E+00 3.61051441E-03-7.95806696E-06 3
8.11722065E-09-2.95769877E-12 5.90260202E+04 6.34136554E+00 6.02923951E+04 4
12004-36-3
Al2O ALUMINUM OXIDE SIGMA=2 STATWT=1 IB=26.5 Nu=480,150(2),1008.5
HF298=-148.6 +/-20. kJ REF=Gurvich 96 {HF298=-145.2+/-17 KJ REF=JANAF 79}
AL2O tpis96AL 2.O 1. 0. 0.G 200.000 6000.000 C 69.96248 1
6.83557723E+00 6.85036558E-04-2.69320700E-07 4.60912632E-11-2.87128689E-15 2
-2.00793927E+04-9.02360368E+00 4.07405095E+00 1.12981458E-02-1.66855499E-05 3
1.20474407E-08-3.43957451E-12-1.94653414E+04 4.50607534E+00-1.78737275E+04 4
12588-51-1
Al2O+ ion SIGMA=2 STATWT=2 B0=0.104379 Nu=450,140(2),900 REF=JANAF 79
HF298=648.97 kJ REF=B.McBride NASA TP-2002-211556 Thermal Electron Convention
AL2O+ g 1/01AL 2.O 1.E -1. 0.G 298.150 6000.000 C 69.96193 1
6.94511658E+00 5.75195601E-04-2.26871641E-07 3.89079845E-11-2.42728867E-15 2
7.58300239E+04-8.68734993E+00 4.09438385E+00 1.20464158E-02-1.86847101E-05 3
1.39238227E-08-4.04999103E-12 7.64360434E+04 5.14609920E+00 7.80527353E+04 4
12252-63-0
Al2O2 SIGMA=1 STATWT=1 IB=51.2 NU=1200,940,500,250(2),100(2) HF298=-403.1
+/-40. kJ REF=Gurvich 96 {HF298=-394.6+/- 32 KJ REF=JANAF 79} Max Lst Sq
Error Cp @ 1300 K 0.20%.
AL2O2 tpis96AL 2.O 2. 0. 0.G 200.000 6000.000 D 85.96188 1
9.14886135E+00 1.38425788E-03-5.42174706E-07 9.25638703E-11-5.75686436E-15 2
-5.15186949E+04-1.84651707E+01 4.83765565E+00 1.67010188E-02-2.23411191E-05 3
1.48421603E-08-3.96196410E-12-5.04957125E+04 2.97081413E+00-4.84809794E+04 4
60195-07-5
Al2O2+ ion SIGMA=4 STATWT=2 IA=8.6079 IB=14.5167 IC=23.1246 Nu=560,370,
320,180,460,600 REF=JANAF 79 HF298=557.4 kJ REF=B.McBride NASA TP-2002-211556
Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.12%.
AL2O2+ g 2/01AL 2.O 2.E -1. 0.G 298.150 6000.000 E 85.96133 1
9.34123094E+00 6.94394586E-04-2.76707023E-07 4.77747141E-11-2.99440751E-15 2
6.40422686E+04-1.90332289E+01 3.23329149E+00 2.88492189E-02-5.13168960E-05 3
4.23213274E-08-1.32832429E-11 6.51738538E+04 9.75307024E+00 6.70440994E+04 4
1344-28-1
AL2O3 Alpha Corrundum HF298=-1675.7 kJ REF=CODATA 89 Calc by B.McBride
NASA TP-2002-211556 Max Lst Sq Error Cp @ 500 K 0.16%.
AL2O3(a) coda89AL 2.O 3. 0. 0.S 200.000 1200.000 B 101.96128 1
2.60994032E+00 3.76023553E-02-4.63474789E-05 2.73301680E-08-6.21672705E-12 2
-2.03702845E+05-1.83258490E+01-8.37648940E+00 1.09323686E-01-2.25731157E-04 3
2.29482917E-07-9.22595951E-11-2.02316511E+05 2.94431298E+01-2.01539237E+05 4
AL2O3(b) coda89AL 2.O 3. 0. 0.S 1200.000 2327.000 B 101.96128 1
1.22306950E+01 3.61303142E-03-1.36449202E-06 5.02558143E-10-6.84618788E-14 2
-2.05837976E+05-6.58728585E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4
AL2O3(L) coda89AL 2.O 3. 0. 0.C 2327.000 6000.000 B 101.96128 1
1.95922550E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.02769330E+05-1.10862203E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4
1344-28-1
Al2O3(G) SIGMA=2 STATWT=1 IB=88.9 Nu=1030,400,1100,800,150(2),300(2),70(2)
HF298=-546.9 kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K 0.20%
AL2O3 tpis96AL 2.O 3. 0. 0.G 200.000 6000.000 C 101.96128 1
1.18224768E+01 1.72547969E-03-6.77407352E-07 1.15824576E-10-7.21083594E-15 2
-6.97100145E+04-3.05568543E+01 5.63487396E+00 2.44276632E-02-3.39723369E-05 3
2.31682578E-08-6.27929522E-12-6.82838850E+04 1.47501030E-02-6.57754372E+04 4
7440-37-1
Ar HF298=0. REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 35 (1971) p.211
Max Lst Sq Error 0.%
AR REF ELEMENT g 5/97AR 1. 0. 0. 0.G 200.000 6000.000 A 39.94800 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4
14791-69-6
Ar+ HF298=1526.778 kJ HF0=1520.572 kJ REF=C.E. Moore "Atomic Energy Levels"
NSRDS-NBS 35 (1971) {HF298=1526.778+/-9.85E-4 kJ REF=ATcT A} Thermal Electron
Convention.Max Lst Sq Error Cp @ 1300 K 0.26%
Ar+ g 1/99AR 1.E -1. 0. 0.G 298.150 6000.000 A 39.94745 1
2.88112242E+00-1.61448253E-04 1.88408792E-08 1.05317052E-12-2.29902592E-16 2
1.82698356E+05 3.47046630E+00 2.58499602E+00-1.27110792E-03 5.12646199E-06 3
-5.84033673E-09 2.13932496E-12 1.82879208E+05 5.48412539E+00 1.83628188E+05 4
30736-04-0
ArH Radical SIGMA=1 STATWT=2 We=73.4 Be=1.31072 REF=Burcat G3B3
{HF298=214. kJ Bouchaux et al JPC 116(36),(2012),9058} Max Lst Sq Error Cp @
400 K 0.01%.
ArH Radical T11/15AR 1.H 1. 0. 0.G 200.000 6000.000 E 40.95594 1
4.49587046E+00 2.70989159E-03-1.76156276E-09 3.05241459E-13-1.91785069E-17 2
2.40061898E+04 1.84166206E+00 4.41410992E+00 3.20961982E-03-1.14374282E-06 3
1.13668980E-09-4.12390169E-13 2.40171247E+04 2.20200418E+00 2.54677955E+04 4
12254-68-1
ArH+ cation SIGMA=1 STATWT=1 We=2637.6 Be=10.2405 REF=Burcat B3LYP/6-31G(d)
HF298=1165.2 kJ Thermal Electron REF=Lias Liebman Levine JPCRD 13,(1984),695
{HF298=1157.69+/-8. kJ REF=Burcat G3B3 Thermal Electron} Max Lst Sq Error Cp @
6000 K 0.24%
ArH+ cation T 4/15AR 1.H 1.E -1. 0.G 298.150 6000.000 E 40.95539 1
2.84790859E+00 1.40715760E-03-4.88979896E-07 7.70013804E-11-4.52405649E-15 2
1.39277512E+05 6.15415562E+00 3.57003961E+00-3.45436990E-04 1.72046662E-08 3
1.46160200E-09-8.64845666E-13 1.39088864E+05 2.41890043E+00 1.40140549E+05 4
7440-42-8
B Boron Solid and Liquid REFERENCE ELEMENT Tables calculated by B. McBride from
JANAF 83 Max Lst Sq Error Cp @ 330 K and 700 K 0.35%
B(S) J 6/83B 1. 0. 0. 0.S 200.000 2350.000 10.81100 1
1.83494094E+00 1.79198702E-03-7.97879498E-07 2.02764512E-10-1.92028345E-14 2
-7.83202899E+02-1.06433298E+01-1.15931693E+00 1.13777145E-02-1.06985988E-05 3
2.76106443E-09 7.31746996E-13-7.13339210E+01 4.36439895E+00 0.00000000E+00 4
B(L) J 6/83B 1. 0. 0. 0.L 2350.000 6000.000 B 10.81100 1
3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
3.36060019E+03-2.07322599E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-42-8
B HF298=565+/-12 kJ REF=Gurvich 96 Max Lst Sq Error @ 6000 K 0.04%
B g 5/97B 1. 0. 0. 0.G 200.000 6000.000 B 10.81100 1
2.49778455E+00 2.78534980E-06 3.94721627E-10-1.06041107E-12 2.33487521E-16 2
6.72092681E+04 4.22343763E+00 2.51055089E+00-6.20421035E-05 1.40066279E-07 3
-1.38303008E-10 4.98656349E-14 6.72067425E+04 4.16358201E+00 6.79534934E+04 4
19961-29-6
BBr SIGMA=1 STATWT=1 Be=0.497188 We=689.341 WeXe=3.58504 WeYe=-0.0014457
WeZe=-0.00001788 ALPHAE0.0035773 D0=0.102955E-5 BETA2=-9.E-13
ALPHA2=-1.03E-6 T0=18851.48 STATWT=6 Be=0.51545 We=766.68 WeXe=7.327
WeYe=-0.338505 WeZe=-0.0092919 ALPHAE=0.0035773 D0=0.0957486E-5
BETA2=-10.E-13 ALPHA2=-0.00000096 T0=33935.3 STATWT=2. HF298=240.95+/-12. kJ
REF=B. McBride {HF298=234.3 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 400 K 0.09
BBr g 9/98B 1.BR 1. 0. 0.G 200.000 6000.000 B 90.71500 1
4.06596622E+00 6.87896195E-04-3.58771313E-07 8.22912504E-11-5.15003813E-15 2
2.76967194E+04 3.59665066E+00 2.80394190E+00 5.83921724E-03-8.27760543E-06 3
5.47460751E-09-1.36792890E-12 2.79471713E+04 9.66575782E+00 2.89797424E+04 4
66581-66-6
BBr2 Dibromoborane SIGMA=2 STATWT=2 IAIBIC=7700. Nu=720,640,160 T0=10000.
SIGMA=2 STATWT=2 HF298=97.829 kJ REF=B.McBride NASA TP-2002-211556
{HF298=62.76 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.22%.
BBr2 g 9/98B 1.BR 2. 0. 0.G 200.000 6000.000 B 170.61900 1
6.68876371E+00 1.49409868E-04 4.43989571E-09 1.17461139E-12-4.43575189E-16 2
9.60198376E+03-3.11456588E+00 3.22727346E+00 1.39740570E-02-2.21303152E-05 3
1.65474267E-08-4.77509749E-12 1.03477699E+04 1.37175382E+01 1.17660111E+04 4
10294-33-4
BBr3 Boron Tribromide SIGMA=6 STATWT=1 IAIBIC=725000. Nu=279,378,826(2),
151(2) HF298=-205.3+/-3. kJ REF=Gurvich 96 {HF298=-204.18 kJ REF=JANAF 64
BBr3 tpis96B 1.BR 3. 0. 0.G 200.000 6000.000 B 250.52300 1
9.12363029E+00 9.11381834E-04-3.60183169E-07 6.18512364E-11-3.86211879E-15 2
-2.76565378E+04-1.37052438E+01 4.10461044E+00 2.20782595E-02-3.62530543E-05 3
2.85251244E-08-8.72212204E-12-2.66288327E+04 1.04362822E+01-2.46917738E+04 4
20583-55-5
BCl SIGMA=1 STATWT=1 BE=0.6912 WE=844.183 WEXE=5.34612 WEYE=0.0144995
WEZE=-0.00001464 ALFAE=0.0065674 D0=0.175419E-5 BETA1=7.19E-08
ALPHA2=0.00001471 T0=20200. STATWT=6 T0=36750.92 STATWT=2 HF298=183.17+/-20
kJ REF=B McBride NASA TP-2002-211556 {HF298=141.4 kJ REF=JANAF 64} Max Lst
Sq Error Cp @ 400 K 0.22%
BCL g 9/98B 1.CL 1. 0. 0.G 200.000 6000.000 B 46.26370 1
3.96060840E+00 7.88572232E-04-3.93577588E-07 8.74005809E-11-5.82788738E-15 2
2.07562581E+04 2.71464245E+00 3.07845655E+00 2.57184474E-03 5.37063987E-07 3
-3.86056863E-09 2.11037909E-12 2.10003108E+04 7.34667625E+00 2.20305751E+04 4
74930-81-7
BCL+ cation SIGMA=1 STATWT=2 Be=0.68 We=845 WeXe=5 ALPHAE=0.0056
T0=28000. STATWT=4 Be=0.68 We=845 WeXe=5 ALPHAE=0.0056 HF298=295.+/-10.
kcal REF=JANAF 98 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K
0.12%
BCL+ j 6/68B 1.CL 1.E -1. 0.G 298.150 6000.000 B 46.26315 1
4.12401984E+00 4.36414184E-04-1.54895042E-07 2.59278088E-11-1.46602884E-15 2
1.47120811E+05 2.54523130E+00 2.68536161E+00 5.53182543E-03-7.19657479E-06 3
4.51432470E-09-1.10493619E-12 1.47457585E+05 9.68829414E+00 1.48448916E+05 4
22395-93-3
BClF SIGMA=1 STATWT=2 IAIBIC=190. NU=1320,830,365 T0=20000. SIGMA=1
STATWT=2 HF0=-280+/-10 kJ REF=Gurvich 96. {HF298=-314+/-29 kJ REF=JANAF 64}
Max Lst Sq Error Cp @ 1300 K 0.23 kJ
BFCL tpis96B 1.F 1.CL 1. 0.G 200.000 6000.000 D 65.26210 1
5.76165330E+00 1.28619826E-03-5.17515101E-07 9.12079695E-11-5.70185549E-15 2
-3.55454499E+04-1.77915806E+00 3.48319665E+00 6.58029375E-03-2.67034147E-06 3
-2.77025009E-09 1.99294374E-12-3.48807968E+04 1.01963386E+01-3.35779340E+04 4
14720-30-0
BCLF2 SIGMA=2 STATWT=1 IAIBIC=3800. Nu=1431,1251,697,609,427,366
HF298=-888.+/-5kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1300K 0.34%.
BF2CL tpis96B 1.F 2.CL 1. 0.G 200.000 6000.000 B 84.26051 1
7.73893383E+00 2.29588351E-03-8.94592203E-07 1.52235905E-10-9.44749261E-15 2
-1.09560624E+05-1.24820999E+01 2.17355072E+00 2.14020444E-02-2.74951023E-05 3
1.81053779E-08-4.90285712E-12-1.08191088E+05 1.53952705E+01-1.06801243E+05 4
13842-52-9
BCl2 SIGMA=2 STATWT=2 IAIBIC=880. NU=780,270,850 T0=15300. SIGMA=2
STATWT=2 HF0=-62+/-10 kJ REF=Gurvich 96 {HF298=-79.5+/-12.6 kJ REF=JANAF 72}
BCL2 tpis96B 1.CL 2. 0. 0.G 200.000 6000.000 B 81.71640 1
6.26222328E+00 7.90613091E-04-3.38073848E-07 6.61683171E-11-4.49230429E-15 2
-9.39775568E+03-3.69872932E+00 3.15653365E+00 1.11779178E-02-1.28090903E-05 3
5.90336869E-09-6.52291343E-13-8.65845323E+03 1.18190344E+01-7.32231845E+03 4
54310-36-0
BCL2+ Dichlorodiborane cation SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2)
T0=16000. SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2)
T0=35000. SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2)
HF298=672.315+/-20. kJ REF=B McBride NASA TP-2002-211556 Thermal Electron
Convention. Max Lst Sq Error Cp @ 6000 K 0.13%
BCL2+ g 1/01B 1.CL 2.E -1. 0.G 298.150 6000.000 C 81.71585 1
6.97131742E+00 5.84599002E-04-2.57827545E-07 5.15593459E-11-3.49492517E-15 2
7.86329160E+04-9.17656801E+00 3.78496240E+00 1.41161616E-02-2.31271819E-05 3
1.79679964E-08-5.39578522E-12 7.92759567E+04 6.11303420E+00 8.08604959E+04 4
14720-31-1
BCL2F DichloroFluoro Borane SIGMA=2 STATWT=1 IAIBIC=12400. Nu=1321,1001,
566,529,338,271 HF298=-643.+/-5. kJ REF=Gurvich 96. Max Lst Sq. Error Cp @
1200 K 0.28%.
BFCL2 tpis96B 1.F 1.CL 2. 0.G 200.000 6000.000 B 100.71480 1
8.26039261E+00 1.78022592E-03-6.96912138E-07 1.18953078E-10-7.39720747E-15 2
-8.01821539E+04-1.37080355E+01 2.52953441E+00 2.34730145E-02-3.43411634E-05 3
2.52332335E-08-7.43935675E-12-7.88751178E+04 1.44952306E+01-7.73346836E+04 4
10294-34-5
BCl3 Boron Trichloride SIGMA=6 STATWT=1 IAIBIC=38050. NU=962.1(2),471,458.78,
256(2) HF298=-404.5+/-1.3 kJ REF=Gurvich 96 {HF298=-403.0+/-2.1 kJ
REF=JANAF 64} Max Lst Sq Error Cp @ 1200 K 0.21%
BCL3 tpis96B 1.CL 3. 0. 0.G 200.000 6000.000 B 117.16910 1
8.73621943E+00 1.30784587E-03-5.15359583E-07 8.83319544E-11-5.50852265E-15 2
-5.15844567E+04-1.59840186E+01 2.71699988E+00 2.56360798E-02-4.02411247E-05 3
3.06760610E-08-9.17648685E-12-5.03001690E+04 1.32267605E+01-4.86498904E+04 4
13768-60-0
BF SIGMA=1 STATWT=1 BE=1.535113 We=1410.3 WeXe=11.985 WeYe=0.0590165
WeZe=-1.7726E-4 ALPHAE=0.020148 D0=0.77478E-5 BETA2=-1.9E-12 ALPHA2=5.62E-5
T0=29144.3 STATWT=6 T0=51157.94 STATWT=2 HF0=-110.+/-10 kJ REF=Gurvich 96
{HF298=-115.9+/-13.8 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.22%.
BF g10/97B 1.F 1. 0. 0.G 200.000 6000.000 C 29.80940 1
3.63349517E+00 9.08616476E-04-3.32423811E-07 5.40751733E-11-2.91779867E-15 2
-1.40708272E+04 2.95282892E+00 3.77734584E+00-3.27993792E-03 1.19678620E-05 3
-1.28568520E-08 4.65242726E-12-1.39238331E+04 3.13736130E+00-1.28608762E+04 4
13842-55-2
BF2 SIGMA=2 STATWT=2 IAIBIC=43. NU=1350,1200,480 HF0=-500.+/-10 kJ
REF=Gurvich 96 {HF298=-589.9+/-13 kJ REF=JANAF 72} Max Lst Sq Error Cp @
1300 K 0.32%
BF2 tpis96B 1.F 2. 0. 0.G 200.000 6000.000 C 48.80781 1
5.39650008E+00 1.61732946E-03-6.27470630E-07 1.06464845E-10-6.59319570E-15 2
-6.19721588E+04-2.00244548E+00 3.76865982E+00 2.06633332E-03 8.29846306E-06 3
-1.31414580E-08 5.49423236E-12-6.13323161E+04 7.37107388E+00-6.00669076E+04 4
12355-90-7
BF2+ Bifluoro Boron cation SIGMA=2 STATWT=1 B0=0.258528 Nu=1550,900,370(2)
T0=25000. SIGMA=2 STATWT=1 B0=0.258528 Nu=1550,900,370(2) HF298=322.6+/-2.5
kJ REF=JANAF 70 Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.29%.
BF2+ j12/70B 1.F 2.E -1. 0.G 298.150 6000.000 C 48.80726 1
5.92460904E+00 1.59314819E-03-6.20914251E-07 1.05543287E-10-6.46137616E-15 2
3.67541791E+04-7.61355970E+00 3.05094377E+00 1.05591297E-02-1.16172347E-05 3
6.50464686E-09-1.50156075E-12 3.75095377E+04 7.00993580E+00 3.87980049E+04 4
26202-31-3
BF2- BifluoroBoron anion SIGMA=2 STATWT=1 IAIBIC=45. Nu=1200,1150,600
HF0=-728.+/-14 kJ REF=Gurvich 96 Thermal Electron Convention. Max Lst Sq Error
Cp @ 1300 K 0.32
BF2- tpis96B 1.F 2.E 1. 0.G 298.150 6000.000 C 48.80835 1
5.50094074E+00 1.52462376E-03-5.94463182E-07 1.01189590E-10-6.28031898E-15 2
-9.02054435E+04-3.40424838E+00 2.85128358E+00 7.30572093E-03-2.39694156E-06 3
-3.42053664E-09 2.18648428E-12-8.94036302E+04 1.06447945E+01-8.82557076E+04 4
7637-07-2
BF3 TriFluoroBoron SIGMA=6 STATWT=1 IAIBIC=1068.8 NU=1464.03(2),888,696.8,
479.7(2) HF298=-1136.0+/-0.8 kJ REF=Gurvich 96 {HF298=-1135.6+/-1.7 kJ
BF3 tpis96B 1.F 3. 0. 0.G 200.000 6000.000 B 67.80621 1
7.24978048E+00 2.77373964E-03-1.07633096E-06 1.82668972E-10-1.13149821E-14 2
-1.39304479E+05-1.24090625E+01 2.22087535E+00 1.68900633E-02-1.48070458E-05 3
4.87832090E-09-6.36706339E-14-1.37920272E+05 1.35262888E+01-1.36628617E+05 4
14874-70-5
BF4- tetrafluoroBoron Anion SIGMA=12 STATWT=1 IAIBIC=5100. Nu=1080(3),770,
530(3),360(2) HF0=-1750+/-40. kJ REF=Gurvich 96 {HF298=-1730+/-60 REF=NIST
2009} Thermal Electron Convention. Max Lst Sq Error Cp @ 0.32%
BF4- tpis96B 1.F 4.E 1. 0.G 298.150 6000.000 C 86.80516 1
1.03595420E+01 2.71707486E-03-1.06696286E-06 1.82460441E-10-1.13605743E-14 2
-2.15572394E+05-2.87290484E+01 2.93702838E-01 3.98890188E-02-5.58180327E-05 3
3.81239442E-08-1.03078793E-11-2.13268237E+05 2.09338646E+01-2.11830402E+05 4
13766-26-2
BH BORANE STATWT=1 Calculated from Gurvich's 96 values. HF298=448.727+/-2.
kJ REF=B. McBride from Bauchlicher et al JCP 93,(1990),502 and Martin Chem-Phys
Letters 273,(1997),98 {HF298=442.7+/-8.4 kJ REF=JANAF 64} Max Lst Sq Error
Cp @ 1300 K ***1.55%*** Unstable values between 900-1600 K
BH g12/99B 1.H 1. 0. 0.G 200.000 6000.000 B 11.81894 1
4.36481245E+00-1.24937835E-03 1.06376244E-06-1.99745820E-10 1.09267484E-14 2
5.25264191E+04-4.27227925E+00 3.54452288E+00-2.31822294E-04-1.32913349E-07 3
2.13393954E-09-1.32334931E-12 5.29202564E+04 5.30536063E-01 5.39691700E+04 4
13709-83-6
BHF2 DIFLUOROBORANE SIGMA=2 STATWT=1 IA=1.0402 IB=7.9974 IC=9.0376
NU=2640,1411,1174,1158,928,544 HF298=-733.9+/-3.3 kJ REF=JANAF
BHF2 J12/65B 1.H 1.F 2. 0.G 300.000 5000.000 B 49.81575 1
5.31845270E+00 4.74444660E-03-1.93378580E-06 3.55083820E-10-2.42936670E-14 2
-9.03750120E+04-3.04314020E+00 2.40536020E+00 9.27558440E-03 1.33864610E-06 3
-8.68078950E-09 4.12110150E-12-8.93884090E+04 1.28880442E+01-8.82623625E+04 4
14452-64-3
BH2 T0=0 SIGMA=2 STATWT=2 A0=41.649 B0=7.241 C0=6.001 NU=2657.9,2506.5,
972.8 T0=4203.9 SIGMA=2 STATWT=2 B0=6.13 Nu=2825.1,2589.7,950.8
HF298=328.909+/-10 kJ REF=B. McBride based on Gurvich 96 {HF298=201+/-63 kJ
BH2 g 2/00B 1.H 2. 0. 0.G 200.000 6000.000 B 12.82688 1
3.17823827E+00 3.39802269E-03-1.17144808E-06 1.83694379E-10-1.07698390E-14 2
3.84693397E+04 4.23720076E+00 3.81925489E+00 4.99292843E-04 3.63772323E-06 3
-3.55526161E-09 1.17672806E-12 3.83718704E+04 1.25280319E+00 3.95584417E+04 4
13283-31-3
BH3 SIGMA=6 STATWT=1 A0=B0=7.874 C0=3.879 NU=2601.57(2),2495.6,1196.7(2),
1147.5 REF= JACOX JPCRD 27(2),(1998),115 and Martin & Lee Chem Phys Letters
200(5),(1992),502 HF298=104.747 kJ HF0=108.603 kJ REF=B. McBride based on:
Alendorf & Melius JPC A 101,(1997),2670; Ruscic et al JCP 88,(1988),5580
{HF298=106.7+/-10 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 6000 K 0.58%.
BH3 g 1/00B 1.H 3. 0. 0.G 200.000 6000.000 C 13.83482 1
3.17527850E+00 6.17427788E-03-2.23882272E-06 3.63406302E-10-2.18285343E-14 2
1.12094785E+04 2.41422435E+00 4.42666215E+00-7.00976798E-03 3.12943526E-05 3
-3.32541110E-08 1.19951756E-11 1.13733711E+04-1.61098145E+00 1.25980484E+04 4
37365-60-9
BH4 Radical SIGMA=2 STATWT=2 IA=0.4846 IB=0.6356 IC=0.9549 Nu=2505,2390,
1967,1850,1332,993,939,837,598 HF298=255.210 kJ REF=B. McBride from Saxon JPC
97,(1993),9356 and Yu & Bauer JPCRD 27,(1998),807 Max Lst Sq Error Cp @ 1300 K
0.67%.
BH4 RADICAL g 5/00B 1.H 4. 0. 0.G 200.000 6000.000 B 14.84276 1
4.99717697E+00 7.54691378E-03-2.81116159E-06 4.64635113E-10-2.82647889E-14 2
2.84460556E+04-6.09010154E+00 3.07170585E+00 3.96501941E-03 1.87998198E-05 3
-2.55910479E-08 9.92380230E-12 2.94823208E+04 6.18419626E+00 3.06945901E+04 4
35325-82-7
BH5 SIGMA=1 STATWT=1 IA=0.7806854 IB=0.9306246 IC=0.9952568 Nu=3506,2544,
2397,1570,1153,1134,1135,967,882,642,115 (scaled) HF298=77.387 kJ HF0=87.199
kJ REF=B. McBride using data of Schreiner et al JCP 101,(1994),7625 and found
errors in Yu and Bauer JPCRD 27,(1998),807. Max Lst Sq Error Cp @ 200 K 0.65%
BH5 g 2/00B 1.H 5. 0. 0.G 200.000 6000.000 B 15.85070 1
5.63001253E+00 9.25919276E-03-3.33357121E-06 5.38883044E-10-3.22870816E-14 2
6.79501754E+03-8.08437491E+00 4.13394245E+00 4.85358870E-04 3.51963452E-05 3
-4.62278572E-08 1.84744407E-11 7.82503860E+03 2.72121825E+00 9.30747067E+03 4
13842-56-3
BI BoronIodide SIGMA=1 STATWT=1 Be=0.371756 We=579.574 WeXe=2.60140
ALPHAE=0.0020511 D0=6.2E-07 BETA2=-7.E-14
T0=16350. SIGMA=1 STATWT=6 Be=0.397634 We=663.044 WeXe=8.92243
WeYe=-0.0179407 ALPHAE=0.0041022 D0=6.2E-07 BETA2=-1.E-13 HF298=325.988+/-12
kJ REF=Gurvich 96 {HF298=305.43 kJ REF=JANAF 64} Max Lst Sq Error Cp @
6000 K 0.3%
BI g 9/98B 1.I 1. 0. 0.G 200.000 6000.000 B 137.71547 1
4.13255621E+00 6.65291824E-04-4.10620835E-07 1.14270722E-10-8.94353697E-15 2
3.79174528E+04 4.25559340E+00 2.73091932E+00 7.58474879E-03-1.36260384E-05 3
1.15117691E-08-3.70884446E-12 3.81551059E+04 1.07518189E+01 3.92070611E+04 4
18015-86-6
BI2 Boron DiIodide SIGMA=2 STATWT=2 IAIBIC=40000. Nu=630,540,110 T0=10000.
SIGMA=2 STATWT=2 HF298=238.796+/-10. kJ REF=Gurvich 96 {HF298=242.67 kJ
REF=JANAF 64}. Max Lst Sq Error Cp @ 1300 K 0.21%.
BI2 g 9/98B 1.I 2. 0. 0.G 200.000 6000.000 C 264.61994 1
6.80459970E+00 3.31397205E-05 4.93179475E-08-6.40587949E-12 2.41420669E-17 2
2.64731752E+04-1.67820962E+00 3.30649656E+00 1.58184225E-02-2.88093912E-05 3
2.45286763E-08-7.96352856E-12 2.71571466E+04 1.49424300E+01 2.86362424E+04 4
13517-10-7
BI3 Boron TriIodide SIGMA=6 STATWT=1 IAIBIC=5700000. Nu=711(2),308,190,
100(2) HF298=21.4+/-4. kJ REF=Gurvich 96 {HF298=71.13 kJ REF=JANAF 64}
BI3 tpis96B 1.I 3. 0. 0.G 200.000 6000.000 B 391.52441 1
9.35439067E+00 6.75697109E-04-2.68090033E-07 4.61564327E-11-2.88732429E-15 2
-4.03837817E+02-1.17290762E+01 4.77570675E+00 2.13024359E-02-3.74746956E-05 3
3.11384763E-08-9.93665650E-12 4.77352430E+02 9.99525145E+00 2.57381373E+03 4
12505-77-0
BO SIGMA=1 Calculated directly from Gurvich's 96 output data. HF298=20.406
+/-10 kJ REF=B. McBride from Gurvich's data {HF298=0+/-8 kJ REF=JANAF 68}
BO g 9/98B 1.O 1. 0. 0.G 200.000 6000.000 B 26.81040 1
3.19930509E+00 1.28879641E-03-4.86001058E-07 8.21491417E-11-4.87329870E-15 2
1.41041371E+03 5.80803135E+00 3.67484916E+00-1.63333933E-03 4.48009571E-06 3
-2.97435629E-09 5.32127044E-13 1.39729822E+03 3.84676174E+00 2.45431228E+03 4
12513-02-9
BO- SIGMA=1 STATWT=1 Be=1.805236 We=1891.1 WeXe=10.7289 WeYe=5.7138E-3
ALPHAE=0.015 D0=6.5E-6 HF298=-277.791+/-5. kJ REF=B.McBride NASA TP-2002-
211556 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300. K 0.30%.
BO- g 9/98B 1.O 1.E 1. 0.G 298.150 6000.000 B 26.81095 1
3.23328420E+00 1.22996701E-03-4.53707909E-07 7.54090133E-11-4.60203929E-15 2
-3.44681835E+04 4.92161972E+00 3.87992806E+00-3.18403213E-03 8.53657322E-06 3
-7.37315649E-09 2.22103762E-12-3.44875747E+04 2.30006602E+00-3.34103965E+04 4
23361-55-9
BOCl (OBCl) SIGMA=1 STATWT=1 IB=16.8 NU=1958,673,404(2)
HF298=-319.+/-10 kJ REF=Gurvich 96 {HF298=-316.298+/-29 kJ REF=JANAF 65}
BOCL tpis96B 1.O 1.CL 1. 0.G 200.000 6000.000 B 62.26310 1
5.71293823E+00 1.74647883E-03-6.65505939E-07 1.11679328E-10-6.86623867E-15 2
-4.02300726E+04-4.83545786E+00 1.98700316E+00 2.00158061E-02-3.78883756E-05 3
3.52097806E-08-1.24254900E-11-3.95219785E+04 1.26497863E+01-3.83109402E+04 4
N/A 288611-77-8 for BOCL2-

BOCL2 Boron-Oxide-Dichloride SIGMA=2 STATWT=2 IAIBIC=11700. Nu=1300,1000,
550,530,370,270 HF0=-360+/-60 kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K
0.30%
BOCL2 tpis96B 1.O 1.CL 2. 0.G 200.000 6000.000 C 97.71580 1
8.27629468E+00 1.76578225E-03-6.91683138E-07 1.18107053E-10-7.34656582E-15 2
-4.63399535E+04-1.32336391E+01 2.39601718E+00 2.42258320E-02-3.58262090E-05 3
2.65233670E-08-7.85785282E-12-4.50094060E+04 1.56539654E+01-4.34860878E+04 4
23361-56-0
BOF (OBF) SIGMA=1 STATWT=1 IB=9. NU=2081,900,502(2) HF0=-593.+/-10.kJ
REF=Gurvich 96 {HF298=-602+/-13 kJ REF=JANAF 65} Max Lst Sq Error Cp @
1300 K 0.35%
BOF tpis96B 1.O 1.F 1. 0.G 200.000 6000.000 C 45.80880 1
5.38825373E+00 2.04713905E-03-7.76007161E-07 1.29762595E-10-7.95808581E-15 2
-7.31931060E+04-4.64264170E+00 1.88356911E+00 1.66099549E-02-2.64255897E-05 3
2.18584423E-08-7.14518643E-12-7.24246927E+04 1.23702513E+01-7.13184915E+04 4
38150-67-3
BOF2 OBF2 SIGMA=2 STATWT=2 IAIBIC=1000. NU=1450,1369,856,700,500,491
HF0=-830+/-50. kJ REF=Gurvich 96 {HF298=-837+/-15 kJ REF=JANAF 66} Max Lst
Sq Error Cp @ 1300 K 0.38%
BOF2 tpis96B 1.O 1.F 2. 0.G 200.000 6000.000 C 64.80721 1
7.36112572E+00 2.66896920E-03-1.03736263E-06 1.76234005E-10-1.09237480E-14 2
-1.02873702E+05-1.13799205E+01 2.08915761E+00 1.73873506E-02-1.46826435E-05 3
3.77223865E-09 5.91939193E-13-1.01432072E+05 1.57924201E+01-1.00158362E+05 4
13840-88-5
BO2 T0=0. STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018
ALPHA3=0.0029 Nu=1052.1,1311.3,412.2(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
T0=0. STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018
ALPHA3=0.0029 Nu=1052.1,1311.3,443.6(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
T0=150.1 STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018
ALPHA3=0.0029 Nu=1052.1,1311.3,492.0(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
ALPHA3=0.0029 Nu=1052.1,1311.3,443.6(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
ALPHA3=0.0029 Nu=1052.1,1311.3,452.1(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
ALPHA3=0.0029 Nu=1052.1,1311.3,452.1(2) W=31.68
X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10.
HF298=-309.122 kJ REF=Gurvich 96 {HF298=-285+/-8 kJ REF=JANAF 68} Max Lst
Sq Error Cp @ 1300 K 0.27%
BO2 g10/97B 1.O 2. 0. 0.G 200.000 6000.000 B 42.80980 1
5.92333120E+00 1.64505429E-03-6.57854778E-07 1.17664829E-10-7.40779043E-15 2
-3.92552623E+04-7.09217319E+00 3.35853541E+00 6.75420503E-03-3.57034498E-07 3
-6.07636999E-09 3.34145180E-12-3.84665785E+04 6.59271095E+00-3.71786127E+04 4
14100-65-3
BO2- SIGMA=2 STATWT=1 IB=8.3 Nu=1050,2000,600(2) HF0=-708+/-20 kJ
REF=Gurvich 96 {HF298=-703.+/-16 kJ REF=Semenikin et al High Temp Phys
25,(1987),497} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.39%.
BO2- tpis96B 1.O 2.E 1. 0.G 298.150 6000.000 D 42.81035 1
5.21231678E+00 2.24022791E-03-8.54288443E-07 1.43391283E-10-8.81606815E-15 2
-8.78104184E+04-4.91160423E+00 1.93787929E+00 1.32287468E-02-1.60975660E-05 3
1.05724365E-08-2.90866512E-12-8.69764393E+04 1.15891424E+01-8.59333853E+04 4
14452-61-0
B2 Calculated from Gurvich's 96 table HF298=857.371+/-15 kJ REF=B. McBride
{SIGMA=2 T0=0(3) BE=1.236121 WE=1061.61 WEXE=9.536 ALFAE=0.01442411
T0=1271(5) BE=1.305 WE=1215.81 WEXE=9.995 ALFAE=0.0113
T0=14829(3) BE=1.275 WE=1114.83 WEXE=16.318 ALFAE=0.0175
T0=30573.4(3) BE1.183086 WE=946.59 WEXE=2.652 ALFAE=0.1133323
{HF298=829.7+/-33.5 kJ REF=JANAF 79} Max Lst Sq Error Cp @ 700 K 0.57%
B2 g 9/98B 2. 0. 0. 0.G 200.000 6000.000 A 21.62200 1
4.71992694E+00 1.85777438E-04 5.17239704E-08-1.59124632E-11 9.87161365E-16 2
1.01526729E+05-3.07351184E+00 3.82906379E+00-6.13839527E-03 3.03991411E-05 3
-3.92069831E-08 1.60596765E-11 1.02049903E+05 3.27983482E+00 1.03117382E+05 4
13701-67-2
B2CL4 DiboronTetraChloride SIGMA=4 STATWT=1 IAIBIC=540000. Ir=13.3 ROSYM=2
v2=630. CM-1 Nu=1122,401,176,728,289,917(2),512(2),104(2) HF298=-490.+/-10. kJ
REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K 0.20%.
B2CL4 g10/97B 2.CL 4. 0. 0.G 200.000 6000.000 B 163.43280 1
1.38515919E+01 1.36076739E-03-5.70860359E-07 1.01285614E-10-6.45255927E-15 2
-6.35449762E+04-3.56634416E+01 4.51510194E+00 3.89847400E-02-6.17119557E-05 3
4.69444424E-08-1.39959967E-11-6.15529878E+04 9.66032164E+00-5.89331181E+04 4
13965-73-6
B2F4 Diboron Tetrafluoride SIGMA=4 STATWT=1 IAIBIC=25500. Ir=3.94 ROSYM=2
V(2)=147 cm-1 Nu=1404,1375,1368,1151.2,673,657,541,380,326,318,150
HF298=-1438.+/-7. kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1300 K 0.38%
B2F4 g10/97B 2.F 4. 0. 0.G 200.000 3000.000 B 97.61561 1
1.14118912E+01 4.23787934E-03-1.69584159E-06 2.89094520E-10-1.78731288E-14 2
-1.77114912E+05-2.83354736E+01 3.68558985E+00 2.72776427E-02-2.76347570E-05 3
1.34051620E-08-2.50848725E-12-1.75043081E+05 1.12162507E+01-1.72950661E+05 4
12505-79-2
B2H SIGMA=1 STATWT=2 IB=3.3005 Nu=2689,865,475(2) scaled by 0.943 REF=Adams
& Page BRL-TR-3027 1989 Balistic Res. Labs. Aberdeen Proving Ground MD.
HF298=796.270 kJ REF=B. McBride from Yu & Bauer JPCRD 27(4),(1998),807 Max Lst
Sq Error Cp @ 6000 K 0.26%
B2H g 4/00B 2.H 1. 0. 0.G 200.000 6000.000 B 22.62994 1
5.18504101E+00 2.07957152E-03-7.51254505E-07 1.21694377E-10-7.30114168E-15 2
9.40291412E+04-4.61358310E+00 1.78646273E+00 1.84731458E-02-3.22334178E-05 3
2.76853172E-08-9.08375671E-12 9.46493721E+04 1.12917109E+01 9.57687220E+04 4
56125-74-7
B2H2 HBBH SIGMA=2 STATWT=3 B0=0.8536 Nu=2783,2745,1278,640(2),570(2) scaled
by 0.943 REF=Curtis & Pople JCP 91(8),(1989),4809 HF298=454.475+/-8.4 kJ
REF=B. Mc Bride based on Curtis as above and Yu and Bauer JPCRD 27(4),(1998),807
B2H2 g 4/00B 2.H 2. 0. 0.G 200.000 6000.000 B 23.63788 1
5.58156334E+00 4.38734629E-03-1.57757078E-06 2.54735583E-10-1.52486966E-14 2
5.26123657E+04-7.86952552E+00 6.64036081E-01 2.61572728E-02-4.05933989E-05 3
3.26272832E-08-1.02243675E-11 5.35988926E+04 1.55989674E+01 5.46604941E+04 4
19287-45-7
B2H6 Diborane SIGMA=4 STATWT=1 IA=1.0550 IB=4.9772 IC=4.5778 Nu=2609,2596,
2530,2520,2088,1924,1760,1603,1183,1172,1020,973,949,915,860,833,790,369
REF=Yu & Bauer JPCRD27(4),(1998),807 HF298=36.6+/-2 kJ REF=Gurvich 96 Max Lst
B2H6 g 5/00B 2.H 6. 0. 0.G 200.000 6000.000 B 27.66964 1
6.34020926E+00 1.46414839E-02-5.42487027E-06 8.93522105E-10-5.42252951E-14 2
1.02315098E+03-1.43086402E+01 2.63140639E+00 4.65757449E-03 4.86432985E-05 3
-6.55380190E-08 2.60018593E-11 3.09785399E+03 9.89051329E+00 4.40194311E+03 4
12045-60-2
B2O SIGMA=2 STATWT=1 IB=6.3 NU=1100,1000,200(2) REF=Gurvich 96
HF298=192.798+/-100. kJ REF=B. McBride {HF298=96+/-105 kJ REF=JANAF 66}
B2O g 9/98B 2.O 1. 0. 0.G 200.000 6000.000 D 37.62140 1
6.39190464E+00 1.12849038E-03-4.40232772E-07 7.49497920E-11-4.65195476E-15 2
2.10258116E+04-1.00108957E+01 4.34785552E+00 3.94842951E-03 4.53239777E-06 3
-1.07878952E-08 5.10967245E-12 2.16951940E+04 1.14500820E+00 2.31881395E+04 4
13766-28-4
B2O2 (BO)2 SIGMA=2 STATWT=1 IB=25.4 NU=2100,1899,650,420(2),213(2)
HF0=-460.+/-10 kJ REF=Gurvich 96 {HF298=-456.1+/-8.4 kJ REF=JANAF 64} Max
Lst Sq Error Cp @ 200 K 0.45%
B2O2 tpis96B 2.O 2. 0. 0.G 200.000 6000.000 B 53.62080 1
7.26111492E+00 3.12114233E-03-1.17899627E-06 1.96722547E-10-1.20474092E-14 2
-5.75201563E+04-1.26252617E+01 2.74838746E+00 2.67874512E-02-5.29978105E-05 3
5.18846782E-08-1.90347703E-11-5.66850895E+04 8.31701568E+00-5.50497246E+04 4
1303-86-2
B2O3 Boron Trioxide Cristal Hexagonal Calculated By B. McBride from Gurvich's 96
data and tables. HF298=-1273.5 +/- 1.4 kJ {HF298=1253.4 kJ REF=JANAF 79} The
polynomials of NASA cannot be reproduced as 7 coeficient polynomials above 298 K
B2O3(cr) tpis96B 2.O 3. 0. 0.S 100.000 298.150 B 69.62020 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-7.32318995E-01 3.48092423E-02-2.35971048E-05 3
0.00000000E+00 0.00000000E+00-1.54286318E+05 1.33395842E+00-1.53165971E+05 4
1303-86-2
B2O3 SIGMA=2 STATWT=1 IAIBIC=2000. NU=2100,2050,1120,1050,520,500,490(2),
85 HF298=-835.382+/-8. kJ REF=B.McBride NASA TP-2002-211556 {HF298=-836.0
+/-4.2 kJ REF=JANAF 71} Max Lst sq Error Cp @ 1300 K 0.44%
B2O3 tpis96B 2.O 3. 0. 0.G 200.000 6000.000 C 69.62020 1
8.46915952E+00 4.40163217E-03-1.67059423E-06 2.79569141E-10-1.71541438E-14 2
-1.03565804E+05-1.59934295E+01 2.34080569E+00 2.78970417E-02-4.09187137E-05 3
3.28878115E-08-1.07443327E-11-1.02109074E+05 1.42807698E+01-1.00472821E+05 4
13703-91-8
B3O3Cl3 (BOCl)3 TRICHLOROBOROXIN SIGMA=6 STATWT=1 IAIBIC=1900000.
NU=1037,807,333,1379,375,664,110(3),1345(2),1183(2),760(2),390(2),150(2),650(2)
HF0=-1630.+/-15. kJ REF=Gurvich 1996 {HF298=-1632+/-8 kJ REF=JANAF 65} Max
Lst Sq Error Cp @ 1300 K 0.37%.
B3O3CL3 tpis96B 3.O 3.CL 3. 0.G 200.000 6000.000 B 186.78930 1
1.87159257E+01 6.39372664E-03-2.49374913E-06 4.24585851E-10-2.63565767E-14 2
-2.03702383E+05-6.52760118E+01 3.59421724E+00 5.05754966E-02-4.66182384E-05 3
1.48921603E-08 5.70496667E-13-1.99699660E+05 1.20897860E+01-1.96762292E+05 4
13703-95-2
B3O3F3 (BOF)3 TRIFLUOROBOROXIN SIGMA=6 STATWT=1 IAIBIC=210000. NU=1436(2),
1416,1373(2),1372,964(2),826,711,700(2),646,495,462(2),316(2),120(3)
HF0=-2374.+/-12 kJ REF=Gurvich 96 {HF298=-2365.2+/-4.2 kJ REF=JANAF 65} Max
B3O3F3 tpis96B 3.O 3.F 3. 0.G 200.000 6000.000 B 137.42641 1
1.70494567E+01 8.04063751E-03-3.12500002E-06 5.30869022E-10-3.29042765E-14 2
-2.93210301E+05-6.08630537E+01 2.25600857E+00 4.65670247E-02-3.26831346E-05 3
1.27815924E-09 5.04500102E-12-2.89029739E+05 1.60605727E+01-2.86571196E+05 4
289-56-5
B3O3H3 BOROXIN SIGMA=6 STATWT=1 IAIBIC=5820. NU=2620(2),2216,1448,1389(2),
1213(2),1183,1050(2),990(2),918,906,811,539(2),450,200(2) HF0=-1190.+/-20. kJ
REF=Gurvich 96 {HF298=-1218+/-42 kJ REF=JANAF 65} Max Lst Sq Error Cp @
200 K 0.89%
H3B3O3 tpis96H 3.B 3.O 3. 0.G 200.000 6000.000 C 83.45502 1
1.18314569E+01 1.25459132E-02-4.70525148E-06 7.81331920E-10-4.76875965E-14 2
-1.50058299E+05-3.93407279E+01 2.79145107E+00 1.50410498E-02 4.80192255E-05 3
-8.00843589E-08 3.46383955E-11-1.46561481E+05 1.25317544E+01-1.44778344E+05 4
13460-51-0
H3B3O6 BORIC AQCID (HBO2)3 SIGMA=3 STATWT=1 IAIBIC=180000. NU=3500(3),
1500(3),1300(2),1000(3),950(2),800,650(2),600(2),500(4),450(2),300(2),120,120(2)
HF0=-2245+/-20 kJ REF=Gurvich 96 {HF298=-2272+/-13 kJ REF=JANAF 64} Max Lst
Sq Error Cp @ 1300 K 0.37%
H3B3O6 tpis96H 3.B 3.O 6. 0.G 200.000 6000.000 D 131.45322 1
1.93422797E+01 1.29459286E-02-4.64505602E-06 7.50541238E-10-4.49972278E-14 2
-2.79860769E+05-7.36162315E+01-4.98539143E-01 7.57350985E-02-7.72834572E-05 3
3.51447057E-08-4.74911163E-12-2.74859454E+05 2.66806271E+01-2.72257489E+05 4
1304-28-5
BaO Calculated by B. McBride from Gurvich's 1982 compendium. HF298=-117.95 kJ
Max Lst Sq Error Cp @ 2700 K **0.94%**
BaO T 2/03BA 1.O 1. 0. 0.G 200.000 6000.000 B 153.32640 1
3.55502804E+00 1.95444826E-03-1.45135366E-06 4.38035990E-10-3.76904801E-14 2
-1.53106549E+04 7.55560778E+00 2.78388903E+00 6.15838284E-03-9.25760577E-06 3
6.55343820E-09-1.77963615E-12-1.52198605E+04 1.09786578E+01-1.41858029E+04 4
7440-69-9
Bi Solid-Liquid REFERENCE ELEMENT from Barin's table HF298=0.0 Liquid corrected
by Egil Jahnsen
Bi(S) REF ELEME T04/09BI 1. 0. 0. 0.S 298.150 544.520 E 208.98038 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.72532989E+00 5.66026712E-02-2.06587441E-04 3
3.31549960E-07-1.90687852E-10-4.43272082E+02 1.21008997E+01 0.00000000E+00 4
Bi(L) REF ELEME EJ7/14BI 1. 0. 0. 0.L 544.520 1200.000 E 208.98038 1
7.10649354E+00-1.31411427E-02 1.77401529E-05-1.10487061E-08 2.64230487E-12 2
-4.94449456E+02-2.84361060E+01 7.10649354E+00-1.31411427E-02 1.77401529E-05 3
-1.10487061E-08 2.64230487E-12 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Bi(L) REF ELEME EJ7/14BI 1. 0. 0. 0.L 1200.000 2000.000 E 208.98038 1
3.27091239E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
4.52284563E+02-9.23230501E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-69-9
Bi Gas From I.Barin's table 298-2000 K HF298=207. kJ REF=CODATA 89 Cox
Wagman Medvedev CODATA KEY Values. {HF298=208.735 kJ REF=Gurvich Thermel 92;
HF298=209.618 kJ REF=Barin 95} Max Lst Sq Error Cp @ 400 K 0.41%
Bi GAS T04/09BI 1. 0. 0. 0.G 298.150 2000.000 C 208.98038 1
2.69503257E+00-5.84703149E-04 6.42405054E-07-3.09795281E-10 5.65298164E-14 2
2.41030352E+04 7.24612377E+00 2.25869265E+00 1.70777800E-03-4.12095948E-06 3
4.16389211E-09-1.50993426E-12 2.41757937E+04 9.24984122E+00 2.48962356E+04 4
16463-30-2
Bi+ cation Calculated from Gurvich's table 1992 Thermel. HF298=219.463 kcal
Thermal Electron Convention. Max Lst Sq Error Cp @ 1500 K 0.80%
Bi+ T09/10BI 1.E -1. 0. 0.G 298.150 6000.000 C 208.97983 1
2.55335638E+00 3.48524743E-05-1.67298956E-07 8.78149509E-11-8.72927092E-15 2
1.09656809E+05 6.50141483E+00 2.50095458E+00-7.10226028E-06 1.79357845E-08 3
-1.92367845E-11 7.44425995E-15 1.09691971E+05 6.84437154E+00 1.10437439E+05 4
14899-70-8
BiCl MonoChloroBismuth STATWT=1 SIGMA=1 T0=0 WE=308.7 WEXE=0.96 Be=0.0921
DE=3.1E-08 T0=21801.8 We=220.3 WEXE=2.47 WEYE=-0.02 BE=0.07927 De=3.9E-08
T0=23054.5 WE=217.5 WEXE=2.95 Be=0.0739 REF=Huber & Herzberg HF298=74.30 kJ
REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 400 K 0.16%
BiCl T01/10BI 1.CL 1. 0. 0.G 200.000 6000.000 B 244.43308 1
4.35281905E+00 2.65992323E-04-1.22011341E-07 2.37565731E-11-8.95346699E-16 2
7.62502558E+03 5.87410035E+00 3.41219453E+00 6.00621474E-03-1.29935667E-05 3
1.25782975E-08-4.48347886E-12 7.74393880E+03 1.00030585E+01 8.93618505E+03 4
N/A
BiCl2 DiChloroBismuth SIGMA=2 STATWT=1 IA=19.17188 IB=40.43033 IC=59.60222
Nu=86.8,196.2,205.3 REF=PM3 MOPAC 2000 HF298=-22.393 kcal REF=Burcat PM3
BiCl2 T03/09BI 1.CL 2. 0. 0.G 200.000 6000.000 E 279.88578 1
6.93556726E+00 6.85119323E-05-2.74305593E-08 4.75087699E-12-2.98404092E-16 2
-1.33517499E+04-8.00334150E-01 5.75400396E+00 7.15022387E-03-1.60056705E-05 3
1.57724559E-08-5.68991218E-12-1.31889661E+04 4.43552578E+00-1.12685308E+04 4
7787-60-2
BiCl3 TrichloroBismuth SIGMA=3 STATWT=1 IA=54.6779 IB=54.6957 IC=79.6600
Nu=84.64,84.67,86.70,151.5(2),172.75 REF=PM3 MOPAC 2000 HF298=-265.266 kJ
REF=Barin 96 {HF298=-42.6 kcal REF=PM3 MOPAC2000; HF298=-64. kcal REF=Wagman
Evans 1982 NBS Thermodynamic Tables JPCRD Sup. 1 11 1982; HF298=-42. kcal
REF=Takhistov Golovin J Mol Struct 784, (2006),47-68} Max Lst Sq Error Cp @
400 K 0.12%
BiCl3 T02/09BI 1.CL 3. 0. 0.G 200.000 6000.000 E 315.33848 1
9.92700882E+00 7.76622020E-05-3.11050067E-08 5.38854795E-12-3.38510601E-16 2
-3.48805118E+04-1.17106278E+01 8.53575155E+00 8.49953237E-03-1.91571561E-05 3
1.89603492E-08-6.85986093E-12-3.46916749E+04-5.56244731E+00-3.19039847E+04 4
N/A
BiF SIGMA=1 STATWT=1 T0=0 We=510.7 WeXe=2.05 Be=6 T0=22959.7 We=381.0
WeXe=3.00 WeYe=0.1 Be=6 REF=Hubert & Herzberg Webbook 2009 HF298=-29.384 kJ
REF=Barin 95 {HF298=+7.076 kcal REF=Burcat MOPAC 2000 PM3} Max Lst Sq Error
Cp @ 700 K 0.11%
BiF T03/09BI 1.F 1. 0. 0.G 200.000 6000.000 B 227.97878 1
4.34748630E+00 1.85734245E-04-6.25665190E-08 1.04966034E-11-6.18524185E-16 2
-4.87798536E+03 5.26504022E+00 2.77993837E+00 8.06625719E-03-1.56766335E-05 3
1.40550268E-08-4.74405678E-12-4.60845482E+03 1.25241377E+01-3.53406274E+03 4
15978-96-8
BiF2 DiFluoroBismuth SIGMA=2 STATWT=1 IA=10.2732 IB=12.9560 IC=23.2293
Nu=664.7,650.9,176.1 HF298=-47.887 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq
Error Cp @ 1200 K 0.12%.
BiF2 T03/09BI 1.F 2. 0. 0.G 200.000 6000.000 E 246.97719 1
6.50765865E+00 5.14238461E-04-2.03747630E-07 3.50443523E-11-2.19063554E-15 2
-2.61876644E+04-2.76693726E+00 3.10494417E+00 1.51822381E-02-2.53454260E-05 3
1.99770051E-08-6.06775824E-12-2.55107670E+04 1.35100928E+01-2.40975365E+04 4
7787-61-3
BiF3 Trifluorobismuth SIGMA=2 STATWT=1 IA=22.1333 IB=22.1386 IC=25.5421
Nu=675,655(2),190,179.3(2) REF=Burcat MOPAC 2000 PM3 HF298=-707.933 kJ
REF=Barin 95 {HF298=-83.528 kcal REF=Burcat PM3 MOPAC 2000; HF298=-168. kcal
REF=Takhistov Golovin J Mol Struct 784,(2006),47-68} Max Lst Sq Error Cp @
1200 K 0.15%
BiF3 T03/09BI 1.F 3. 0. 0.G 200.000 6000.000 C 265.97559 1
9.21496532E+00 8.20516621E-04-3.25231533E-07 5.59548056E-11-3.49842258E-15 2
-8.81278923E+04-1.55992387E+01 3.40454174E+00 2.69570568E-02-4.72411686E-05 3
3.89816435E-08-1.23393667E-11-8.70113416E+04 1.19679113E+01-8.51442839E+04 4
18288-22-7
BiH3 Bismuthine SIGMA=3 STATWT=1 A0=B0=2.6416 C0=2.6010 Nu=1733,1734.5(2),
726.7,751.2(2) REF=Jerzembeck et al Angew. Chem. Int. Ed 41,(2002),2550
HF298=13.965 kcal REF=Burcat PM3 MOPAC 2000. {HF298=230.1 kJ REF=Gunn JPC 68,
(1964),949} Max Lst Sq Error Cp @ 1300 K 0.57%
BiH3 T04/09BI 1.H 3. 0. 0.G 200.000 6000.000 B 212.00420 1
5.67927078E+00 4.25312508E-03-1.62657763E-06 2.73494335E-10-1.68340425E-14 2
4.76243122E+03-4.49793458E+00 2.87403448E+00 7.02489872E-03 5.40796516E-06 3
-1.16066201E-08 4.86220023E-12 5.83115485E+03 1.13311858E+01 7.02742074E+03 4
18933-08-9
BiI Iodo Bismuthylene STATWT=2 T0=0 IB=102.144 WE=163.8 WEXE=0.28
WEYE=-0.005 ALPHAE=6.979E-5 De=2.996E-9 REF=Huber & Herzberg, Webbook 2009
HF298=24.57 kcal REF=Burcat PM3 MOPAC 2000. Max Lst Sq Error Cp @ 400 K 0.04%
BiI T05/09BI 1.I 1. 0. 0.G 200.000 6000.000 D 335.88485 1
4.48009913E+00 8.55762188E-05-8.47765445E-09 1.46852138E-12-9.22476939E-17 2
1.10207895E+04 8.16032073E+00 4.10593183E+00 2.34267972E-03-5.12270466E-06 3
5.06238155E-09-1.82971447E-12 1.10718435E+04 9.81542142E+00 1.23640335E+04 4
10361-43-0
Bi(OH)3 Bismuth Trihydroxy SIGMA=3 STATWT=1 IA=21.7533 IB=21.8541 IC=28.9442
[Ir(OH)=0.1176 ROSYM=1 V3=1000. cm-1 estim after Sb(OH)3]x3 HF298=-47.379 kcal
REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 700 K 0.29%.
Bi(OH)3 T04/09BI 1.O 3.H 3. 0.G 200.000 6000.000 E 260.00240 1
1.27325521E+01 2.73923374E-03-6.48426216E-07 6.95834309E-11-2.74016002E-15 2
-2.78046940E+04-3.12776697E+01-2.16950971E+00 8.61873404E-02-1.71661227E-04 3
1.53524671E-07-5.09910726E-11-2.57885242E+04 3.53158071E+01-2.38419024E+04 4
1332-64-5
BiO Bismuth Monoxide SIGMA=1 STATWT=1 T0=0 We=692.4 WeXe=4.34 Be=0.3034
ALPHAE=2.2E-03 De=2.21E-07 T0=14187.0 We=508.8 WeXe=2.78 Be=0.24715
ALPHAE=1.67E-3 De=2.3E-07 T0=28738. We=483. ALPHAE=0.0029 Be=0.260
REF=Hubert & Herzberg Webbook 2009 HF298=121.3+/-12.6 kJ REF=Pedley & Marshall
JPCRD 12,(1983),957 {HF298=295.44 kJ REF=Burcat PM3 MOPAC2000.} Max Lst Sq
Error Cp @ 6000 K 0.23%
BiO T03/09BI 1.O 1. 0. 0.G 200.000 6000.000 B 224.97978 1
4.24657987E+00 3.43584130E-04-1.60538140E-07 4.32265716E-11-3.40913557E-15 2
1.32390967E+04 5.15096708E+00 2.80644973E+00 5.79672282E-03-8.15927918E-06 3
5.34413523E-09-1.31858530E-12 1.35567126E+04 1.22070900E+01 1.45889535E+04 4
12187-12-1
Bi2 T0=0 We=172.71 WeXe=0.341 WeYe=-0.0018 Be=0.022781 ALPHAE=5.5E-05
De=1.50E-09 T0=5000. We=127.0 WeXe=0.29 WeYe=-0.001 Be=0.0179 ALPHAE=4.6E-5
REF=Hubert & Herzberg Webbook 2009. HF298=220. kJ REF=CODATA89 Cox, Wagman
Medvedev CODATA Key Values. {HF298=231.208 kJ REF=Barin 95} Max Lst Sq Error
Cp @ 1300 K 0.87%
Bi2 GAS T04/09BI 2. 0. 0. 0.G 200.000 3000.000 b 417.96076 1
3.68675838E+00 1.12759583E-03-1.91694277E-07-3.45716734E-12 1.96445875E-15 2
2.54570066E+04 1.24648090E+01 4.06420330E+00 2.57463196E-03-5.60348087E-06 3
5.38053763E-09-1.79472479E-12 2.51733116E+04 9.77087641E+00 2.64597673E+04 4
1304-76-3
Bi2O3 Bismuth(III)Oxide SIGMA=2 STATWT=1 IA=17.4289 IB=163.8037 IC=163.80473
Nu=591,580,562.8(2),529.9(2),265.4(2),187.5 HF298=90.059 kcal REF=Burcat PM3
MOPAC 2000 Max Lst Sq Error Cp @ 700 K 0.29%
Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 E 465.95896 1
1.18017633E+01 1.25887600E-03-5.00531986E-07 8.62904280E-11-5.40270329E-15 2
4.14383493E+04-2.73217517E+01 1.92391692E-01 5.88477140E-02-1.13411599E-04 3
1.00869101E-07-3.38566126E-11 4.34648636E+04 2.66081738E+01 4.53191897E+04 4
N/A
Bi2O3 O=Bi-O-Bi=O SIGMA=2 STATWT=1 IA=10.5090 IB=266.5321 IC=277.0412
Nu=617.3,505.3,480.2,433.4,203(2),170.7,149.8,73.8 HF298=152.17 kcal
REF=Burcat PM3 MOPAC 2000 Max Lst Sq error Cp @ 700 K 0.27%
Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 F 465.95896 1
1.22807731E+01 7.57265565E-04-3.01474387E-07 5.20175693E-11-3.25876907E-15 2
7.27018513E+04-2.56583980E+01 4.28947965E+00 4.25248172E-02-8.58111840E-05 3
7.89623053E-08-2.71800951E-11 7.40204008E+04 1.10215844E+01 7.65744800E+04 4
10097-32-2
BR Calculated by Ruscic ATcT C HF298=111.852+/-0.06 kJ REF=ATcT C
{HF298=111.86+/-0.06 REF=JANAF 82} Max Lst Sq Error Cp @ 1200 K 0.19%
Br Bromine atom ATcT/CBR 1. 0. 0. 0.G 200.000 6000.000 B 79.90400 1
2.08902355E+00 7.11612338E-04-2.69886632E-07 4.15012215E-11-2.31379689E-15 2
1.28556222E+04 9.07042853E+00 2.48422309E+00 1.61406290E-04-5.63460901E-07 3
7.46724224E-10-2.58956029E-13 1.27084065E+04 6.86656618E+00 1.34526268E+04 4
22541-56-6
Br+ DATA from Moore NSRDS-NBS 34 1979 and NSRDS-NBS 35 1971 HF298=1257.917
+/-0.055 kJ REF=ATcT A 2005 {HF298=1257.792 kJ REF=B. McBride} Thermal
Electron Convention.Max Lst Sq Error Cp @ 6000 K 0.52%
Br+ g10/97BR 1.E -1. 0. 0.G 298.150 6000.000 A 79.90345 1
1.95531738E+00 1.07207917E-03-4.45380446E-07 7.90914290E-11-5.05994962E-15 2
1.50718627E+05 9.95824000E+00 2.45881840E+00 4.23467390E-04-1.53228388E-06 3
2.19614586E-09-8.90100180E-13 1.50549477E+05 7.18781693E+00 1.51291778E+05 4
24959-67-9
Br- Cp S and H calculated by B. McBride HF298=-218.874+/-0.055 kJ REF=ATcT A
2005 {HF298=-290.0 REF=B. McBride} Thermal Electron Convention.
Br- g10/97BR 1.E 1. 0. 0.G 298.150 6000.000 C 79.90455 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.70697164E+04 5.41955617E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.70697164E+04 5.41955617E+00-2.63243414E+04 4
13863-41-7
BrCL Bromine Monochloride From Gurvich's original 89 Tables. HF298=14.79 kJ
HF0=22.23 kJ {HF298=14.43+/-0.06 kJ REF=ATcT C; HF298=14.64 kJ REF=JANAF 65}
BrCL tpis89BR 1.CL 1. 0. 0.G 200.000 6000.000 B 115.35670 1
4.94407451E+00-9.04227983E-04 5.97460034E-07-1.22751767E-10 7.57259137E-15 2
2.29402149E+02 6.95986052E-01 2.91316204E+00 8.01066984E-03-1.63333407E-05 3
1.52022507E-08-5.27061456E-12 6.70852744E+02 1.04867475E+01 1.77871131E+03 4
13536-59-9
DBr Deuterium Bromide HF298=-37.036 kJ HF0=-29.16 kJ REF=Gurvich 89 Max Lst
Sq Error Cp @ 6000 K 0.37%
DBr RUS 89D 1.BR 1. 0. 0.G 200.000 6000.000 B 81.91810 1
3.22932705E+00 1.27632694E-03-4.73731331E-07 8.51651961E-11-5.76511714E-15 2
-5.51301106E+03 5.74862955E+00 3.68870551E+00-1.77751272E-03 5.00542963E-06 3
-3.55775119E-09 7.52451506E-13-5.51277091E+03 3.91436607E+00-4.45444121E+03 4
17376-13-5
DOBr Deutherated Hypobromic acid SIGMA=1 STATWT=1 IA=0.2625 IB=8.7535
IC=9.016 Nu=2652,854,621.8 REF=M. Jacox NIST Webbook 2010 HF298=-15.75+/-2.5
kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 0.27%
DOBR T 1/11D 1.O 1.BR 1. 0.G 200.000 6000.000 C 97.91750 1
4.76084324E+00 2.01096237E-03-7.26149271E-07 1.17574986E-10-7.05123079E-15 2
-9.52520106E+03 2.38688401E+00 2.84556180E+00 9.41293892E-03-1.19433448E-05 3
7.78657607E-09-1.94555191E-12-9.10139286E+03 1.17520922E+01-7.92566249E+03 4
13863-59-7
BrF Bromine Monofluoride From Gurvich's 89 original Tables. HF0=-51.2+/-1 kJ
HF298=-58.85 kJ Max Lst Sq Error Cp @ 6000 K 0.96%.
BrF tpis89BR 1.F 1. 0. 0.G 200.000 6000.000 B 98.90240 1
4.70485660E+00-4.93114310E-04 3.17567567E-07-4.74173599E-11 1.33803517E-15 2
-8.59408850E+03 5.66622956E-01 2.77974859E+00 6.21877572E-03-9.36181591E-06 3
6.67211180E-09-1.82558967E-12-8.11296109E+03 1.02094886E+01-7.07816155E+03 4
7787-71-5
BrF3 Bromine Trifluoride SIGMA=2 STATWT=1 IAIBIC=4528. Nu=675,614,552,350,
242,238 HF298=-255.6+/-3 kJ HF0=-244.8 kJ REF=Gurvich 89. Max Lst Sq Error
Cp @ 700 K 0.22%.
BrF3 tpis89BR 1.F 3. 0. 0.G 200.000 6000.000 B 136.89921 1
9.20828836E+00 8.30392457E-04-3.29835256E-07 5.68255169E-11-3.55627443E-15 2
-3.37231773E+04-1.76182105E+01 1.99378648E+00 3.61697802E-02-6.89696747E-05 3
6.09279559E-08-2.03597331E-11-3.24449700E+04 1.59970023E+01-3.07414388E+04 4
7789-30-2
BrF5 Bromine Pentafluoride SIGMA=4 STATWT=1 IAIBIC=28900. Nu=684,644(2),584,
547,415(2),370,312,277,245(2) HF298=-428.8+/-2 kJ HF0=-413.65 kJ REF=Gurvich
89 Max Lst Sq Error Cp @ 200 K 0.33%.
BrF5 tpis89BR 1.F 5. 0. 0.G 200.000 6000.000 B 174.89602 1
1.44221600E+01 1.65635753E-03-6.58250468E-07 1.13445087E-10-7.10133924E-15 2
-5.63413631E+04-4.47395740E+01-6.78291507E-01 7.69576912E-02-1.49146145E-04 3
1.33361285E-07-4.49679290E-11-5.37154081E+04 2.53375233E+01-5.15724919E+04 4
10035-10-6
HBr HYDROBROMIC ACID CALCULATED FROM ORIGINAL TABLES REF=Shenyavskaya & Yougman
JPCRD 33,(2004),923 HF298=-35.85+/-0.15 kJ REF=ATcT C {HF298=-36.05+/-0.15 kJ
REF=Ruscic ATcT D; HF298=-36.29+/-0.16 kJ REF=Gurvich 89} Max Lst Sq Error Cp
@ 6000 K 0.33%
HBr Hydrogen bro ATcT/CBR 1.H 1. 0. 0.G 200.000 6000.000 B 80.91194 1
2.83372014E+00 1.48517671E-03-5.13137154E-07 8.73711119E-11-5.72363001E-15 2
-5.17620691E+03 7.43754245E+00 3.48117971E+00 3.42734055E-04-1.80532777E-06 3
3.61180553E-09-1.74298435E-12-5.35537141E+03 4.01309183E+00-4.31185963E+03 4
12258-64-9
HBr+ Hydrobromic acid cation (Br Isotop=81) SIGMA=1 STATW=2 T0=0 BE=8.0721
We=2441.52 WeXe=47.40 ALPHAE=0.2363 De=3.48E-4 T0=28421. BE=5.9702
We=1404.0 WeXe=37.75 ALPHAE=0.2476 De=4.30E-4 STATWT=2 REF=Huber &
Herzberg Webbook 2011 HF298=1096.+/-0.15 kJ REF=ATcT C 2011 Max Lst Sq Error
Cp @ 1300 K 0.23%.
HBr+ Hydrogen Br T 7/11H 1.BR 1.E -1. 0.G 298.150 6000.000 A 80.91139 1
2.91605577E+00 1.46155203E-03-5.00180427E-07 7.87879305E-11-4.43683244E-15 2
1.30906461E+05 7.66664354E+00 3.69571144E+00-1.34428278E-03 2.68244621E-06 3
-9.97161905E-10-8.49344970E-14 1.30753934E+05 3.87426881E+00 1.31817750E+05 4
13517-11-8
HOBr Hypobromic acid T0=0 SIGMA=1 STATWT=1 A0=20.470 B0=0.353 C0=0.346
Nu=3615,1163,620 T0=21900. REF=Jacox JPCRD 32,(2003),1 HF298=-61.78+/-0.54 kJ
REF=Ruscic ATcT C {HF298=-62.71+/-0.69 kJ REF=Ruscic ATcT D 2013;
HF298=-13.93+/-2. kcal REF=Burcat G3B3; HF298=-14.8+/-1 kcal REF=Lock et al
JPC 100,(1996),7972} Max Lst Sq Error Cp @ 200 K 0.27%
HOBr Hypobromous ATcT/CBR 1.H 1.O 1. 0.G 200.000 6000.000 B 96.91134 1
4.52559122E+00 1.88368072E-03-6.04303745E-07 8.98998654E-11-5.06961671E-15 2
-8.92977368E+03 3.31036380E+00 3.31731799E+00 5.05328752E-03-1.73682519E-06 3
-2.67712334E-09 1.93314146E-12-8.62468312E+03 9.49126178E+00-7.43074457E+03 4
154804-02-1
HOBr+ Hypobromic Acid anion SIGMA=1 STATWT=2 IA=0.1360 IB=7.3632 IC=7.4992
Nu=744,1214,3490.5 REF=Burcat G3B3 HF298=970.8+/-0.6 kJ REF=ATcT C 2011
{HF298=232.04+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.19%.
HOBr+ ATcT C 2 T 7/11O 1.H 1.BR 1.E -1.G 298.150 6000.000 B 96.91079 1
4.34127530E+00 2.12280979E-03-7.07090066E-07 1.08237808E-10-6.23593995E-15 2
1.15299583E+05 4.81060653E+00 2.91978792E+00 6.89554252E-03-6.45286758E-06 3
2.84395379E-09-3.47419762E-13 1.15634271E+05 1.19034401E+01 1.16759737E+05 4
36658-54-5
BrH2+ Bromonium HBrH+ SIGMA=2 STATWT=1 A=8.3728 B=7.5296 C=3.9644
Nu=2465,2462,1133 REF=Burcat G3B3 HF298=920.5+/-1.7 kJ REF=Ruscic ATcT D 2013
{HF298=922.5+/-8.kJ REF=Burcat G3B3 thermal} Max Lst Sq Error Cp @ 6000 K 0.46%.
BrH2+ Bromonium T12/14BR 1.H 2.E -1. 0.G 298.150 6000.000 B 81.91933 1
3.19588065E+00 3.43089037E-03-1.24118167E-06 2.01129458E-10-1.20661019E-14 2
1.09573073E+05 7.09489728E+00 3.95681483E+00-7.93024679E-04 5.85539055E-06 3
-4.53940869E-09 1.09488070E-12 1.09522317E+05 3.81762181E+00 1.10710072E+05 4
7789-33-5
BrI Iodine Monobromide singlet T0=0 SIGMA=1 STATWT=1 Be=0.0568325 We=268.64
WeXe=0.814 WeYe=-0.00177 ALPHAE=1.969E-4 De=1.02E-8 REF=Hubert & Herzberg
Webbook 2009 HF298=40.768+/-0.065 kJ REF=ATcT C {HF298=40.88 kJ REF=JANAF 66}
BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 B 206.80847 1
4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 2
3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 3
1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 4
7789-33-5
BrI Iodine Monobromide singlet T0=0 SIGMA=1 STATWT=1 Be=0.0568325 We=268.64
WeXe=0.814 WeYe=-0.00177 ALPHAE=1.969E-4 De=1.02E-8 REF=Hubert & Herzberg
Webbook 2009 HF298=40.768+/-0.065 kJ REF=ATcT C {HF298=40.88 kJ REF=JANAF 66}
BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 B 206.80847 1
4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 2
3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 3
1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 4
13536-70-4
BrNO2 Nitroso Bromine BrONO SIGMA=1 STATWT=1 IA=1.6034 IB=42.0971
IC=43.7005 Nu=1667,1291,783,606,290,281 REF=Exper Vib. Jacox Webbook 2014
HF298=84.14+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.36%.
BrNO2 T 6/14BR 1.N 1.O 2. 0.G 200.000 6000.000 B 125.90954 1
7.52300188E+00 2.48349903E-03-9.60414705E-07 1.62648232E-10-1.00604776E-14 2
7.45421630E+03-9.56895383E+00 3.23841432E+00 1.60795285E-02-1.85570694E-05 3
1.15066033E-08-3.06880272E-12 8.58210039E+03 1.22135936E+01 1.01196583E+04 4
40423-14-1
BrNO3 Bromo Nitrate BrONO2 SIGMA=1 STATWT=1 IA=6.8508 IB=48.9182 IC=55.869
Nu=1803,1350,819,748.5,730,572,398,212,116 HF298=36.066+/-8. kJ REF=Burcat
G3B3 Max Lst Sq Error Cp @ 1300 K 0.35%.
BrONO2 T 6/14BR 1.N 1.O 3. 0.G 200.000 6000.000 B 141.90894 1
9.74363586E+00 3.26536184E-03-1.26304040E-06 2.13938869E-10-1.32351060E-14 2
8.42401994E+02-1.97918708E+01 2.74824074E+00 2.69538994E-02-3.33642952E-05 3
2.09358893E-08-5.32707316E-12 2.57622661E+03 1.53138394E+01 4.33771804E+03 4
15656-19-6
BrO T0= 0. SIGMA= 1. STATW= 2. BE= 0.429798
WE= 732.88319 WEXE= 4.64905 WEYE= -0.00769 WEZE= -0.00058
ALPHAE= 3.6244D-3 ALPHA2=-6.2955D-6 ALPHA3=-4.3018D-7 ALPHA4=-1.0210D-8
DE= 5.914D-7 BETA1= 2.0915D-9 BETA2= -1.381D-10 BETA3= -1.077D-11
T0= 967.9606 SIGMA= 1. STATW= 2. BE= 0.426394
WE= 717.94966 WEXE= 4.65785 WEYE= -0.00754 WEZE= -0.00058
ALPHAE= 3.6583D-3 ALPHA2=-6.9910D-6 ALPHA3=-4.5183D-7 ALPHA4=-1.0210D-8
DE= 6.017D-7 BETA1= 2.3129D-9 BETA2= -1.381D-10 BETA3= -1.077D-11
REF=Jacox JCPRD 32,(2003),1; Drouin et al J Mol Spectrosc 205,920010,128;
Huber & Herzberg 1979. HF298=123.61+/-0.29 kJ REF=Ruscic ATcT C
{HF298=125.8+/-2.4 kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error
Cp @ 200 K 0.68%.
BrO Bromoxyl rad ATcT/CBR 1.O 1. 0. 0.G 200.000 6000.000 A 95.90340 1
5.13722924E+00-5.16463629E-04 2.06071880E-07-3.26108430E-11 1.97330917E-15 2
1.32089286E+04-1.47001990E+00 2.48296400E+00 6.85676900E-03-3.78833758E-06 3
-4.21357998E-09 3.45838452E-12 1.38620073E+04 1.20185205E+01 1.48669014E+04 4
142315-39-7
BrO+ cation SIGMA=1 STATWT=1 We=922.77 Be=0.46193 REF=Burat G3B3
HF298=1138.3+/-1.2 kJ REF=ATcT 2011 {HF298=1233.8+/-8 kJ REF=Burcat G3B3}
BrO+ T12/12BR 1.O 1.E -1. 0.G 298.150 6000.000 D 95.90285 1
4.06754743E+00 4.50278691E-04-1.74230896E-07 2.97676313E-11-1.85214823E-15 2
1.35586042E+05 4.29504014E+00 2.79030865E+00 4.33134132E-03-4.39375955E-06 3
1.83040189E-09-1.86781594E-13 1.35916086E+05 1.07926157E+01 1.36905242E+05 4
14380-62-2
BrO- anion Sigma=1 STATWT=1 We=547.25 Be=0.35968 REF=Burcat G3B3
HF298=-113.997+/-1.5 kJ REF=Ruscic ATcT D 2013 {HF298=-109.9+/-0.54 kJ
REF=ATcT C 2011; HF298=-107.9+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
1300 K 0.15%.
BrO- anion RE T 3/14BR 1.O 1.E 1. 0.G 298.150 6000.000 D 95.90395 1
4.06754737E+00 4.44245982E-04-1.74230932E-07 2.97676378E-11-1.85214866E-15 2
-1.50295413E+04 3.60191049E+00 2.79030810E+00 4.32531115E-03-4.39376456E-06 3
1.83040622E-09-1.86783004E-13-1.46994969E+04 1.00994883E+01-1.37106095E+04 4
67177-47-3
BrO2 Br-O-O SIGMA=1 STATWT=2 A0=2.4273 B0=0.09715 C0=0.0932 NU=1487,450,
261 REF=Jacox JPCRD 32,(2003),1; Alcami et al JCP 112,(2000),6131
HF298=110.2+/-3.9 kJ REF=Ruscic ATcT C {HF298=30.10+/-2. kcal REF=Burcat G3B3
HF298=108.0+/-40. kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error
Cp @ 200 K 0.30 %.
BrOO BrOO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 B 111.90280 1
5.86468709E+00 1.15054394E-03-4.48749383E-07 7.65401422E-11-4.76382575E-15 2
1.13364344E+04 7.25754558E-02 3.86330671E+00 9.32478218E-03-1.53469406E-05 3
1.36105487E-08-4.81343902E-12 1.17949923E+04 9.86331135E+00 1.32503298E+04 4
21255-83-4
BrO2 O-Br-O T0=0. SIGMA=2. STATW=2. A0=0.935 B0=0.275 C0=0.212
Nu=800.4,317.5,848.5 T0= 12000. SIGMA= 2. STATW= 2.
A0= 0.445 B0= 0.369 C0= 0.202
Nu=800,320,850 T0= 15400. SIGMA= 2. STATW= 2.
A0 0.891 B0 0.227 C0 0.181
Nu=800,320,850. T0= 15818.4 SIGMA= 2. STATW 2.
A0 0.639 B0 0.264 C0 0.197
NU=635.8,219.8,462.9 REF=Chu & Li, CPL 330,(2000),68; Miller et al. JCP 107,
(1997),2300; Lee & Lee JPC A 104,(2000),6951 HF298=158.2+/-2.7 kJ REF=Ruscic
ATcT C {HF298=38.42+/-2. kcal REF=Burcat G3B3; HF298=152.0+/-25. kJ
REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 6000 K 0.64 %.
BrO2 OBrO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 B 111.90280 1
6.29680604E+00 8.01459954E-04-4.48436658E-07 1.30245441E-10-1.11913920E-14 2
1.69139434E+04-4.01429458E+00 2.94100682E+00 1.21044737E-02-1.46243775E-05 3
7.59656169E-09-1.24878134E-12 1.77244882E+04 1.27723273E+01 1.90245727E+04 4
32062-14-9
BrO3 SIGMA=3 STATWT=2 IA=IB=12.2156 IC=14.7352 NU=442,800,320.(2),828.(2)
HF298=221.0+/-50. kJ REF=M.W.Chase JPCRD 25 (1996), 1069 Max Lst Sq Error
Cp @ 1200 K 0.21 %.
BrO3 T02/97BR 1.O 3. 0. 0.G 200.000 6000.000 C 127.90220 1
8.69236256E+00 1.35841486E-03-5.36468670E-07 9.20768329E-11-5.74736730E-15 2
2.36159592E+04-1.64447310E+01 1.49818242E+00 3.04080397E-02-4.72006811E-05 3
3.49686979E-08-1.00736007E-11 2.51344798E+04 1.84248093E+01 2.65800390E+04 4
N/A
BrS radical SIGMA=1 STATWT=2 We=458.16 Be=0.1582105 REF=Burcat G3B3
HF298=158.5+/-2.2 kJ REF= ???? {HF298=153.05+/-8. kJ REF=Burcat G3B3}
BrS T12/12BR 1.S 1. 0. 0.G 200.000 6000.000 D 111.97000 1
4.37197796E+00 1.43409826E-04-5.38124253E-08 9.29138873E-12-5.82358873E-16 2
1.65184179E+04 4.40039452E+00 2.86958174E+00 8.05605365E-03-1.63292530E-05 3
1.50682334E-08-5.19433140E-12 1.67636534E+04 1.12824463E+01 1.78603429E+04 4
15606-42-5
TBr Tritium Bromide Calculated from tables of Haar,Friedman and Beckett NBS
Monograph 20, 1961. HF298=-9.63+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp
@ 200 K 0.21%.
TBr Tritium Brom T 9/10T 1.BR 1. 0. 0.G 200.000 5000.000 B 82.92000 1
3.39164766E+00 1.26547672E-03-5.31182442E-07 1.03001785E-10-7.37173192E-15 2
-5.97184893E+03 5.18081652E+00 3.83541792E+00-3.45087193E-03 1.12952977E-05 3
-1.13674802E-08 3.90920846E-12-5.91530046E+03 3.76281769E+00-4.84597649E+03 4
7726-95-6
Br2 (condensed) REFERENCE ELEMENT REF=B. McBride NASA Glen HF298=0 HF0=0
Br2(cr) g 8/01BR 2. 0. 0. 0.C 200.000 265.900 159.80800 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 9.12518645E+00-8.26112489E-02 6.99829476E-04 3
-2.40833656E-06 3.21095684E-09-3.30407584E+03-3.01718869E+01 0.00000000E+00 4
Br2(L) g 8/01BR 2. 0. 0. 0.L 265.900 332.503 159.80800 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.04345553E+01 1.11059257E-01-1.06796924E-03 3
3.25845464E-06-3.27383354E-09-3.50676499E+03-4.91093408E+01 0.00000000E+00 4
7726-95-6
Br2 GAS Calculated from CODATA Key Values and Gurvich's 89 Tables
HF298=30.88+/-0.11 kJ REF=ATcT C {HF298=30.91 kJ HF0=45.705 kJ. REF= Gurvich.}
Max Lst Sq Error Cp @ 6000 K 0.36 %.
Br2 Dibromine ATcT/CBR 2. 0. 0. 0.G 200.000 6000.000 B 159.80800 1
5.18755860E+00-1.38705071E-03 9.35013276E-07-2.07120920E-10 1.41849439E-14 2
2.10348349E+03 7.61702748E-02 3.34375055E+00 6.34803695E-03-1.36288984E-05 3
1.31573020E-08-4.67760593E-12 2.53163737E+03 9.07775332E+00 3.71410943E+03 4
12595-71-0
Br2+ cation SIGMA=2 STATWT=2 BE=8.5516481 We=368.61 REF=Burcat G3B3
HF298=1051.573+/-0.22 kJ REF=ATcT C 2011 {HF298=1068.8+/-2. kJ REF=Ruscic G3B3}
Max Lst Sq Error Cp @ 500 & 1200 K 0.03%
Br2+ T11/12BR 2.E -1. 0. 0.G 298.150 6000.000 D 159.80745 1
4.42008234E+00 7.84836895E-04-3.40112776E-08 5.89179003E-12-3.70146740E-16 2
1.25097677E+05 1.69598469E-01 3.50495341E+00 5.17631135E-03-8.25080372E-06 3
6.97341933E-09-2.22745077E-12 1.25259534E+05 4.44226793E+00 1.26474440E+05 4
12595-70-9
Br2- anion Sigma=2 STATWT=2 Be=4.8568093 We=130.26 REF=Burcat G3B3
HF298=-220.4+/-1.97 kJ REF=ATcT C 2011 {HF298=-253.4+/-8. kJ REF=Ruscic G3B3}
Br2- T12/12BR 2.E 1. 0. 0.G 298.150 6000.000 D 159.80855 1
4.48961978E+00 3.19430227E-03-4.49365878E-09 7.81827163E-13-4.92675371E-17 2
-2.79917295E+04 1.34577149E+00 4.34176441E+00 3.93143463E-03-1.42395121E-06 3
1.22978330E-09-3.98870172E-13-2.79667740E+04 2.02975471E+00-2.65078760E+04 4
68322-97-4
Br2O BrBr-O T0= 0. SIGMA= 1. STATW= 1.
A0= 0.588 B0= 0.058 C0= 0.053
Nu=804.8,236,167.3 T0= 5600. SIGMA= 1. STATW= 3.
A0 1.603 B0 0.044 C0 0.042
Nu=665,137,95. T0= 7200. SIGMA= 1. STATW= 3.
A0= 0.588 B0= 0.058 C0= 0.053
Nu=804.8,236,167.3 T0= 8000. SIGMA= 1. STATW= 1.
A0= 0.588 B0= 0.058 C0= 0.053
Nu=804.8,236,167.3 T0= 13900. SIGMA= 1. STATW= 3.
A0= 0.588 B0= 0.058 C0= 0.053
Nu=804.8,236,167.3 REF=Jacox JPCRD 32,(2003),1 ;Grant et al. JPC A 114,
(2010),4254 ;Grein JPC A 114,(2010), 6157 HF298=164.9+/-2.2 kJ REF=Ruscic
ATcT C {HF298=55.88+/-2. kcal REF=Burcat G3B3; HF298=168.0+/-20. kJ
REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 1100 K 0.16% and
Cp @ 5000 K 0.12%
BrBrO ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 A 175.80740 1
1.35685053E+01-1.86888434E-02 1.74969684E-05-6.04052650E-09 7.05818095E-13 2
1.58488102E+04-3.75916388E+01 4.39159502E+00 9.53670060E-03-1.49296051E-05 3
1.06507765E-08-2.60754509E-12 1.82116532E+04 9.05252777E+00 1.98327983E+04 4
BrBrO ATcT/CBR 2.O 1. 0. 0.G 2500.000 5000.000 A 175.80740 1
-3.92364143E+00 1.58744363E-02-6.61352433E-06 1.13441463E-09-7.05647980E-14 2
2.22406745E+04 5.84176864E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98327983E+04 4
21308-80-5
Br2O Br-O-Br T0= 0. SIGMA= 2. STATW= 1.
A0= 1.108 B0= 0.046 C0= 0.044
Nu=533,181,629 T0= 10050. SIGMA= 1. STATW= 3.
A0= 0.894 B0= 0.030 C0= 0.029
Nu=94,202,656 T0= 10450. SIGMA= 1. STATW= 1.
A0= 0.783 B0= 0.027 C0= 0.026
Nu=57,118,731 T0= 10650. SIGMA= 2. STATW= 3.
B0= 0.019 Nu=36,55(2),742
T0= 12700. SIGMA= 2. STATW= 3.
A0= 0.730 B0= 0.040 C0- 0.038
Nu=434,150,701 T0= 22700. SIGMA= 2. STATW= 1.
A0= 0.880 B0= 0.030 C0= 0.029
Nu=409,146,816 T0= 22950. SIGMA= 2. STATW= 3.
A0= 0.442 B0= 0.055 C0= 0.049
NU=470,179,1039 REF=Jacox JPCRD 32,(2003),1 ;Grant et al. JPC A 114,
(2010),4254 ;Grein JPC A 114,(2010), 6157 HF298=104.6+/-1.2 kJ REF=Ruscic
ATcT C {HF298=26.56+/-2. kcal REF=Burcat G3B3; HF298=107.6+/-3.5 kJ
REF=M.W.Chase JPCRD 25 (1996),1069} Max Lst Sq Error Cp @ 2500 K 0.47% and
Cp @ 5000 K ***2.09%***
BrOBr ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 A 175.80740 1
-2.62634818E+01 9.89180447E-02-1.07473125E-04 4.95870096E-08-7.88470019E-12 2
1.90588457E+04 1.64572634E+02 3.06249629E+00 1.72160432E-02-3.18524669E-05 3
2.74089533E-08-8.95127816E-12 1.11348122E+04 1.35469565E+01 1.25816194E+04 4
BrOBr ATcT/CBR 2.O 1. 0. 0.G 2550.000 5000.000 A 175.80740 1
-1.41118650E+02 1.88016144E-01-8.00195128E-05 1.43268452E-08-9.30194803E-13 2
9.32793775E+04 8.70394868E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25816194E+04 4
10031-22-8
Br2Pb see PbBr2
14312-20-0
Br2S Br-S-Br DibromoSulfur SIGMA=2 STATWT=1 IA=8.0838 IB=80.9077
IC=88.99156 Nu=412.5,404,121.4 HF298=55.647+/-4.2 kJ REF= ???? {HF298=56.99
+/-8. kJ REF=Burcat G3B3; HF298=-12.552 kJ REF=Bahn} Max Lst Sq Error Cp @
400 K 0.24%.
Br2S T12/12BR 2.S 1. 0. 0.G 200.000 6000.000 B 191.87400 1
6.77825680E+00 2.34461006E-04-9.35743572E-08 1.61723443E-11-1.01431125E-15 2
4.60865358E+03-2.03289135E+00 3.78805541E+00 1.67024808E-02-3.51351193E-05 3
3.32444128E-08-1.16655282E-11 5.07120272E+03 1.15154891E+01 6.69275760E+03 4
7789-60-8
PBr3 Phosphorous TriBromide SIGMA=6 STATWT=1 IA=84.4982 IB=84.6813
IC=160.0291 Nu=398(2),390,152,102(2) HF298=-124.26+/-8. kJ REF=Burcat G3B3
{HF298=-146.02 kJ REF=JANAF 1963} Max Lst Sq Error Cp @ 400 K 0.29%.
PBr3 T 9/16P 1.BR 3. 0. 0.G 200.000 6000.000 B 270.68576 1
9.66792889E+00 3.51394559E-04-1.40306701E-07 2.42563856E-11-1.52165009E-15 2
-1.79208478E+04-1.39246016E+01 4.98198801E+00 2.65220622E-02-5.63993119E-05 3
5.37570777E-08-1.89600646E-11-1.72087357E+04 7.23226144E+00-1.49455350E+04 4
N/A
PBr3+ TriBromoPhosphorus cation SIGMA=3 STATWT=2 IA=85.9126 IB=85.9475
IC=168.3404 Nu=486.2(2),325,169,105.55(2) HF298=800.36+/-10. kJ REF=Burcat
G3B3 Thermal electron Max Lst Sq Error Cp @ 1200 K 0.07%.
PBr3+ G3B3 calc T05/15P 1.BR 3.E -1. 0.G 298.150 6000.000 B 270.68521 1
9.63579823E+00 3.85447903E-04-1.53981671E-07 2.66298839E-11-1.67104660E-15 2
9.32643472E+04-1.26924187E+01 5.86543444E+00 1.81489937E-02-3.29218523E-05 3
2.75235549E-08-8.72390746E-12 9.39457777E+04 4.98763869E+00 9.62606335E+04 4
7782-42-5
C Carbon Solid Graphite Reference Element From B. McBride's Table based on TRC
data. Max Lst Sq Error Cp @ 1300 K 0.65%.
C<GR> REF ELEMENT T 3/10C 1. 0. 0. 0.S 200.000 6000.000 B 12.01070 1
1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 2
-7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 3
-6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 4
7782-40-3
C(cr) Diamond Calculated from Gurvich's THERMEL tables 1992. HF298=0.442+/-0.01
kcal {HF298=1.863+/-0.043 REF=ATcT C 2011; HF298=1.863+/-0.043 kJ REF=Ruscic
ATcT D 2013} Max Lst Sq Error Cp @ 500 K 0.22%.
C(cr) Diamond T 9/10C 1. 0. 0. 0.S 298.150 2500.000 B 12.01070 1
-4.93156088E-01 5.67032868E-03-3.10559252E-06 6.05253090E-10-1.61151482E-14 2
1.23880813E+02 1.48266451E+00-1.97308120E+00 1.34833008E-02-1.86051890E-05 3
1.42203590E-08-4.46467160E-12 3.49786832E+02 8.21622157E+00 2.22421766E+02 4
7440-44-0
C Amorphous Carbon, Acetylene black, Lamp black HF298=716.68+/-0.45 kJ
REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 3 (1970)
p A6 I. {HF298=716.87+/-0.06 kJ REF=ATcT B; HF0=711.53 kJ ATcT rev value as
quoted by Karton Tarnopolsky and Martin Mol Phys 2009}
C L 7/88C 1 0 0 0G 200.000 6000.000 A 12.01100 1
0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2
0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3
-0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4
7440-44-0
C gas triplet STATWT=3 same as C singlet HF298=716.87+/-0.58 kJ REF=Ruscic
ATcT C 2011 {See NASA ThermoBuild for singlet) Max Lst Sq Error Cp @ 1300 K
0.18%.
C triplet T 7/15C 1. 0. 0. 0.G 200.000 6000.000 C 12.01070 1
2.61355965E+00-2.09502599E-04 1.13560743E-07-1.77761841E-11 9.11562299E-16 2
8.54326029E+04 4.14774484E+00 2.55429132E+00-3.19806406E-04 7.22951974E-07 3
-7.14799930E-10 2.58116218E-13 8.54667077E+04 4.53080427E+00 8.62191518E+04 4
14067-05-1
C+ HF298=1809.444 kJ HF0=1797.651 kJ REF=C.E. Moore "Selected Tables of Atomic
Spectra" NSRDS-NBS Sec 3 (1970) p A6 I. {HF298=1809.64+/-0.06 kJ REF=ATcT B}
C+ g 6/98C 1.E -1. 0. 0.G 298.150 6000.000 A 12.01015 1
2.50827618E+00-1.04354146E-05 5.16160809E-09-1.14187475E-12 9.43539946E-17 2
2.16879645E+05 4.31885990E+00 2.61332254E+00-5.40148065E-04 1.03037233E-06 3
-8.90092552E-10 2.88500586E-13 2.16862274E+05 3.83454790E+00 2.17624909E+05 4
14337-00-9
C- Calculated by B. McBride from Hotop & Linenberg 1985 after finding errors
in JANAF and Gurvich who adopted JANAF. HF298=588.55+/-0.06 kJ REF=ATcT B 2010
{HF298=588.314 kJ REF=B. McBride 1998 see NASA database} Thermal Electron
Convention.
C- g 3/98C 1.E 1. 0. 0.G 298.150 6000.000 A 12.01125 1
2.50001597E+00-1.71721376E-08 6.92832940E-12-1.20607892E-15 7.60308635E-20 2
7.00649324E+04 4.87955907E+00 2.50025151E+00-1.19774349E-06 2.28919443E-09 3
-1.98276803E-12 6.44398056E-16 7.00648930E+04 4.87847086E+00 7.08103063E+04 4
37265-94-4
AlC Aluminum Carbide Calculated from original tables of Gurvich 96
HF0=678.8+/-50. kJ {HF298=723.4+/-12. kJ REF=Allendorf/Sandia G2} Max Lst Sq
Error Cp @ 1300. K 0.48%.
ALC tpis96AL 1.C 1. 0. 0.G 200.000 6000.000 C 38.99224 1
4.66202530E+00-3.95402040E-04 2.33343928E-07-5.38929289E-12-2.25023109E-15 2
8.05671469E+04 4.48039739E-01 2.75165476E+00 6.74418602E-03-1.09117350E-05 3
8.39140567E-09-2.48318380E-12 8.10197377E+04 9.89866508E+00 8.20589077E+04 4
3889-77-8
CBr BROMOMETHYLIDENE RADICAL SIGMA=1 STATWT=2 IB=5.8035 WE=725.39
HF298=495.85 kJ HF0=500.1 kJ REF=Martin & Burcat JPC A 108,(2004),7752
CBR T 4/04C 1.BR 1. 0. 0.G 200.000 6000.000 C 91.91470 1
4.22276728E+00 2.88156903E-04-1.13837110E-07 1.95419868E-11-1.21993861E-15 2
5.82936956E+04 3.45831381E+00 2.86960998E+00 4.95324292E-03-5.93796515E-06 3
2.93797020E-09-4.07448826E-13 5.86073246E+04 1.01813191E+01 5.96362071E+04 4
353-59-3
CBrClF2 HALON 1211 FC-12B1 STATWT=1 SIGMA=1 IAIBIC=6.3E-113 NU=1102,872,
648,440,337,220,1150,425,290 REF=Gurvich 91 HF298=-442.19+/-5.4 kJ REF=ATcT C
2011 {HF298=-435+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1200 K 0.28%
CBrCLF2 T 6/11C 1.F 2.CL 1.BR 1.G 200.000 6000.000 B 165.36421 1
1.07966238E+01 2.26676279E-03-8.90038695E-07 1.52198147E-10-9.47616870E-15 2
-5.69394126E+04-2.48667347E+01 2.10552027E+00 3.56772138E-02-5.28319040E-05 3
3.84797478E-08-1.11145080E-11-5.50004605E+04 1.77301712E+01-5.31829296E+04 4
353-58-2
CBrCL2F FC-11B2 BromoDichloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=140000.
Nu=1080,838,796,502,391,336,305,217,204 REF=Gurvich 91 HF298=-239.97+/-5.4 kJ
REF=ATcT C 2011 {HF298=-235+/-15 kJ REF=Gurvich 1991}. Max Lst Sq Error Cp @
1200 K 0.23%
CBrCL2F T 6/11C 1.BR 1.CL 2.F 1.G 200.000 6000.000 B 181.81850 1
1.13142710E+01 1.74468704E-03-6.87507590E-07 1.17837300E-10-7.34842454E-15 2
-3.26782355E+04-2.60573217E+01 2.46597824E+00 3.92621592E-02-6.51437480E-05 3
5.21389235E-08-1.62413736E-11-3.08617318E+04 1.64933116E+01-2.88615926E+04 4
75-62-7
CBrCl3 BromoTrichloroMethane HALON 1012 SIGMA=3 STATWT=1 IA=17.6011
IB=26.0762 IC=26.0794 REF=Burcat G3X calc. Nu=775(2),716,422,295(2),247,193(2)
REF=Shimanouchi (Webbook) HF298=-42.07+/-0.82 kJ REF=ATcT A {HF298=-43.026+/-
0.7 kJ REF=ATcT C 2011; HF298=-42.+/-1 kJ REF=Mendenhall Golden Benson JPC
77,(1973),2707; HF298=-46.74 kJ REF=Burcat G3B3 calc 2008} Max Lst Sq Error
Cp @ 1200 K 0.19%.
CBRCL3 Bromotric T 4/07C 1.BR 1.CL 3. 0.G 200.000 6000.000 B 198.27280 1
1.17792181E+01 1.27390888E-03-5.04454158E-07 8.67357113E-11-5.42061783E-15 2
-8.92364015E+03-2.96725728E+01 2.84079870E+00 4.25731396E-02-7.69558424E-05 3
6.54733701E-08-2.13014780E-11-7.23848711E+03 1.25267742E+01-5.05982914E+03 4
75-63-8
CBrF3 Freon 1301 STATWT=1 SIGMA=3 IAIBIC=2.36E-113 NU=1084,761.4,351,1209(2),
548(2),302.7(2) HF298=-652.26-0.64 kJ REF=Ruscic ATcT D 2013 {HF298=-652.95
+/-8. kJ REF=Burcat G3B3 calc 2008; HF298=-650.59+/-1.97 kJ REF=ATcT A 2005;
HF298=-648.8+/-2.3 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.33%.
CF3Br Freon 1301 T 3/14C 1.F 3.BR 1. 0.G 200.000 6000.000 B 148.90991 1
1.02441971E+01 2.82088779E-03-1.10430609E-06 1.88474696E-10-1.17193712E-14 2
-8.21317076E+04-2.45567155E+01 1.92067214E+00 3.10919159E-02-3.85950853E-05 3
2.31847352E-08-5.46470390E-12-8.01052385E+04 1.71123451E+01-7.84483992E+04 4
506-69-3
BrCN CyanoBromide SIGMA=1 STATWT=1 IB=20.4484 Nu=403(2),582,2308 REF=Burcat
G3B3 HF298=180.75+/-0.76 kJ REF=ATcT C 2011 {HF298=42.35+/-8. kcal
REF=Burcat G3B3} Max Lst Sq Error Cp @ 700 @ 1300 K 0.32%.
BRCN T 6/11BR 1.C 1.N 1. 0.G 200.000 6000.000 B 105.92144 1
5.57029933E+00 1.80282425E-03-6.67773430E-07 1.09982564E-10-6.67484001E-15 2
1.99140823E+04-2.84827200E+00 1.81829252E+00 2.25607604E-02-4.57548013E-05 3
4.37201658E-08-1.55357595E-11 2.05194015E+04 1.42007941E+01 2.17391043E+04 4
34749-77-4
BrCN+ CyanoBromide cation SIGMA=1 STATWT=2 IB=19.8869 Nu=342,393,644,2006
REF=Burcat G3B3 HF298=1330.2=/-1.1 kJ REF=ATcT C 2011 {HF298=317.80+/-2 kcal
REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.27%
BrCN+ ATcT C T 7/11C 1.N 1.BR 1.E -1.G 298.150 6000.000 B 105.92089 1
5.76043623E+00 1.68131796E-03-6.36115020E-07 1.06233280E-10-6.50922050E-15 2
1.58063012E+05-3.23777997E+00 3.08376221E+00 1.30292925E-02-2.08523097E-05 3
1.72218948E-08-5.57727657E-12 1.58639668E+05 9.69962326E+00 1.59985375E+05 4
65997-98-0
BrNC SIGMA=1 STATWT=1 IA=1.006E-4 IB=IC=19.3249 Nu=2152,543,229 REF=Burcat
G3B3 HF298=338.53+/-3.55 kJ REF=ATcT C 2011 {HF298=334.34+/-8 kJ REF=Burcat
G3B3} Max Lst Sq Error Cp @ 1300 K 0.27%.
BrNC BrIsocyanogenT 2/12BR 1.C 1.N 1. 0.G 200.000 6000.000 E 105.92144 1
5.34254476E+00 1.55902419E-03-5.79739160E-07 9.57134327E-11-5.81796888E-15 2
3.89985329E+04-2.80696580E+00 3.62229409E+00 1.12460613E-02-2.27174913E-05 3
2.25875497E-08-8.32668861E-12 3.92957307E+04 5.04088266E+00 4.07155683E+04 4
4371-77-1
CBr2 DIBROMOMETHYLENE RADICAL SIGMA=2 STATWT=1 IA=2.1936 IB=63.5591
IC=65.7527 Nu=196,598,641 T0=10000. SIGMA=2 STATWT=3 T0=14964. SIGMA=2
STATWT=1 REF=JACOX and Gurvich 1979. HF298=82.10 kcal HF0=356.89 kJ
REF=Martin & Burcat JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1300 K 0.5%
CBr2 RADICAL T 4/04C 1.BR 2. 0. 0.G 200.000 5000.000 B 171.81870 1
7.24933213E+00-8.58902960E-04 5.63433533E-07-9.47618492E-11 4.79033481E-15 2
3.89684139E+04-6.85243356E+00 2.95655957E+00 1.69562062E-02-3.03146341E-05 3
2.54004972E-08-8.13473762E-12 3.99004119E+04 1.39613758E+01 4.13140883E+04 4
353-55-9
CBr2CLF FC-11B3 DiBromoChloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=350000.
Nu=1075,806,754,462,340,307,268,161 REF=Gurvich 91 HF298=-187.44+/-5.4 kJ
REF=ATcT C 2011 {HF298=-175.+/-15. kJ REF=Gurvich 91} Max Lst Sq Error Cp @
1200 K 0.22%
CFCLBr2 T 6/11C 1.F 1.CL 1.BR 2.G 200.000 6000.000 B 226.26980 1
1.14527933E+01 1.60165393E-03-6.31223530E-07 1.08199310E-10-6.74777985E-15 2
-2.63654329E+04-2.52535363E+01 3.19541516E+00 3.69113804E-02-6.18317206E-05 3
4.99000367E-08-1.56504364E-11-2.46819740E+04 1.43905762E+01-2.25437218E+04 4
594-18-3
CBr2Cl2 DiBromoDiChloroMethane SIGMA=1 STATW=1 IA=63.0261 IB=91.7719
IC=105.0258 Nu=742,707,654,377,264,240.5,229,176.6,156.8 REF=Burcat G3B3
HF298=3.39+/-1.43 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 700 & 1200 K 0.18%.
CBr2Cl2 DiBromo T07/11C 1.BR 2.CL 2. 0.G 200.000 6000.000 B 242.72410 1
1.19534671E+01 1.09444301E-03-4.33949662E-07 7.46764472E-11-4.66969471E-15 2
-3.46182866E+03-2.63645603E+01 3.47890647E+00 4.14639981E-02-7.71493872E-05 3
6.70459528E-08-2.21555030E-11-1.91288551E+03 1.33777437E+01 4.07720960E+02 4
75-61-6
CBr2F2 Halon 1202 FC-12B2 SIGMA=2 IAIBIC=1693.E-115 NU=1090,623,340,
165,282,1153,367,831,330 HF298=-384.5+/-1.33 kJ REF=ATcT C 2011 {HF298=-380
+/-15 KJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1200 K 0.26%
CBr2F2 FC-12B2 T 7/11C 1.F 2.BR 2. 0.G 200.000 6000.000 B 209.81551 1
1.09382687E+01 2.12037940E-03-8.32403094E-07 1.42324890E-10-8.86069092E-15 2
-5.00049177E+04-2.47517671E+01 2.86773869E+00 3.32789929E-02-4.96372935E-05 3
3.65111014E-08-1.06608303E-11-4.82071978E+04 1.47813777E+01-4.62444570E+04 4
593-95-3
CBr2O Carbonic dibromide Br2C=O SIGMA=2 STATWT=1 IA=13.7817 IB=67.6642
IC=81.446 Nu=1828,757,512,425,350,181 REF=Mom-G3B3; Vib-Shimanouchi
HF298=-113.53+/-0.415 kJ REF=ATcT A {HF298=-113.5+/-0.5 kJ REF=Dunning &
Pritchard JCT 4,(1972),213; HF298=-29.0+/-2 kcal REF=Burcat G3B3}. Max Lst Sq
Error Cp @ 1200 K 0.30%
CBr2O T 1/11C 1.BR 2.O 1. 0.G 200.000 6000.000 B 187.81810 1
8.10257253E+00 1.88223538E-03-7.23472154E-07 1.22063221E-10-7.53150773E-15 2
-1.63621890E+04-1.01625871E+01 2.60045459E+00 2.78892083E-02-5.15700455E-05 3
4.64199122E-08-1.59636621E-11-1.52979359E+04 1.58174272E+01-1.36544427E+04 4
4471-18-5
CBr3 TRIBROMOMETHYL RADICAL SIGMA=6 STATWT=2 IA=IB=67.8823 IC=135.3705
Nu=[773(2)],325.2,241,157.4(2) REF=B97-1/Aug.VTZ +[] JACOX HF298=55.50 kcal
REF=Martin & Burcat JPC A 108 (2004),7752 {HF298=207.5+/-7. kJ REF=King
Golden & Benson JPC 75,(1971),987 exper; HF298=231.6+/-2.9 kJ REF=Paddison &
Tschuikov-Roux JPC A 102, (1998),6191; HF298=195.3+/-5 kJ REF=Setula PCCP 2,
(2000),3807; HF298=224.0+/-8.2 kJ REF=Marshall Srinivas Schvartz JPC A 109,
(2005),6731; HF298=221.6+/-8.0 kJ REF=Burcat G3B3 calc (2006).} Max Lst Sq
Error Cp @ 1200 K 0.14%
CBr3 T10/06C 1.BR 3. 0. 0.G 200.000 6000.000 B 251.72270 1
9.23234074E+00 7.99416500E-04-3.16167100E-07 5.43171578E-11-3.39266686E-15 2
2.49561490E+04-1.34096936E+01 4.24874806E+00 2.27424021E-02-3.91200366E-05 3
3.19712338E-08-1.00758327E-11 2.59381309E+04 1.03538320E+01 2.79285250E+04 4
594-15-0
CBr3Cl TriBromoChloro Methan SIGMA=3 STATWT=1 IA=97.3442 IB=97.3824
IC=133.6160 Nu=742,645.5,643.5,327,215.5(2),210,145(2) REF=Burcat G3B3
HF298=53.03+/-1.5 kJ REF=ATcT C 2011 {HF298=65.+/-15 kJ REF=Gurvich 91} Max
Lst Sq Error Cp @ 700 & 1200 K 0.17
CBR3CL TriBromo T07/11C 1.BR 3.CL 1. 0.G 200.000 6000.000 B 287.17540 1
1.20556145E+01 9.88123508E-04-3.91913458E-07 6.74560817E-11-4.21876873E-15 2
2.50679458E+03-2.65548046E+01 4.24224713E+00 3.84130925E-02-7.18290877E-05 3
6.26374080E-08-2.07485981E-11 3.92645675E+03 1.00410875E+01 6.37800664E+03 4
353-54-8
CBr3F TriBromoFluoroMethane SIGMA=3 STATWT=1 IA=79.2965 IB=79.3326
IC=135.2317 Nu=1129,705,702,388,297.5(2),214,151(2) REF=Burcat G3B3
HF298=-132.3+/-1.5 kJ REF=ATcT C 2011 {HF298=-120.+/-15. kJ REF=Gurvich 91
est}. Max Lst Sq Error Cp @ 1200 K 0.20%.
CBr3F T 7/11C 1.F 1.BR 3. 0.G 200.000 6000.000 B 270.72110 1
1.15902445E+01 1.45760167E-03-5.74056035E-07 9.83587024E-11-6.13236876E-15 2
-1.97278365E+04-2.54447111E+01 3.96251596E+00 3.50682619E-02-6.07742020E-05 3
5.06033152E-08-1.62938746E-11-1.82074135E+04 1.09721334E+01-1.59119419E+04 4
558-13-4
CBr4 TetraBromoMethane SIGMA=12 STATWT=1 IA=IB=IC=133.1264 NU=122(2),
182(3),267,672(3) REF=Martin & Burcat JPC 108 (2004),7752 + Shimanouchi
HF298=102.01+/-1.05 kJ REF=ATcT C 2011 {HF298=28.49+/-1.5 kcal HF0=148.90 kJ
REF=Martin & Burcat JPC 108 (2004),7752; HF298=28.68+/-3.6 kcal REF=Gurvich 91;
HF298=35.1 kcal REF=Dittmer & Niemann Phylips J. Res 37,(1982),1; HF298=19.0
kcal Ref=Kudchadker & Kudchadker JPCRD 4,(1975),457; HF298=25.23+/-0.8 kcal
REF=Paddison & Tschuikow-Roux JPC A 102, (1998),6191; HF298=20.05 kcal
REF=Binkerton et al JCT 16,(1984},661; HF298=18.9 kcal REF=NBS 1982; HF298=12.
kcal REF=JANAF 1985} Max Lst Sq Error Cp @ 1200 K 0.14%.
CBr4 T04/04C 1.BR 4. 0. 0.G 200.000 6000.000 B 331.62670 1
1.21245741E+01 9.15750324E-04-3.63156485E-07 6.25001719E-11-3.90854515E-15 2
1.04626368E+04-2.67954406E+01 5.10358598E+00 3.39593343E-02-6.24045027E-05 3
5.36483603E-08-1.75710183E-11 1.17592386E+04 6.21074038E+00 1.43366428E+04 4
3889-76-7
CCl CHLOROMETHYLIDENE REF=Gurvich 1991 POLYNOMIALS FROM ORIGINAL TABLE.
HF0=428.86 kJ REF=Kumaran et al JPC A 101,(1997),8653 HF298=432.61 kJ
CCL g 8/99C 1.CL 1. 0. 0.G 200.000 6000.000 B 47.46340 1
4.17004432E+00 3.81512193E-04-1.31550106E-07 2.76232662E-11-2.22142338E-15 2
5.06890146E+04 2.94940729E+00 3.76699432E+00-1.49297520E-03 9.61147378E-06 3
-1.27137798E-08 5.27369513E-12 5.09118011E+04 5.66470872E+00 5.20308543E+04 4
69773-94-0 or 106182-15-4
CCl+ Methyliumylidene chloro SIGMA=1 STATWT=1 Be=0.78288 We =1172 WeXe=5.0
De~1.9E-4 ALPHAE~0.00672 HF298=1288.2+/-8. kJ Thermal Electron REF=Burcat
CCl+ HF298=1288 T 2/16C 1.CL 1.E -1. 0.G 298.150 6000.000 C 47.46285 1
3.85411864E+00 7.49060875E-04-2.54333495E-07 4.32167243E-11-2.67897385E-15 2
1.53657262E+05 3.12063974E+00 3.23639037E+00 6.26471824E-04 3.91937049E-06 3
-5.65565980E-09 2.26281088E-12 1.53916671E+05 6.75674554E+00 1.54933965E+05 4
117129-77-8
CCl- Methylidyne, chloro anion SIGMA=1 STATWT=1 Be=0.491766 We=441.
WeXe~0.5 ALPHAE~0.00672 De~1.9E-4 HF298=425.88+/-8. kJ Thermal Electron
REF=Burcat G3B3 Max Lst Sq Error Cp @ 500 K & 1200 K 0.04%
CCl- HF298=425. T 2/16C 1.CL 1.E 1. 0.G 298.150 6000.000 D 47.46395 1
4.38809865E+00 4.89139078E-04-4.72602409E-08 8.17120084E-12-5.12659937E-16 2
4.98586964E+04 1.22377250E+00 3.24227380E+00 5.87489212E-03-9.96318451E-06 3
8.31672366E-09-2.63306904E-12 5.00663260E+04 6.59968089E+00 5.12212987E+04 4
1111-89-3
CClD3 MethylChloride-d3 SIGMA=3 STATWT=1 IA=1.0721 IB=IC=7.8962
Nu=2373.6(2),2214,1094(2),1065,784(2),690 HF298=-24.833 kcal REF=Burcat G3B3
Max Lst Sq Error Cp @ 200 & 6000 K 0.56%.
CD3Cl MethylChl T 3/16C 1.D 3.CL 1. 0.G 200.000 6000.000 C 53.50571 1
5.82565858E+00 6.78257594E-03-2.53099017E-06 4.18865852E-10-2.55046734E-14 2
-1.50002569E+04-7.12525398E+00 2.49294779E+00 7.45078195E-03 1.70355781E-05 3
-2.90530068E-08 1.25443045E-11-1.36698322E+04 1.21263117E+01-1.24963795E+04 4
1691-88-9
CClF RADICAL SIGMA=1 STATWT=1 A0=2.349 B0=0.214 C0=0.196 NU=1156,449,759
T0=25277.8 SIGMA=1 STATWT=1 A0=2.349 B0=0.214 C0=0.196 NU=1274,392,722
REF=Jacox 94 HF298=25.876+/-30. KJ REF=Gurvich 91 Max Lst Sq Error Cp @
1300 K 0.20%.
CFCL g 9/99C 1.F 1.CL 1. 0.G 200.000 6000.000 B 66.46180 1
5.94292685E+00 1.09262734E-03-4.31688315E-07 7.39218712E-11-4.51750496E-15 2
1.08570002E+03-3.48119469E+00 2.95153844E+00 9.82190319E-03-8.63478127E-06 3
1.86445560E-09 6.70154274E-13 1.86424703E+03 1.17893425E+01 3.10851439E+03 4
353-49-1
COClF CARBONIC CHLORIDE FLUORIDE SIGMA=1 STATWT=1 IA=7.1823 IB=16.2392
IC=23.4215 NU=1868,1095,776,667,501,415 HF298=-412.547+/-8 kJ REF=Burcat G3B3
{HF298=-426.8+/-33 KJ REF=JANAF 61; HF298=-427.+/-20 kJ REF=Gurvich 91} Max
COFCL T01/09C 1.O 1.F 1.CL 1.G 200.000 6000.000 B 82.46120 1
7.36494485E+00 2.62710462E-03-1.01273314E-06 1.71175837E-10-1.05744900E-14 2
-5.22709049E+04-1.02064249E+01 1.75554389E+00 2.23375897E-02-2.90814416E-05 3
1.93455212E-08-5.21729559E-12-5.09127525E+04 1.77760452E+01-4.96176665E+04 4
1691-89-0
CClF2 RADICAL STATWT=2 IAIBIC=3700.E-117 NU=1148,1208,761,599,400,350
REF=TSIV 91 HF298=-275.+/-25 KJ Max Lst Sq Error Cp @ 1300 K 0.29%
CF2CL tpis91C 1.F 2.CL 1. 0.G 200.000 6000.000 B 85.46021 1
8.02826537E+00 2.01883629E-03-7.90446242E-07 1.34920166E-10-8.38987185E-15 2
-3.59242877E+04-1.26213146E+01 2.23327502E+00 2.07400983E-02-2.34004409E-05 3
1.18983365E-08-2.08808316E-12-3.44781789E+04 1.65915805E+01-3.30747092E+04 4
75-72-9
CClF3 CHLOROTRIFLUOROMETHANE FC-13 SIGMA=3 IAIBIC=9450.
NU=1216(2),1108,782,562(2),475,347(2) HF298=-710.02+/-2.19 kJ REF=ATcT A
{HF298=-710.3+/-0.73 kJ REF=ATcT C 2011; HF298=-709.9 kJ REF=Burcat G3B3 calc
2008; HF298=-704.2 kJ REF=Gurvich 91; HF298=-707.93+/-3.3 KJ REF=JANAF} Max
CF3CL FC-13 ATcT/AC 1.F 3.CL 1. 0.G 200.000 6000.000 B 104.45861 1
1.00910272E+01 2.97814049E-03-1.16598694E-06 1.99015814E-10-1.23754356E-14 2
-8.90715215E+04-2.52797602E+01 1.20856943E+00 3.31175441E-02-4.09170603E-05 3
2.42831659E-08-5.60239796E-12-8.69114408E+04 1.91836730E+01-8.53952909E+04 4
506-77-4
ClCN CYANOGEN CHLORIDE SIGMA=1 STATWT=1 B0=0.199165 D0=5.547E-8
NU=2215.59,738.28,378.43(2) x11=-3.19 x12=-2.46 x13=-1.74 x22=0.56
x23=-7.24 x33=-12.63 G22=-0.31 W0=33. ALPHA1=8.252E-4 ALPHA2=-5.447E-4
ALPHA3=1.072E-3 HF298=134.2+/-2 kJ REF=Gurvich 91 {HF298=135.78+/-0.45 kJ
REF=Ruscic ATcT 2013; HF298=135.74+/-0.4 kJ REF=ATcT C 2011; HF298=137.95 kJ
REF=JANAF 66; HF298=131.8+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300
K 0.31
CLCN g 6/95CL 1.C 1.N 1. 0.G 200.000 6000.000 A 61.47014 1
5.50695722E+00 1.92900942E-03-7.01635240E-07 1.16370132E-10-7.08640517E-15 2
1.43038737E+04-3.78628388E+00 2.18028080E+00 1.88165628E-02-3.56400199E-05 3
3.30835082E-08-1.15967167E-11 1.49090432E+04 1.16835833E+01 1.61404581E+04 4
37612-72-9
ClCN+ CyanoChloride cation SIGMA=1 STATWT=2 IB=13.8738 Nu=309,378,820,2000
REF=Burcat G3B3 HF298=1333.33+/-0.95 kJ REF=ATcT C 2011 {HF298=315.75+/-2.
kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29%
ClCN+ ATcT C T 7/11C 1.N 1.CL 1.E -1.G 298.150 6000.000 B 61.46959 1
5.65936174E+00 1.78417199E-03-6.76172515E-07 1.13042149E-10-6.93124610E-15 2
1.58450281E+05-3.88215214E+00 3.23115824E+00 1.10445824E-02-1.57843785E-05 3
1.22019509E-08-3.81984099E-12 1.59024702E+05 8.10856711E+00 1.60361825E+05 4
75754-69-7
ClNC biradical SIGMA=1 STATWT=1 IA=2.030 IB=IC=13.3938 Nu=238,696,2163
REF=Burcat G3B3 HF298=316.59+/-2.4 kJ REF=ATcT C 2011 {HF298=313.72+/-8. kJ
REF=Burcat G3B3} Maz Lst Sq Error Cp @ 1300 K 0.28%.
CLNC biradical T 8/12CL 1.C 1.N 1. 0.G 200.000 6000.000 C 61.47014 1
5.24520983E+00 1.65607232E-03-6.17161004E-07 1.02039375E-10-6.20878880E-15 2
3.63627999E+04 1.28383222E+00 3.65201386E+00 9.22570877E-03-1.61708945E-05 3
1.50361222E-08-5.36299854E-12 3.66935927E+04 8.85764025E+00 3.80768079E+04 4
2602-42-8
COCl CARBONYL CHLORIDE SIGMA=1 STATWT=2 IA=0.5522 IB=14.8280 IC=15.3802
NU=1880,570,281 T0=18000. STATWT=2 SIGMA=1 HF298=-16.+/-10. kJ
REF=Gurvich 91 {HF298=-62.8+/-42 kJ REF=JANAF 65; HF298=-19.36+/-8. kJ
REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29%.
COCL tpis91C 1.O 1.CL 1. 0.G 200.000 6000.000 B 63.46280 1
5.46109681E+00 1.53416662E-03-6.06548659E-07 1.06932259E-10-6.72990016E-15 2
-3.71325121E+03 2.14141486E-01 3.44771557E+00 1.13354153E-02-2.12290024E-05 3
2.03469234E-08-7.41213465E-12-3.30525986E+03 9.73675211E+00-1.92434671E+03 4
1605-72-7
CCl2 DICHLOROMETHYLENE SIGMA=2 T0(STATWT)=0(1),1000(3) IA=1.6707
IB=22.7097 IC=24.4070 NU=730,757.9,335.2 HF298=238.1+/-1.7 HF0=230.5 kJ
REF=IUPAC 2003 Ruscic et al JPCRD 34,(2005),573 {HF298=231.697+/-8. kJ
REF=Burcat G3B3}
CCl2 IU3/03C 1.CL 2. 0. 0.G 200.000 6000.000 A 82.91670 1
0.80836736E+01-0.11686005E-02 0.47029320E-06-0.81695078E-10 0.51447645E-14 2
0.25307376E+05-0.14232761E+02 0.96645165E+00 0.26370954E-01-0.34655778E-04 3
0.14693679E-07-0.66489549E-13 0.26683995E+05 0.20047532E+02 0.27867073E+05 4
55945-51-2
CCl2+ Dichloromethylene cation SIGMA=2 STATWT=2 IA=0.6411 IB=25.5477
IC=26.1888 Nu=1213,749,352 HF298=1126.42+/-8. kJ REF=Burcat G3B3 Thermal
Electron {HF298=888.2 kJ REF=Lias Liebman Levine JPCRD 13,(1984),695} Max
CCl2+ T12/14C 1.CL 2.E -1. 0.G 298.150 6000.000 C 82.91555 1
5.94319596E+00 1.07979812E-03-4.22234679E-07 7.20098958E-11-4.47523825E-15 2
1.33469488E+05-2.60195033E+00 3.05447592E+00 1.04645600E-02-1.21669589E-05 3
6.78427438E-09-1.46805731E-12 1.34195386E+05 1.19686951E+01 1.35476414E+05 4
1691-90-3
CCl2F RADICAL STATWT=2 IAIBIC=12000.E-117 NU=747,919,1143,300,400,350
REF= TSIV 91 HF298=-105.+/-20 KJ Max Lst Sq Error Cp @ 1300 K 0.24%
CFCL2 RUS 91C 1.F 1.CL 2. 0.G 200.000 6000.000 C 101.91450 1
8.43494631E+00 1.61095820E-03-6.32734606E-07 1.08218634E-10-6.73872264E-15 2
-1.55335532E+04-1.33240848E+01 2.48480800E+00 2.32678936E-02-3.17729264E-05 3
2.09727276E-08-5.43785295E-12-1.41617230E+04 1.60941173E+01-1.26285253E+04 4
75-71-8
CCl2F2 DICLORODIFLUOROMETHANE FREON-12 SIGMA=2 STATWT=1 IAIBIC=24900. NU=1098,
667,454.2,261.5,322,922,437,1169,442 REF=Gurvich 91 HF298=-495.81+/-1 kJ
REF=ATcT C 2011 {HF298=-490.8 kJ. REF=TRC-6/89} Max Lst Sq Error Cp @ 1200 K
0.29%.
CF2CL2 FREON-12 T 6/11C 1.F 2.CL 2. 0.G 200.000 6000.000 B 120.91291 1
1.06592482E+01 2.40830053E-03-9.45665269E-07 1.61716164E-10-1.00690307E-14 2
-6.33828537E+04-2.63364834E+01 1.43593509E+00 3.76738346E-02-5.53363470E-05 3
3.99081002E-08-1.14079923E-11-6.13190917E+04 1.89063992E+01-5.96318965E+04 4
75-44-5
CCL2O PHOSGEN SIGMA=2 STATWT=1 A0=0.2641425 B0=0.1159121 C0=0.0804625
Nu=1827,567,285,850,440,580 HF298=-52.46 Kcal REF=Gurvich 91 {HF298=-219.03
+/-0.27 kJ REF=ATcT C 2011; HF298=-220.5 kJ REF=Burcat G3B3 calc 2008}
COCL2 RUS 91C 1.O 1.CL 2. 0.G 200.000 6000.000 B 98.91580 1
7.86018378E+00 2.13271500E-03-8.22077158E-07 1.38951133E-10-8.58406653E-15 2
-2.91056423E+04-1.19011907E+01 1.70787910E+00 2.89369464E-02-4.93289116E-05 3
4.16910139E-08-1.37057391E-11-2.78350932E+04 1.76202114E+01-2.63996315E+04 4
3170-80-7
CCl3 TRICHLOROMETHYL RADICAL SIGMA=6 STATWT=2 IA=IB=26.7361 IC=53.4723
NU=898(2),460,450,240 REF=JANAF HF298=17.0+/-0.6 Kcal REF= Hudgens et al
JPC 95,(1991),4400 {HF298=79.496 kJ REF=Barin 87} Max Lst Sq Error Cp @ 1200
K 0.20%.
CCl3 Radicals S09/01C 1.CL 3. 0. 0.G 200.000 6000.000 B 118.36910 1
8.86167674E+00 1.18055486E-03-4.65765318E-07 7.98915627E-11-4.98464418E-15 2
5.60193095E+03-1.57461775E+01 2.66358332E+00 2.71296370E-02-4.42402957E-05 3
3.46851463E-08-1.05866977E-11 6.88202237E+03 1.41172615E+01 8.55468332E+03 4
75-69-4
CCl3F TRICHLOROFLUOROMETHANE FC-11 SIGMA=3 STATWT=1 IAIBIC=58200. Nu=1081,
536,350,846(2),395(2),243(2) REF=Gurvich 91 HF298=-290.67+/-1.12 kJ
REF=ATcT C 2011 {HF298=-283.7 kJ REF=TRC 6/89} Max Lst Sq Error Cp @ 1200 K
0.25%.
CCL3F FC-11 T 7/11C 1.F 1.CL 3. 0.G 200.000 6000.000 B 137.36720 1
1.11913531E+01 1.87182223E-03-7.37586831E-07 1.26418446E-10-7.88344911E-15 2
-3.87724073E+04-2.79829261E+01 1.78320835E+00 4.15078790E-02-6.83507494E-05 3
5.43232731E-08-1.68194876E-11-3.68314630E+04 1.73140424E+01-3.49593662E+04 4
76-06-2
CCL3NO2 TriChloroNitroMethane (Chloropicrin) SIGMA=3 STATWT=1 IA=56.0237
IB=59.0389 IC=64.9494 Ir(NO2)=1.8102 ROSYM=2 V(3)=480. cm-1 Nu=1732,1381,
876,846.5,835.5,698.5,671,435,428,291,289.5,283,201,198 HF298=-17.213+/-2 kcal
REF=Burcat G3B3 Max Lst Sq Error Cp @ 1200 K 0.33%.
CCL3NO2 TriClNO2MeT 7/16C 1.CL 3.N 1.O 2.G 200.000 6000.000 B 164.37434 1
1.46436905E+01 3.88471604E-03-1.50081510E-06 2.52846967E-10-1.56171650E-14 2
-1.37874289E+04-4.31996496E+01 3.36917241E+00 4.79665038E-02-7.30231300E-05 3
5.62559368E-08-1.73036618E-11-1.12561966E+04 1.20156463E+01-8.66186847E+03 4
109026-11-1
CCl3O* Trichloromethoxy Radical SIGMA=3 IA=33.36892 IB=34.98685 IC=51.86822
STATWT=2 NU=175,727,541,453,356,354,313,223,194 REF=Bozzelli, JPC,105,(2001),
4504 HF298=-4.4 kcal REF=NIST 2001 {HF298=-7.878+/-2. kcal REF=Burcat G3B3}
CCL3O* T 9/10C 1.CL 3.O 1. 0.G 200.000 6000.000 B 134.36820 1
1.21093894E+01 9.36188096E-04-3.72342703E-07 6.42049572E-11-4.02053226E-15 2
-6.08149467E+03-2.98031752E+01 2.65170573E+00 5.01861338E-02-1.01041390E-04 3
9.29329451E-08-3.19959758E-11-4.51122886E+03 1.36545091E+01-2.21415333E+03 4
317-80-7
CCl4 Liquid CARBONTETRACHLORIDE From Barin 87 table. HF298=-128.22+/-0.49 kJ
REF=Ruscic ATcT D 2013 {HF298=-132.842 kJ REF=Barin 1987} Max Lst Sq Error
Cp @ 300 K negligible.
CCl4 Liquid B 87C 1.CL 4. 0. 0.L 298.150 349.300 C 153.82150 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.61561432E+01-3.30745123E-04 5.10744036E-07 3
0.00000000E+00 0.00000000E+00-2.02279992E+04-6.59741061E+01-1.54212335E+04 4
3170-80-7
CCl4 CARBONTETRACHLORIDE SIGMA=12 IAIBIC=118000.E-117 NU=797(3),460,315(3),
220(2) HF298=-95.6+/-2.5 kJ REF=Gurvich 1991/Manion JPCRD 31(2002),123.
{HF208=-95.367+/-0.55 kJ REF=ATcT A; HF298=-96.5 kJ REF=Burcat G3B3 calc}
HF298(liq)=-130.089+/-0.73 kJ REF=ATcT C Max Lst Sq Error Cp @ 1200 K 0.21%
CCL4 tpis91C 1.CL 4. 0. 0.G 200.000 6000.000 B 153.82150 1
1.16219486E+01 1.43587698E-03-5.68084026E-07 9.76193732E-11-6.09835495E-15 2
-1.53554331E+04-3.02030041E+01 2.19698663E+00 4.41047270E-02-7.81537067E-05 3
6.55173998E-08-2.10841442E-11-1.35423579E+04 1.44892060E+01-1.14979716E+04 4
13776-70-0
CD METHYLIDENE-D RAD SIGMA=1. T0=0(2) Be=7.808 De=4.32E-4 WE=2100.35
WEXE=34.16 ALFAE=.212 T0=17.22(4) Be=7.1047 De=4.38E-04 We=2269.4
WeXe=44.09 ALPHAE=0.272 T0=23182(4) WE=2203.3 WEXE=49.39 BE=8.032
De=4.5E-04 ALFAE=.266 T0=25993(2) WE=1652.5 WEXE=123.8 BE=7.171
De=6.36E-04 ALFAE=.341 T0=31828(2) WE=2081.3 WEXE=66.79 BE=7.880
De=4.5E-04 ALFAE=0.283 REF=Kalemos et al JCP 111,(1999),9536 HF0=596.251 kJ
HF298=599.708 kJ REF=CH MAX LST SQ ERROR CP @ 6000 K 0.55 %
CD T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 B 14.02480 1
3.12159946E+00 1.22246369E-03-3.52530446E-07 4.35886600E-11-1.15870153E-15 2
7.11275487E+04 5.04975196E+00 3.59768931E+00-7.15438828E-04 1.32349970E-06 3
6.45324158E-10-8.17111686E-13 7.10744901E+04 2.86433698E+00 7.21279247E+04 4
13776-70-8
CD A 4sigma- excited state only STATWT=4 T0=0. Be=7.1047 De=4.38E-04
WE=2269.4 WEXE=44.09 ALPHAE=0.266 REF=Kalemos et al JCP 111,(1999),9536
HF0=667.158 kJ REF=ATcT A+ for HF0 of CH Lst Sq Error Cp @ 1300 K 0.29%
CD excited 4si T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 B 14.02480 1
2.99153468E+00 1.44504773E-03-5.01813920E-07 8.17479089E-11-4.92249048E-15 2
7.96881554E+04 5.39879690E+00 3.56919380E+00-4.83086041E-04 6.29957756E-07 3
1.37526089E-09-1.07973250E-12 7.95888897E+04 2.60824847E+00 8.06393466E+04 4
N/A
CDCLO Deutherated Formyl Chloride SIGMA=1 STATWT=1 IA=1.4702 IB=14.1275
IC=15.5977 REF=Burcat G3B3 Nu=2204,1749,986,781,701,456 REF=Jacox Webbook
NIST 2915 HF0=-44.844 kcal REF=from Ruscic's HF0 of CHCLO {HF0=-45.283 kcal
CDClO Formyl Ch T05/15C 1.D 1.O 1.CL 1.G 200.000 6000.000 B 65.47690 1
6.18042262E+00 3.70260174E-03-1.40324887E-06 2.34592735E-10-1.43839621E-14 2
-2.52616700E+04-5.52155766E+00 2.33913254E+00 1.43071599E-02-1.19883090E-05 3
4.44450989E-09-4.02509034E-13-2.41691599E+04 1.43948317E+01-2.29331618E+04 4
676-49-3
CDH3 METHANE-D STATWT=1. SIGMA=3. A0=C0=5.25 B0=3.878 NU=2945,2200,1300,
3017(2),1471(2),1155(2) HF298=-78.45 KJ REF=BURCAT (1980) MAX LST SQ ERROR
Cp @ 6000 K 0.63%.
CDH3 Deutheromet T10/09C 1.D 1.H 3. 0.G 200.000 6000.000 B 17.04862 1
2.55799217E+00 9.22628621E-03-3.29648085E-06 5.29968893E-10-3.16256671E-14 2
-1.08327706E+04 6.34865342E+00 5.01593561E+00-1.33450074E-02 5.22404773E-05 3
-5.40961815E-08 1.91709167E-11-1.07013575E+04-2.41932262E+00-9.43531248E+03 4
3017-23-0
DCN Cyanic acid-d SIGMA=1 STATWT=1 B0=1.20301 Nu=611(2),2013,2757
REF=Burcat G3B3 HF0=30.69+/-1.6 kcal REF=from HF0=30.993 kcal of HCN
{HF0=29.01+/-2.kcal Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.40%.
DCN T12/15D 1.C 1.N 1. 0.G 200.000 6000.000 B 28.03154 1
4.04223983E+00 3.11295993E-03-1.12561776E-06 1.82405347E-10-1.09449228E-14 2
1.40080141E+04 5.89955595E-01 2.07545259E+00 1.34965114E-02-2.36749060E-05 3
2.22089573E-08-7.90497291E-12 1.43716226E+04 9.69845615E+00 1.54212870E+04 4
34530-83-9
DN=C=O Isocyanic acid-d SIGMA=1 STATWT=1 IA=0.1694 IB=8.2365 IC=8.4060
Nu=2607,2231,1310,579,475.4,603 HF298=-30.692+/-2. kcal REF=Burcat G3B3;
vib=Jacox NIST Webbook 2016 Max Lst Sq Error cp @ 1300 K 0.45%.
DN=C=O Isocyanic T05/16D 1.N 1.C 1.O 1.G 200.000 6000.000 B 44.03094 1
5.56467420E+00 4.10115183E-03-1.50908303E-06 2.47448856E-10-1.49712830E-14 2
-1.74637747E+04-3.91694832E+00 2.09303071E+00 1.95378044E-02-3.13501845E-05 3
2.76819079E-08-9.57333796E-12-1.67103651E+04 1.27929854E+01-1.54447259E+04 4
24286-05-3
CDO FORMYL-D RAD STATWT=2. SIGMA=1 A0=14.8803888 B0=1.28210559 C0=1.1733573
NU=858,1814,1910 Calculated from original tables of direct summation HF0=40.52
kJ REF=Marenich & Boggs JCP 107 (2003),2343 MAX LST SQ ERROR CP @ 1500 K 0.66%
CDO IU5/03C 1.D 1.O 1. 0.G 200.000 6000.000 A 30.02420 1
3.94049716E+00 3.05762633E-03-9.52036760E-07 1.60149611E-10-1.09618875E-14 2
3.47656882E+03 3.86074826E+00 3.95151630E+00-9.48107671E-04 1.00805008E-05 3
-1.02322511E-08 3.34361621E-12 3.71808874E+03 4.89958505E+00 4.92451113E+03 4
14863-68-4
CD2 METHYLENE-D2 RAD SIGMA=2. T0=0(3)=30300(1) IA=.0744 IB=.60878 IC=.6831
NU=2115,767,2345 T0=2600(1) IA=.24223 IB=.50049 IC=.74272 NU=2209,926,2273
T0=9700(1) IA=.06458 IB=.6511 IC=.71567 NU=2093,545,2338 HF298=382.59 kJ
REF=Burcat 1980 MAX LST SQ ERROR CP @ 1300K 0.62% .
CD2 Deutherometh T10/09C 1.D 2. 0. 0.G 200.000 6000.000 B 16.03890 1
3.55917214E+00 3.53718129E-03-1.33967043E-06 2.24531142E-10-1.38201140E-14 2
4.47238493E+04 3.13097669E+00 3.55503203E+00 3.36946943E-03-3.50280157E-06 3
4.99692869E-09-2.45123455E-12 4.48272726E+04 3.42740741E+00 4.60147381E+04 4
1664-98-8
CD2O METHANAL-D2 (FORMALDEHIDE-D2) STATWT=1. SIGMA=2 IA=.59244 IB=2.5995
IC=3.2048 NU=2056,1700,1106,2160,990,938 HF298=-27.46 kcal REF=CHAO,WILHOIT &
HALL Thermochim Acta 41,(1980),41 MAX LST SQ ERROR CP @ 1300 K 0.63%.
CD2O Deutherofor T10/09C 1.D 2.O 1. 0.G 200.000 6000.000 B 32.03830 1
4.54380396E+00 5.25980400E-03-1.98609445E-06 3.31195714E-10-2.02706996E-14 2
-1.57678237E+04-1.13269234E+00 4.16836024E+00-5.70481644E-03 3.41173783E-05 3
-3.87222967E-08 1.42698131E-11-1.50392044E+04 3.81897493E+00-1.38183296E+04 4
2122-44-3
CD3 METHYL-D3-RAD SIGMA=6. IA=IB=.596 IC=1.191 T0=0(2),46200(2) NU=2153,
463,2381(2),1026(2) HF298=138.69 kJ REF=BURCAT(1980) MAX LST SQ ERROR
Cp @ 1300K 0.57%
CD3 Methyl-D3 H T11/09C 1.D 3. 0. 0.G 200.000 6000.000 B 18.05301 1
4.27316847E+00 5.31056228E-03-1.95678218E-06 3.21063633E-10-1.94298936E-14 2
1.49889943E+04-1.37287229E+00 3.37702068E+00 5.53122956E-03 6.84089904E-07 3
-2.45104866E-09 7.87290824E-13 1.54262017E+04 3.99875126E+00 1.66804779E+04 4
558-21-4
CD3F MethylFluoride d3 SIGMA=3 STATWT=1 IA=1.070 IB=4.1144 IC=4.1145
Nu=2313(2),2176,1200,1105(2),1014,924(2) HF298=-62.408+/-2 kcal REF=Burcat
CD3F MethylFluo T 2/16C 1.D 3.F 1. 0.G 200.000 6000.000 C 37.05141 1
5.30617978E+00 7.34135604E-03-2.75514552E-06 4.57646730E-10-2.79362055E-14 2
-3.38535012E+04-5.91595590E+00 3.90950759E+00-6.71326041E-03 5.20127604E-05 3
-6.36369162E-08 2.47500094E-11-3.26174378E+04 5.57294515E+00-3.14047457E+04 4
43380-64-9
D2N-DC=O Formamid-D3 SIGMA=1 STATWT=1 IA=1.7771 IB=8.3236 IC=10.1007
Ir(ND2)=0.35 estim. ROSYM=2 V(3)=890. cm-1 Nu=2755,2590,2195,1807,1350,1122,
1051,879,875,487.5,480,[59.5 int. rotat] HF298=50.901+/-2. kcal REF=Burcat
G3B3 Max Lst Sq Error Cp @ 0.55%.
D2N-DC=O Formamid T05/16D 3.N 1.C 1.O 1.G 200.000 6000.000 C 48.05915 1
7.01232546E+00 7.87171839E-03-2.90255955E-06 4.76634233E-10-2.88677818E-14 2
-2.84647713E+04-8.26575240E+00 2.40033487E+00 2.06954446E-02-1.71111428E-05 3
8.19900610E-09-1.75439204E-12-2.71139375E+04 1.57305725E+01-2.56142315E+04 4
13031-32-8
CD3NO2 Nitro-Methane D3 STATWT=1 SIGMA=3 IA = 6.96802 IB = 10.1365 IC = 15.945
IRED=0.88227 V(2)=0.16 kcal/mole ROSYM=2 NU = 435,542,631,885,942,1038,1046,
1075,1404,1548,898,2147,2283,2317 HF298= -14.768 kcal/mole REF = A. Burcat
TAE Report 824a May 1999 Max Lst Sq Error Cp @ 1300 K 0.61%
CD3NO2 T01/00C 1.D 3.N 1.O 2.G 200.000 6000.000 B 64.05885 1
8.82522748E+00 9.35166732E-03-3.53835387E-06 5.90989862E-10-3.62227246E-14 2
-1.13067808E+04-2.08804860E+01 2.37203218E+00 1.42408389E-02 2.16286890E-05 3
-4.09339693E-08 1.78857173E-11-8.89033378E+03 1.55850830E+01-7.43151250E+03 4
558-20-3
CD4 METHANE-D4 RRHO Calc. STATWT=1. SIGMA=12. A0=B0=C0=2.634 NU=2109,
1092(2),2259(3),996(3) HF298=-89.01 kJ REF=BURCAT (1980) MAX LST SQ ERROR Cp @
1300K 0.70%.
CD4 RRHO T11/09C 1.D 4. 0. 0.G 200.000 6000.000 B 20.06711 1
4.47456422E+00 8.07346740E-03-3.01512284E-06 4.99192486E-10-3.04024908E-14 2
-1.28595339E+04-4.90478714E+00 4.03497880E+00-6.68326721E-03 4.60176684E-05 3
-5.34358562E-08 2.00681750E-11-1.19217982E+04 1.32580553E+00-1.07053813E+04 4
558-20-3
CD4 METHANE-D4 ANHARMONIC. DATA AS FOR RRHO. X11=-13.6 X12=-1.54 X13=-40.6
X14=-2.2 X22=-.2 X23=-4.8 X24=-10.9 X33=-9.6 X34=-12.7 X44=-6.4 ALFAA1=.07
ALFAA2=-.06 ALFAA3=.03 ALFAA4=.05 REF=TSIV(CH4) MAX LST SQ ERROR CP @ 1300 K
0.67%
CD4 ANHARMONIC T11/09C 1.D 4. 0. 0.G 200.000 6000.000 A 20.06711 1
4.20203058E+00 8.62037895E-03-3.01237953E-06 5.09063028E-10-3.08147232E-14 2
-1.27802039E+04-3.46168817E+00 4.06373936E+00-6.94647533E-03 4.66442521E-05 3
-5.34150823E-08 1.99418445E-11-1.19241915E+04 1.21368253E+00-1.07053813E+04 4
811-98-3
CD4O (CD3OD) Methanol-d4 STATWT=1 SIGMA=1 IA=1.32750 IB=4.37622 IC=4.60714
IR=0.0993 ROSYM=3 V(3)=373.2 cal. NU=2274,2260,2080,1024,1135,1060,776,983,
2228,1080,892 REF=Shimanouchi, NIST Webbook 2001. HF0=-207.07 kJ based on
HF0(CH3OH)=-190.114 kJ Max Lst Sq Error Cp @ 200 K 0.73%.
CD3OD T06/02C 1.D 4.O 1. 0.G 200.000 6000.000 B 36.06681 1
6.04917775E+00 8.89558611E-03-3.31066729E-06 5.46963308E-10-3.32659293E-14 2
-2.89654851E+04-8.37255929E+00 3.88645048E+00-2.67005954E-03 4.85836046E-05 3
-6.24068205E-08 2.47546189E-11-2.75371566E+04 6.97316454E+00-2.61794946E+04 4
3767-37-1
CD5N MethylAmine-d5 CD3ND2 SIGMA=1 STATWT=1 IA=1.6111 IB=5.0591 IC=5.3707
Ir=0.5288 ROSYM=3 V(3)=1980. cm-1 Nu=2477,2202,2073,1227,1065,1123,880,942,
601,2556,2238,1077,1072,910,[201 torsion] REF=Shimanouchi HF0=-27.405+/-06 kJ
REF= From CH3NH2 ATcT 2013 MAX lst Sq Error Cp @ 200 & 1300 K 0.61%.
CD5N CD3ND2 T12/15C 1.D 5.N 1. 0.G 200.000 6000.000 B 36.08795 1
7.73769021E+00 1.03305152E-02-3.89130215E-06 6.47941130E-10-3.96189080E-14 2
-8.64814518E+03-1.87181160E+01 3.02516419E+00 4.31583211E-03 4.57758391E-05 3
-6.46517733E-08 2.63201634E-11-6.43101922E+03 1.01925988E+01-5.04815245E+03 4
3889-75-6
CF FLUOROMETHYLIDENE SIGMA=1 Be=1.4172 cm-1 WE=1308.1 WEXE=11.10
ALPHAE=0.0184 T0(STATWT)=0(2),77.11(2),25000(4),42705(2),49452(2)
HF298=246.932+/-0.7 kJ REF=ATcT A {HF298=246.758+/-0.14 kJ REF=ATcT C 2011;
HF298=255.2+/-8 KJ REF=JANAF Calculated from Original TRC 6/88 tables;
HF298=255.23+/-8 kJ REF=Gurvich 91; HF298=242.3 kJ REF=TRC 6/88} Max Lst Sq
Error Cp @ 700 K 0.20%
CF ATcT/AC 1.F 1. 0. 0.G 200.000 6000.000 B 31.00910 1
3.74644062E+00 8.01632001E-04-2.95064248E-07 5.03803598E-11-3.08738254E-15 2
2.84554882E+04 3.84191679E+00 3.99598712E+00-4.62546013E-03 1.58270762E-05 3
-1.73528410E-08 6.45553921E-12 2.86045210E+04 3.67054970E+00 2.96989239E+04 4
33412-11-2
CF+ Fluoromethylidene Ion SIGMA=1 STATWT=1 We=1380 WeXe=11.6 Be=1.4361
ALFAE=0.193 T0=35000. STATWT=6. REF=JANAF 70 HF298=1132.+/-0.55 kJ
REF=ATcT D 2013 {HF0=1327.6+/-0.96 kJ REF=JANAF 70} Thermal Electron Convent.
CF+ T 2/14C 1.F 1.E -1. 0.G 298.150 6000.000 B 31.00855 1
3.67563573E+00 8.53237936E-04-3.05718490E-07 4.97729598E-11-2.84072768E-15 2
1.34924315E+05 2.84780658E+00 3.58302425E+00-1.86525968E-03 8.53751431E-06 3
-9.32468003E-09 3.33948856E-12 1.35103579E+05 4.07366057E+00 1.36147530E+05 4
33412-12-3
CF- Fluoromethylidene cation SIGMA=1 STATWT=1 We=831. WeXe=11. Be=1.903
REF=Burcat G3B3 + Estimates HF298=197/86+/-2. REF=ATcT C 2011 Thermal Electron
Convention. Max Lst Sq Error Cp @ 1300 K 0.12
CF- T 7/11C 1.F 1.E 1. 0.G 298.150 6000.000 D 31.00965 1
4.14353656E+00 4.45213163E-04-1.41153859E-07 2.52972335E-11-1.54291015E-15 2
2.24635287E+04 8.15123478E-01 2.67416705E+00 5.77946175E-03-7.76410138E-06 3
5.08964463E-09-1.30782186E-12 2.28019253E+04 8.08084758E+00 2.37969526E+04 4
1495-50-7
FCN CYANOGEN FLUORIDE STATWT=1 SIGMA=1 B0=0.35205 cm-1 NU=2317.425,1060.075,
450.96(2) X11=-6.87 X12=-6.6 x13=1.69 x22=1.68 x23=-10.23 x33=-10.65
G22=-1.39 W0=50. ALFAB1=0.001468 ALFAB2=-0.000958 ALFAB3=0.002641 D0=1.8E-7
HF298=8.46+/-0.72 kJ REF=ATcT C 2011 {HF0=34+/-20 kJ HF298=34.328 kJ
REF=Gurvich 91; HF298=35.98+/-16.7 kJ REF=JANAF; HF298=4.979 kJ REF=Burcat
FCN T 6/11F 1.C 1.N 1. 0.G 200.000 6000.000 A 45.01584 1
5.12859277E+00 2.27717241E-03-8.32179597E-07 1.38025913E-10-8.40136513E-15 2
-7.52978413E+02-3.18695734E+00 2.32868104E+00 1.43355131E-02-2.30945322E-05 3
1.98118103E-08-6.67826206E-12-1.45926767E+02 1.03365204E+01 1.01749833E+03 4
62532-69-8
FCN+ CyanoFluoride cation SIGMA=1 STATWT=2 IB=8.0060 Nu=345,436,1159,2194
REF=Burcat G3B3 HF298=1300.66+/-1.1 kJ REF=ATcT C 2011 {HF298=308.67+/-2 kcal
FCN+ ATcT C T 7/11C 1.N 1.F 1.E -1.G 298.150 6000.000 B 45.01529 1
5.21474597E+00 2.18555725E-03-8.21424107E-07 1.36580240E-10-8.34321158E-15 2
1.54633000E+05-2.75043751E+00 3.34152328E+00 8.21709719E-03-9.29332610E-06 3
6.34017675E-09-1.89835498E-12 1.55141523E+05 6.79837491E+00 1.56432550E+05 4
16992-26-0
FNC SIGMA=1 STATWT=3 IA=0.87982 IB=12.4980 IC=13.37782 Nu=2123,928,154.537
REF=Burcat B3LYP/6-31G(d) + Vib Jacox Webbook HF298=301.1+/-2.24 kJ REF=Ruscic
ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.28%.
FNC T 1/14C 1.N 1.F 1. 0.G 200.000 6000.000 C 45.01584 1
5.12410554E+00 1.78581008E-03-6.69102882E-07 1.11014700E-10-6.77107366E-15 2
3.45053423E+04 2.37049247E+00 4.50142910E+00 2.05887398E-03 1.69161617E-06 3
-3.17120709E-09 1.26434421E-12 3.47709128E+04 5.99466066E+00 3.62137997E+04 4
1871-24-5
COF CARBONYLFLUORIDE (CFO/FCO) T0=0 SIGMA=1 STATWT=2
NU=1861.64,1026.13,627.5 T0=27000. SIGMA=1 STATWT=2 A0=6.38 B0=0.382
C0=0.360 NU=1861.64,1026.13,770 T0=28500 SIGMA=1 STATWT=2 A0=6.38 B0=0.382
C0=0.360 NU=1861.64,1026.13,651 REF=Jacox & McBride HF298=-176.305+/-0.5 kJ
REF=ATcT C 2011 {HF0=-180+/-40 kJ HF298=-179.4 kJ REF=Gurvich 79;
HF298=-171.5+/-63 kJ REF=JANAF; HF298=-179.9 kJ G3MP2B3 HF298=-177.8 W1U
REF=Janoscheck & Fabian J Mol Struct 780/1,(2006),80} Max Lst Sq Error Cp @
1300 K 0.34%.
FCO (CFO/COF) T 9/11F 1.C 1.O 1. 0.G 200.000 6000.000 B 47.00850 1
5.01565891E+00 1.95763376E-03-7.49685297E-07 1.25610155E-10-7.59885072E-15 2
-2.29785255E+04 3.69669039E-01 3.37992233E+00 4.19050548E-03 2.12353533E-06 3
-6.20586665E-09 2.85352218E-12-2.24063200E+04 9.39466699E+00-2.12044967E+04 4
38264-00-5
FCO+ CarbonylFluoride cation SIGMA=1 STATWT=1 B=0.355 Nu=2523,1222,353(2)
REF=CCCBDB.NIST.gov HF298=730.1+/-1.5 kJ thermal electron REF=Ruscic ATcT D
FCO+ CarbonylFlu T 3/16F 1.C 1.O 1.E -1.G 298.150 6000.000 B 47.00795 1
4.84619325E+00 2.46891351E-03-9.12265466E-07 1.50018848E-10-9.09527382E-15 2
8.61049981E+04-1.87390983E+00 2.24594507E+00 1.23212966E-02-1.66563972E-05 3
1.23730640E-08-3.74014371E-12 8.67175470E+04 1.09660647E+01 8.78103460E+04 4
62227-71-8
CFO- (COF/FCO) SIGMA=1 STATWT=1 IA=0.9605 IB=8.1451 IC=9.1056 Nu=1818,649,
352 REF=Burcat G3B3 HF298=-410.14+/-1.66 kJ REF=ATcT C 2011 {HF298=-410.5
+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.27%.
CFO- T 9/11C 1.F 1.O 1.E 1.G 298.150 6000.000 B 47.00905 1
5.48109361E+00 1.48812847E-03-5.67610549E-07 9.52837666E-11-5.85868383E-15 2
-5.11566215E+04-1.64910081E+00 3.66664125E+00 7.78333048E-03-1.00588734E-05 3
7.37299694E-09-2.27305866E-12-5.06920041E+04 7.47601709E+00-4.93282226E+04 4
2154-59-8
CF2 DIFLUOROMETHYLENE SIGMA=2 STATWT=1 A0=2.947 B0=0.417 C0=0.365 NU=1225,
1114,666 T0=19828 SIGMA=2 STATWT=3 A0=4.577 B0=0.334 C0=0.311 Nu=1180,1011,
517 T0=37226 SIGMA=2 STATWT=1 A0=4.577 B0=0.334 C0=0.311 Nu=1180,1011,
496 REF=Gurvich 91 HF298=-193.36+/-0.57 kJ REF=Ruscic ATcT D 2013
{HF298=-191.26+/-1.36 kJ REF=ATcT A HF298=-193.4+/-0.4 kJ REF=ATcT C 2011;
HF298=-182.00+/-6.3 kJ REF=JANAF 6/70; HF298=-186.6 kJ REF=TRC 6/88} Max Lst
CF2 singlet T 3/14C 1.F 2. 0. 0.G 200.000 6000.000 B 50.00751 1
5.35787718E+00 1.80622418E-03-7.80465045E-07 1.47642691E-10-9.44754424E-15 2
-2.51728166E+04-2.63410779E+00 3.56435487E+00 1.23021056E-03 1.39909866E-05 3
-2.13708286E-08 9.10710807E-12-2.44587979E+04 7.83907808E+00-2.32557300E+04 4
2154-59-8
CF2 DIFLUOROMETHYLENE triplet SIGMA=2 STATWT=3 IA=0.6629 IB=8.3159
IC=8.9788 Nu=1327,1144,505 REF=Burcat G3B3 HF298=44.07+/-0.57 kJ REF=Ruscic
ATcT D 2013 {HF298=41.14+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
1300 K 0.30%.
CF2 triplet T07/15C 1.F 2. 0. 0.G 200.000 6000.000 B 50.00751 1
5.45344707E+00 1.56561882E-03-6.08817038E-07 1.03459271E-10-6.41400747E-15 2
3.37544779E+03-1.83921649E+00 3.65863299E+00 2.53462065E-03 7.99625743E-06 3
-1.34330295E-08 5.75081256E-12 4.05007968E+03 8.36023714E+00 5.30037248E+03 4
54250-40-7
CF2+ DiFluoroMethylene Ion SIGMA=2 STATWT=2 IA=0.7415 IB=7.9066 IC=8.6481
Nu=1588,1100,650 T0=40180 STATWT=2 REF=Jacox 94 JANAF HF298=917.23+/-1.6 kJ
REF=ATcT A {HF298=915.182+/-0.93 kJ REF=ATcT C 2011; HF0=337.4+/-0.9 kcal
REF=JANAF 12/70} Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.37%.
CF2+ ATcT/AC 1.F 2.E -1. 0.G 298.150 6000.000 B 50.00696 1
5.16266064E+00 1.83946474E-03-7.10161849E-07 1.20015997E-10-7.40239685E-15 2
1.08446811E+05-7.83454761E-01 3.14394077E+00 5.16389849E-03 7.51371704E-07 3
-5.04934253E-09 2.39470869E-12 1.09128054E+05 1.02287592E+01 1.10292729E+05 4
66212-40-6
CF2- DifluoroMethylene Anion STATWT=2 IA=1.3609 IB=7.9295 IC=9.2904
Nu=920,705,464.5 REF=Burcat G3B3 HF298=-216.096+/-0.6 kJ REF=ATcT C 2011
{HF298=-202+/-8.8 kJ REF=Schwartz et al JPC A 103,(1999), 8213; HF298=-209.43
CF2- T 8/11C 1.F 2.E 1. 0.G 298.150 6000.000 B 50.00805 1
6.17750366E+00 8.52152073E-04-3.35979048E-07 5.76032484E-11-3.59283373E-15 2
-2.80582542E+04-4.80934119E+00 2.10002004E+00 1.69017593E-02-2.55393854E-05 3
1.85664319E-08-5.28113884E-12-2.71761367E+04 1.50587907E+01-2.59902267E+04 4
353-50-4
CF2O SIGMA=2 STATWT=1 A0=0,3940571 B0=.3920397 C0=0.1961657 Nu=1944,1242,
962,774,619,582 HF298=-606.65+/-0.5 kJ REF=ATcT C 2011 {HF298=-640+/-5 kJ
REF=Gurvich 1991; HF298=-640.1+/-1.1 kJ REF=ATcT A} Max Lst Sq Error Cp @
1300 K 0.40%.
COF2 T 5/11C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1
6.81631709E+00 3.16473302E-03-1.21776278E-06 2.05582278E-10-1.26893138E-14 2
-7.55374518E+04-9.52865117E+00 2.12979433E+00 1.41019782E-02-5.94383395E-06 3
-5.30542094E-09 3.97366263E-12-7.41637142E+04 1.51109046E+01-7.29630489E+04 4
73256-56-1
COF2+ cation SIGMA=2 STATWT=2 IA=6.6942 IB=7.4926 IC=14.186 Nu=1615,1589,
1035,738,548,453 REF=Burcat G3B3 HF298=656.82+/-0.6 kJ REF=ATcT C 2011
{HF298=647.18+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.45%
COF2+ cation T07/11C 1.O 1.F 2.E -1.G 298.150 6000.000 B 66.00636 1
6.82295870E+00 3.17809209E-03-1.22730136E-06 2.07654864E-10-1.28361689E-14 2
7.64382256E+04-9.31952860E+00 2.38575052E+00 1.48407842E-02-1.16859327E-05 3
3.43380036E-09-5.83421412E-15 7.77223614E+04 1.38211109E+01 7.89968381E+04 4
474815-26-4
COF2- anion SIGMA=2 STATWT=2 IA=7.9336 IB=8.3703 IC=15.7541 Nu=1617,862,
816,618,437,420 REF=Burcat G3B3 HF298=-611.6+/-2.77 kJ REF=ATcT C 2011
{HF298=-606.43+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.33%.
COF2- anion T07/11C 1.O 1.F 2.E 1.G 298.150 6000.000 B 66.00745 1
7.79452870E+00 2.23149690E-03-8.67762525E-07 1.47487815E-10-9.14536879E-15 2
-7.63278774E+04-1.39124604E+01 1.53472814E+00 2.52733512E-02-3.52391278E-05 3
2.46148031E-08-6.88714907E-12-7.48731103E+04 1.70362675E+01-7.35581532E+04 4
479587-30-9
FCOF trans Fluoro(Fluoroxy)Methylene trans SIGMA=1 STATWT=1 IA=1.2343
IB=18.2248 IC=19.4590 Nu=1224,1114,977,576,390.5,293 REF=Burcat G3B3
HF298=-40.2+/-2. kJ REF=Ruscic ATcT D 2013 {HF298=-40.16+/-8. kJ REF=Burcat
FCOF trans T 3/14C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1
7.91819548E+00 2.12749762E-03-8.32012959E-07 1.41904578E-10-8.81939564E-15 2
-7.66493704E+03-1.40707406E+01 2.92754358E+00 1.55467619E-02-1.13007122E-05 3
9.66112180E-11 2.07656074E-12-6.30010359E+03 1.17122994E+01-4.83492112E+03 4
479587-30-9
FCOF cis Fluoro(Fluoroxy)Methylene cis SIGMA=1 STATWT=1 IA=4.5594
IB=12.6883 IC=17.2477 Nu=1740,1164,695,493.5,481,213 REF=Burcat G3B3
HF298=-136.7+/-2.1 kJ REF=Ruscic ATcT D 2013 {HF298=-135.77+/-8. kJ REF=Burcat
FCOF cis T 3/14C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1
7.63844056E+00 2.36334087E-03-9.13016455E-07 1.54527862E-10-9.55451011E-15 2
-1.91209282E+04-1.16391976E+01 2.68700743E+00 2.06237796E-02-2.93759077E-05 3
2.20943262E-08-6.79546726E-12-1.79398511E+04 1.29183097E+01-1.64411372E+04 4
2264-21-3
CF3 TRIFLUOROMETHYL SIGMA=3 STATWT=2 A0=0.364 B0=0.364 C0=0.189 NU=1089,
701,1260(2),509(2) HF298=-467.4+/-1.97 kJ REF=ATcT A {HF298=-468.19+/-0.6 kJ
REF=ATcT C 2011; HF298=-467.4 kJ REF=TRC 6/88; HF298=-470.28+/-4.2 kJ REF=JANAF}
CF3 ATcT/AC 1.F 3. 0. 0.G 200.000 6000.000 B 69.00591 1
7.42981696E+00 2.61728694E-03-1.02141596E-06 1.73975666E-10-1.08028191E-14 2
-5.89817716E+04-1.22816891E+01 2.38179059E+00 1.37269527E-02-3.47674937E-06 3
-9.01697393E-09 5.57384083E-12-5.74893250E+04 1.43743316E+01-5.62149784E+04 4
18851-76-8
CF3+ TriFluoroMethyl Ion SIGMA=6 STATWT=1 IA=IB=8.3708 IC=16.7416 Nu=888,
791,1662(2),480 REF=Jacox 98 and JANAF 12/71 HF298=411.627+/-1.96 kJ
REF=ATcT A {HF298=411.925+/-0.64 kJ REF=ATcT C 2011; HF0=412.07 kJ REF=JANAF
71} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.44%.
CF3+ ATcT/AC 1.F 3.E -1. 0.G 298.150 6000.000 B 69.00536 1
6.82085071E+00 3.16762437E-03-1.22042222E-06 2.06188834E-10-1.27330282E-14 2
4.69690028E+04-9.99626735E+00 2.31882353E+00 1.60922297E-02-1.53695233E-05 3
7.35412967E-09-1.43415092E-12 4.82223927E+04 1.32252874E+01 4.95070666E+04 4
54128-17-5
CF3- Trifluoromethyl anion SIGMA=3 STATWT=1 IA=8.4698 IB=8.4744 IC=15.3652
Nu=1028,781,777,589,431.5,429.6 REF=Burcat G3B3 calc HF298=-646.7+/-1.8 kJ
REF=ATcT C 2011 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.26%
CF3- anion HF29 T08/11C 1.F 3.E 1. 0.G 298.150 6000.000 B 69.00646 1
8.42949447E+00 1.62644416E-03-6.41126203E-07 1.09907790E-10-6.85470930E-15 2
-8.07206988E+04-1.75993748E+01 6.30161221E-01 3.25829189E-02-4.97339881E-05 3
3.65332256E-08-1.04944521E-11-7.90436256E+04 2.03472602E+01-7.77796888E+04 4
2314-97-8
CF3I TRIFLUOROIODOMETHANE SIGMA=3 IA=14.7097 IB=IC=54.7578 NU=1185(2),1074,
742,539(2),284,260(2) REF=JANAF69 HF298=-590.5+/-0.6 kJ REF=ATcT C 2011
CF3I TrifluoroIo T06/11C 1.F 3.I 1. 0.G 200.000 6000.000 B 195.91038 1
1.03751478E+01 2.68796464E-03-1.05251679E-06 1.79661207E-10-1.11723869E-14 2
-7.47183936E+04-2.40254556E+01 2.56291747E+00 2.85073277E-02-3.36989302E-05 3
1.87293958E-08-3.92162636E-12-7.27890500E+04 1.52377317E+01-7.10204209E+04 4
21811-29-0
CF3O Radical SIGMA=3 STATWT=2 IA=13.9573 IB=14.4617 IC=15.2254 NU=1289,
1250,1188,897,609,587,566,395,242.4 HF298=-630.7 kJ HF0=-149.60 kcal
REF=Burcat G3B3 calc {HF298=-630.6 kJ G3MP2B3 REF=Janoschek ans Rossi IJCK 36
HF298=-632.8 kJ W1 REF=Janoschek and Fabian J. Mol. Struct 780/1,(2006),80;
HF298=-635.1+/-7.1 kJ REF=Reints et al JPC A 104,(2000),10713} Max Lst Sq
Error Cp @ 1300 K 0.34%
CF3O Radical T07/04C 1.F 3.O 1. 0.G 200.000 6000.000 B 85.00531 1
9.76423201E+00 3.30092424E-03-1.28961521E-06 2.19815579E-10-1.36560199E-14 2
-7.94771282E+04-2.37694198E+01 1.82041152E+00 2.65327204E-02-2.45066904E-05 3
7.86171828E-09 2.73540764E-13-7.73780958E+04 1.68621895E+01-7.58568931E+04 4
17167-98-5
CF3O2 CF3OO* RADICAL SIGMA=1 STATWT=2 IA=15.1295 IB=25.9456 IC=26.2566
IR(OO)=3.250 ROSYM=3 V(3)=1217. cm-1 Melius Private Commun. NU=1339,1300,
1201,1132,865,670,585,568,441,408,277 HF298=-152.32 kcal REF=Burcat G3B3 calc
{HF298=-149.95 kcal REF=Melius database F42D private communi; HF298=-173.5
kcal REF=Bozzelli's Therm; HF298=-151.77 kcal REF=Janoschek and Rossi IJCK 36,
(2004),661) Max Lst Sq Error Cp @ 1300 K 0.30%.
CF3O2 CF3O-O* T05/08C 1.F 3.O 2. 0.G 200.000 3000.000 B 101.00471 1
1.22019829E+01 3.46102322E-03-1.38112933E-06 2.34249016E-10-1.44328644E-14 2
-8.10919291E+04-3.38129856E+01 1.61123937E+00 3.76111177E-02-4.16837749E-05 3
1.98121487E-08-2.84903794E-12-7.84695715E+04 1.95291922E+01-7.66479497E+04 4
75-73-0
CF4 TETRAFLUOROMETHANE FC-14 SIGMA=12 IAIBIC=3180. Nu=909,435(2),632(3),
1283(3) REF=Gurvich 91 HF298=-933.12 kJ REF=TRC 94 {HF298=-933.0 kJ
REF=Zachariah, Westmoreland, Burgess, Tsang& Melius JPC 100,(1996),8737;
HF298=-933.2 kJ REF=Gurvich 91; HF298=-933.38+/-0.25 kJ REF=ATcT C} Max Lst
Sq Error Cp @ 1300 K 0.40%
CF4 FC-14 g 7/99C 1.F 4. 0. 0.G 200.000 6000.000 B 88.00431 1
9.47336526E+00 3.59407743E-03-1.40334012E-06 2.39113889E-10-1.48513407E-14 2
-1.15816621E+05-2.49736848E+01 1.05119594E+00 2.78318369E-02-2.46683439E-05 3
6.75882532E-09 9.14850873E-13-1.13574198E+05 1.81936795E+01-1.12227900E+05 4
3315-37-5
CH METHYLIDYNE RADICAL CALCULATED FROM Gurvich's Tables IB=01973 We=2732.46
HF298=595.8+/-0.6 kJ HF0=592.5+/-0.6 kJ REF= Ruscic et al JPCRD 2005
{HF298=596.17+/-0.12 kJ REF-ATcT A}
CH IU3/03 C 1.H 1. 0. 0.G 200.000 6000.000 A 13.01864 1
0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2
0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3
0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4
3315-37-5
CH 4Sigma- quartet excited state only STATWT=4 T0=0 Be=15.2834 De=15.19E-04
BETA1=1.375E-5 WE=3090.9 WEXE=102.17 ALPHAAE=0.723 REF=Kalemos et al JCP
111,(1999),9536 HF298=667.919+/-0.6 kJ HF0=664.583 kJ REF=Rscic ATcT A+
CH a 4Sigma- ATcT06C 1.H 1. 0. 0.G 200.000 6000.000 A 13.01864 1
2.75637327E+00 1.43793220E-03-4.40104131E-07 6.81536619E-11-3.84581505E-15 2
7.95228090E+04 6.02141964E+00 3.46430991E+00 4.84472664E-04-2.02961887E-06 3
3.37120082E-09-1.47185533E-12 7.92892805E+04 2.14537017E+00 8.03317333E+04 4
3315-37-5
CH A2Delta excited state only T0=0 SIGMA=1 STATWT=2 We=2911.1 WeXe=91.99
Be=14.83072 De=15.42E-04 ALPHAE=0.675 REF=Kalemos et al JCP 111,(1999),9536
HF298=209.409 kcal REF=E.Goos G State + Te=66.89 kcal from Max Lst Sq Error Cp
@ 6000 K 0.17%.
CH excited A2DEL EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 B 13.01864 1
2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2
1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3
3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4
3315-37-5
CH B2Sigma- excited state only T0=0 SIGMA=1 STATWT=2 We=2167.1 WeXe=173.72
ALPHAE=1.11 Be=13.090402 REF=Kalemos et al JCP 111,(1999),9536 HF298=217.259
kcal REF=E. Goos G State + Te=74.74 kcal from Max lst sq Error @ 1300 K 0.28%
CH excited B2Sig EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 B 13.01864 1
3.10123129E+00 1.48670484E-03-3.88548896E-07 1.04667880E-10-4.71283513E-15 2
1.08312371E+05 3.30360492E+00 3.69510692E+00-1.80505435E-03 5.03652887E-06 3
-3.23608801E-09 6.08848851E-13 1.08268493E+05 7.40672572E-01 1.09328350E+05 4
24361-82-8
CH+ Calculated from original tables of Gurvich 1991 by B. McBride (NIST)
HF298=1630.571+/-07 kJ {HF298=1629.69+/-0.3 kJ REF=ATcT C} Thermal Electron
Convention.Max Lst Sq Error Cp @ 1300 K ** 1.13%**
CH+ tpis91C 1.H 1.E -1. 0.G 298.150 6000.000 B 13.01809 1
4.53732140E+00-2.05167855E-03 1.69589202E-06-3.51101916E-10 2.22131857E-14 2
1.94665753E+05-5.02788231E+00 3.53800807E+00-7.59269346E-05-6.09574033E-07 3
2.00821937E-09-1.00808033E-12 1.95061908E+05 5.23243966E-01 1.96111497E+05 4
N/A
CH- anion STATWT=1 SIGMA=1 Be=13.13581455 We=2370 De=15. ALPHAE=0.675
REF=Burcat G3B3 + Est HF298=471.085+/-0.729 kJ REF=ATcT A 2005.
{HF298=472.213+/-0.63 kJ REF=ATcT C 2011; HF298-570.94+/-8. kJ REF=Burcat
G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.14%.
CH- T 9/10C 1.H 1.E 1. 0.G 298.150 6000.000 D 13.01919 1
2.91787991E+00 3.95546452E-03-5.10626768E-07 8.24474527E-11-4.93270083E-15 2
5.56344780E+04 3.74464289E+00 3.69177256E+00 1.18803477E-03 2.54795689E-06 3
-8.39757032E-10-1.47774766E-13 5.54838919E+04-1.99681951E-02 5.66581795E+04 4
17141-28-5
CHBr BROMOMETHYLENE SIGMA=1 STATWT=2 IA=0.1804 IB=6.6096 IC=6.7900
NU=2905,1156,683 T0=910. T0=11937 HF298=377.86+/-2 kJ REF=Martin & Burcat
JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1300 K 0.10%
CHBR T 2/04C 1.H 1.BR 1. 0.G 200.000 6000.000 C 92.92264 1
5.28977462E+00 1.41064245E-03-4.82019526E-07 7.96049279E-11-4.95428931E-15 2
4.36578258E+04-4.88685664E-01 2.94301638E+00 6.74163923E-03 3.17779159E-07 3
-8.95038102E-09 5.24099443E-12 4.42807928E+04 1.16897579E+01 4.54454923E+04 4
593-98-6
CHBrClF BromoChloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=28600. Nu=3026,
1311,1206,1079,788,664,426,314.5,225 REF=Gurvich 91 HF298=-231.75+/-5.36 kJ
REF=ATcT C 2011; {HF298=-229.95+/-8 kJ REF=Ruscic G3B3 calc HF298=-230+/-15
kJ REF=Gurvich 91 estim} Max Lst Sq Error Cp @ 1300 K 0.33%
CHFCLBr T 3/14 ***WARNING*** G 200.000 6000.000 B 147.37374 1
8.52418598E+00 4.15098907E-03-1.53297038E-06 2.52169636E-10-1.52968771E-14 2
-3.10062113E+04-1.33334931E+01 2.84647307E+00 2.04936069E-02-1.70058829E-05 3
4.11372351E-09 9.31156801E-13-2.94968490E+04 1.57567985E+01-2.78789730E+04 4
75-27-4
CHBrCL2 BromoDiChloroMethane FC-20B1 SIGMA=1 STATWT=1 IAIBIC=80000.
Nu=3028,1217,1177,773,734,597,330.220,215 REF=Gurvich 91 HF298=-51.48+/-5.4 kJ
REF=ATcT C 2011 {HF298=-45.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @
6000 K 0.28%.
CHBrCL2 FC-20B1 T 6/11C 1.H 1.CL 2.BR 1.G 200.000 6000.000 B 163.82804 1
9.03434879E+00 3.64051268E-03-1.33590675E-06 2.18843445E-10-1.32377776E-14 2
-9.39499569E+03-1.52806258E+01 2.90253448E+00 2.48114870E-02-2.93778057E-05 3
1.68154229E-08-3.60707827E-12-7.93174565E+03 1.52926890E+01-6.19158555E+03 4
1511-62-2
CHBrF2 (HBFC-22B1) STATWT=1 SIGMA=1 IAIBIC=8790. NU=3031,1280,1136,
717,577,240,1344,1108,323 REF=Gurvich 91 HF298=-425.46+/-1.07 kJ REF=ATcT A
{HF298=-424.23+/-0.55 kJ REF=ATcT C 2011; HF298=-426.0 kJ REF=Burcat G3B3
calc 2008; HF298=-422+/-2 kJ REF=TSIV 91} Max Lst Sq Error Cp @ 1300 K 0.38%.
CHBRF2 HBFC-22B1 ATcT/AC 1.H 1.F 2.BR 1.G 200.000 6000.000 B 130.91945 1
7.99574233E+00 4.68075570E-03-1.73758062E-06 2.86772954E-10-1.74346268E-14 2
-5.42115449E+04-1.24352101E+01 3.31738394E+00 1.31438938E-02 1.77618966E-06 3
-1.45480682E-08 7.51885656E-12-5.27345603E+04 1.27225958E+01-5.11707846E+04 4
14362-13-1
CHBr2 BromoMethyl Radical SIGMA=2 STATWT=2 IA=2.1915 IB=68.71279
IC=70.84395 NU=3202,1165,778,633,424.5,185 REF=JACOX HF298=47.44 kcal
REF=Martin & Burcat JPC 108 (2004),7752 {HF298=54.3 REF=McMillen Golden 1982}
CHBR2 T 2/04C 1.H 1.BR 2. 0.G 200.000 6000.000 B 172.82664 1
6.98912016E+00 2.60344199E-03-9.18425207E-07 1.46505921E-10-8.69891195E-15 2
2.14931363E+04-5.09358817E+00 2.78930563E+00 1.91599709E-02-2.64119986E-05 3
1.80644053E-08-4.78973925E-12 2.23892774E+04 1.53305876E+01 2.38725986E+04 4
124-48-1
CHBr2CL DibromoChloroMethane SIGMA=1 STATWT=1 IAIBIC=220000. Nu=3027,1192,
1150,757,670,576,279,201,168 REF=Gurvich 91 HF298=-2.95+/-5.4 kJ REF=ATcT C
2011 {HF298=+10.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.27%
CHCLBr2 T 6/11C 1.H 1.CL 1.BR 2.G 200.000 6000.000 B 208.27934 1
9.18256568E+00 3.49092778E-03-1.27783031E-06 2.08983143E-10-1.26268266E-14 2
-3.57420380E+03-1.46434839E+01 3.27786581E+00 2.41939516E-02-2.92521273E-05 3
1.72039099E-08-3.83158053E-12-2.18119112E+03 1.47186253E+01-3.54801425E+02 4
1868-53-7
CHBr2F FC-23 DibromoFluoroMethane SIGMA=1 STATWT=1 IAIBIC=86500. Nu=3022,
1297,1172,1075,714,628,359,296,172 REF=Gurvich 91 HF298=-179.5+/-5.4 kJ
REF=ATcT C 2011 {HF298=-175.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @
1300 K 0.32%.
CHFBr2 FC-23 T 6/11C 1.H 1.F 1.BR 2.G 200.000 6000.000 B 191.82504 1
8.69321713E+00 3.98144606E-03-1.46735581E-06 2.41050298E-10-1.46087266E-14 2
-2.47328271E+04-1.34380772E+01 3.20834787E+00 2.03546297E-02-1.83950640E-05 3
6.24105488E-09 2.47805403E-14-2.32998593E+04 1.45308790E+01-2.15887647E+04 4
75-25-2
CHBr3 BROMOFORM SIGMA=3 STATWT=1 IA=68.7854 IB=68.7854 IC=135.4688
Nu=3050,1146(2),669(2),541,222,155(2) HF298=47.38+/-1.24 kJ REF=ATcT C 2011
{HF298=54.27 kJ REF=Martin & Burcat JPC 108 (2004),7752} HF298(liq)=1.33
+/-1.24 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.25%
CHBr3 Bromoform T 6/11C 1.H 1.BR 3. 0.G 200.000 6000.000 B 252.73064 1
9.33702350E+00 3.32595225E-03-1.21194327E-06 1.97616744E-10-1.19155492E-14 2
2.46541883E+03-1.50773866E+01 3.64744682E+00 2.37778637E-02-2.97514832E-05 3
1.82750488E-08-4.31214235E-12 3.78290714E+03 1.30919213E+01 5.69847171E+03 4
2108-20-5
CHCL RADICAL SIGMA=1 STATWT=1 A0=15.759 B0=0.605 C0=0.581 NU=2887,1262,779
T0=1470. SIGMA=1 STATWT=3 A0=15.759 B0=0.605 C0=0.581 Nu=2887,1262,850
T0=12280 SIGMA=1 STATWT=1 A0=15.759 B0=0.605 C0=0.581 Nu=2887,987,873
REF=TSIV 91 + Jacox HF298=320.7+/-8 kJ REF=Burcat G3B3 {HF298=297.1 kJ
REF=TRC 12/93; HF298=308.28 kJ REF=TSIV 91} MAX LST SQ ERROR CP @ 700 K 0.44%
CHCL T 3/12C 1.H 1.CL 1. 0.G 200.000 6000.000 B 48.47134 1
6.56352786E+00 3.00134010E-04-9.88996592E-08 1.86048201E-11-1.31979002E-15 2
3.61516077E+04-1.02479287E+01 4.57769406E+00-9.61303113E-03 4.74564190E-05 3
-5.89051409E-08 2.32661062E-11 3.73197024E+04 3.42962307E+00 3.85711245E+04 4
33272-71-8
CHClF CHLOROFLUOROMETHYL RADICAL SIGMA=1 STATWT=2 IAIBIC=370E-117 NU=3000,
1151,757,1283,1200,540 REF=TSIV est +Jacox HF0=-80.0 kJ REF=Gurvich est
Max Lst Sq Error Cp @ 400 K and 6000 K 0.39%
CHCLF tpis91C 1.H 1.F 1.CL 1.G 200.000 6000.000 C 67.46974 1
5.79907625E+00 3.87089199E-03-1.42325028E-06 2.33407383E-10-1.41278820E-14 2
-1.22754763E+04-2.86636087E+00 3.17163254E+00 4.39562862E-03 1.52334157E-05 3
-2.53605757E-08 1.10258963E-11-1.12721320E+04 1.22016293E+01-1.00414632E+04 4
75-45-6
CHClF2 CLORODIFLUOROMETHANE (HCFC-22) SIGMA=1 STATWT=1 IA=8.2004
IB=17.3858 IC=24.0489 NU=3026,1312,1178,806,598,419,1343,1115,369 REF=Chen
JPCRD 5,(1976),571 HF298=-489.8+/-2.0 kJ REF=Ruscic ATcT D 2013 {HF298=-482.75
+/-1.1 kJ REF=ATcT C 2011; HF298=-481.9+/-8 kJ REF=Burcat G3B3 calc 2008;
HF298=-475.+/-15. kJ REF=TSIV 79} Max Lst Sq Error Cp @ 1300 K 0.41%
CHCLF2 HCFC-22 T 3/14C 1.H 1.F 2.CL 1.G 200.000 6000.000 B 86.46815 1
7.76128170E+00 4.91347187E-03-1.82716472E-06 3.01909107E-10-1.83696720E-14 2
-6.19252567E+04-1.29719847E+01 2.58815578E+00 1.48447979E-02 1.50136954E-07 3
-1.39370626E-08 7.48510026E-12-6.03178454E+04 1.47131828E+01-5.89090638E+04 4
2565-30-2
CHCLO Formyl Chloride SIGMA=1 STATWT=1 IA=1.0749 IB=14.0320 IC=15.1069
REF=Burcat G3B3 Nu=2929,1784,1307,932,739,457 REF=Jacox WEBBOOK NIST 2015
HF298=-43.693 kcal REF=Ruscic ATcT C&F doi.2015.04.002 {HF298=-44.158+/-2 kcal
REF=Burcat G3B3} Max Lst Sq Error co @ 1300 K 0.42%.
CHClO Formyl Ch T05/15C 1.H 1.O 1.CL 1.G 200.000 6000.000 B 64.47074 1
5.49654158E+00 4.15136283E-03-1.52589699E-06 2.50124100E-10-1.51327865E-14 2
-2.38075488E+04-1.93791767E+00 2.96097285E+00 8.58220311E-03 6.68202509E-08 3
-6.74399846E-09 3.49100098E-12-2.29710021E+04 1.18048125E+01-2.17178249E+04 4
3474-12-2
CHCL2 RADICAL SIGMA=2 STATWT=2 NU=757,902,3000,300,1226,360 IAIBIC=15100E-117
REF=TSIV Calculated from original TRC tables to 3000. K and extrapolated using
Wilhoit polynomials HF298=95.8 kJ REF=TRC 12/93 {HF298=73.9 KJ REF=Gurvich 79}
MAX LST SQ ERROR CP @ 1300 K 0.21%.
CHCL2 g12/93C 1.H 1.CL 2. 0.G 200.000 6000.000 C 83.92404 1
6.80210912E+00 2.86000875E-03-1.03664482E-06 1.68416656E-10-1.01027167E-14 2
9.16929806E+03-5.70765415E+00 3.41194137E+00 1.40168850E-02-1.42771614E-05 3
6.24721839E-09-6.15096358E-13 9.99583151E+03 1.12991582E+01 1.15220260E+04 4
75-43-4
CHCl2F DICHLOROFLUOROMETHANE FC-21 STATWT=1 SIGMA=1 IA=12.0267 IB=25.5350
IC=35.888 Nu=3026,1316,1240,1083,802,742,456,365,274 REF=Chen et al JCPRD 5,
(1976),571 HF298=-284.9 kJ REF=Gurvich 91 + TRC 6/89 {HF298=-284.46+/-1.2 kJ
REF=ATcT C 2011; HF298=-68.1 kcal REF=TRC 12/75} Max Lst Sq Error Cp @ 1300 K
0.35%.
CHFCL2 FC-21 g10/95C 1.H 1.F 1.CL 2.G 200.000 6000.000 B 102.92244 1
8.37401723E+00 4.30314499E-03-1.59217626E-06 2.62235213E-10-1.59210981E-14 2
-3.73789063E+04-1.46847225E+01 2.48413026E+00 2.08069354E-02-1.61071429E-05 3
2.49102694E-09 1.65635035E-12-3.57942445E+04 1.55938698E+01-3.42653987E+04 4
345234-24-4
*CCl2OH Dichloromethanol Radical SIGMA=1 STATWT=2 IA=11.3002 IB=26.2875
IC=37.0614 Ir=0.13684 ROSYM=1 V(3)=734.5 kcal HF298=-19.970+/-2 kcal
{HF298=-22.7 kcal REF=NIST 2001 ?} MAX LST SQ ERROR Cp @ 400 & 1200 K 0.21%.
COHCL2 Radical T 9/10C 1.H 1.O 1.CL 2.G 200.000 6000.000 B 99.92344 1
8.92257834E+00 2.98923561E-03-1.03359278E-06 1.62894828E-10-9.59843489E-15 2
-1.30917372E+04-1.46817867E+01 1.61721963E+00 3.63021257E-02-6.23252971E-05 3
5.25832179E-08-1.71457486E-11-1.16901062E+04 1.99254020E+01-1.00492368E+04 4
67-66-3
CHCl3 (CHLOROFORM) TRICHLOROMETHANE SIGMA=3 STATWT=1 IA=26.2377 IB=26.3449
IC=50.6252 REF=G3B3 Nu=3034,1220(2),774(2),680,363,262(2) REF=Shimanouchi
Webbook HF298=-103.259+/-0.77 kJ REF=ATcT A {HF298=-103.5+/-0.64 kJ
REF=ATcT C 2011; HF298=-102.928 kJ REF=TRC 81; HF298=-98.5 kJ REF=Burcat
G3B3 calc} HF298(liq)=-133.95+/-0.63 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @
6000 K 0.3%
CHCL3 Chloroform T 5/09C 1.H 1.CL 3. 0.G 200.000 6000.000 B 119.37674 1
8.87416412E+00 3.80078645E-03-1.39786730E-06 2.29338126E-10-1.38870953E-14 2
-1.56076868E+04-1.69517476E+01 2.51402576E+00 2.51578997E-02-2.84529412E-05 3
1.51227888E-08-2.84923874E-12-1.40640395E+04 1.48973098E+01-1.24191323E+04 4
35911-92-3
CCl3OH TrichloroMethanol SIGMA=1 IA=34.984273 IB=35.31263 IC=50.644705
IR=0.13695 ROSYM=3 V(3)=629.6 cm-1 NU=3604,1311,1113,784(2),522,417,392,344,
333,247 HF298=-65.960+/-0.76 kcal REF=Bozzelli et al. JPC 105 (2001),4504.
{HF298=-65.673+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1200 K 0.24%
CCl3OH Bozzelli T12/01C 1.CL 3.O 1.H 1.G 200.000 6000.000 B 135.37644 1
1.15617652E+01 3.40353310E-03-1.20404095E-06 1.92737569E-10-1.14815680E-14 2
-3.71195773E+04-2.87400802E+01 1.93683294E+00 4.74652448E-02-8.26081967E-05 3
7.00496001E-08-2.29009678E-11-3.52771007E+04 1.68237134E+01-3.31921713E+04 4
23171-70-2
CHD2NO2 Nitro-Methane D2 STATWT = 1 SIGMA = 1 IA = 6.76188 IB = 9.55869
IC = 15.2841 I(red) = 0.754032 V(2) = 0.125 kcal/mole NU= 443,577,643,896,
923,977,1060,1285,1285,1405,1554,2187,2313,3000 REF=McKean & Watt J. Molec.
Struct. 61,(1976),164. HF298= -13.795 kcal/mole REF = A. BURCAT TAE
Report # 824a, 1998 Max Lst Sq Error Cp @ 1300 K 0.58%
*** WARNING *** THIS COMPOUND CONTAINS 5 ELEMENTS BUT THE FORMULA LINE NO 1 CAN
ACCOMODATE ONLY FOUR. See 9-THERM POLYNOMIALS****
NITRO-METHANE D2 T04/98 WARNING! G 200.000 6000.000 B 63.05268 1
8.08961148E+00 9.83765066E-03-3.67240992E-06 6.08123340E-10-3.70523025E-14 2
-1.05585014E+04-1.58799705E+01 2.86575841E+00 9.70884039E-03 2.98575468E-05 3
-4.74818909E-08 1.98756686E-11-8.40693607E+03 1.46207846E+01-6.94164250E+03 4
676-80-2
CHD3 METHANE-D3 STATWT=1. SIGMA=3. A0=C0=2.62 B0=3.27 NU=2993,2142,1003,
2263(2),1291(2),1036(2) HF298=-85.29 kJ. REF=BURCAT (79) MAX LST SQ ERROR Cp
@ 1300K 0.68% .
CHD3 Methane-D3 T12/09C 1.D 3.H 1. 0.G 200.000 6000.000 B 19.06095 1
3.80731269E+00 8.48602725E-03-3.11980060E-06 5.11290188E-10-3.09237038E-14 2
-1.21562844E+04 1.04385155E-01 4.46025213E+00-9.77643136E-03 5.01596486E-05 3
-5.56428925E-08 2.04533290E-11-1.14961158E+04 8.13771051E-01-1.02579707E+04 4
13453-52-6
CHF RADICAL STATWT=2 SIGMA=1 A0=15.563 B0=1.223 C0=1.129 NU=2643.04,1403.2,
1189 T0=5210. STATWT=3 A0=15.563 B0=1.223 C0=1.129 Nu=2650,1232,1047
T0=17277.47 STATWT=1 A0=25.69 B0=1.162 C0=1.107 Nu=2650,1200,1021.26
REF=Jacox Supl JCPRD 27,(1998),115 HF298=148.614+/-0.45 kJ REF=ATcT C 2011
{HF298=108.8 kJ REF=TRC 6/88; HF298=39.0 kcal REF=Zachariah,Westmoreland,
Burgess,Tsang & Melius JPC,100,(1996),8737-8747} Max Lst Sq. Error Cp @ 1300 K
*** 1.12% ***
CHF singlet T 7/11C 1.H 1.F 1. 0.G 200.000 6000.000 B 32.01704 1
2.09415280E+00 5.34934017E-03-1.69762943E-06 2.19446141E-10-1.00205977E-14 2
1.72042147E+04 1.37860960E+01 4.42272584E+00-5.60196198E-03 2.21848969E-05 3
-2.39634368E-08 8.91306513E-12 1.66515542E+04 2.54111183E+00 1.78740539E+04 4
13453-52-6
CHF Radical triplet SIGMA=1 STATWT=3 IA=0.1228 IB=2.4498 IC=2.5726
Nu=3118,1297,1124 REF=Burcat G3B3 HF298=210.51+/-0.51 kJ {HF298=206.94+/-8.
kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.32%.
CHF triplet T 2/12C 1.H 1.F 1. 0.G 200.000 6000.000 B 32.01704 1
3.93936561E+00 2.66014789E-03-9.40688203E-07 1.50219693E-10-8.92346336E-15 2
2.39153145E+04 4.37265929E+00 4.29758282E+00-4.82475196E-03 2.17435107E-05 3
-2.49407315E-08 9.52451148E-12 2.41041984E+04 4.02127454E+00 2.53183892E+04 4
89877-52-1
CHF+ cation SIGMA=1 STATWT=2 IA=0.1180 IB=2.1193 IC=2.2373 Nu=2947,
1650.5,1127.4 REF=Burcat G3B3 HF298=1123.37+/-2. kJ REF=ATcT C 2011
CHF+ T 8/11C 1.H 1.F 1.E -1.G 298.150 6000.000 B 32.01649 1
3.60941019E+00 3.02564521E-03-1.08828709E-06 1.75769368E-10-1.05233591E-14 2
1.33812461E+05 5.63088458E+00 4.00235486E+00-1.94987556E-03 1.13294647E-05 3
-1.16015009E-08 3.93157124E-12 1.33923925E+05 4.62339694E+00 1.35109586E+05 4
71267-42-0
CHF- anion SIGMA=1 STATWT=2 IA=0.2005 IB=2.9457 IC=3.1462 Nu=2382,1274,
770 REF=Burcat G3B3 HF298=90.275+/-0.62 kJ REF=ATcT C 2011 {HF298=95.98+/-8
CHF- T 8/11C 1.H 1.F 1.E 1.G 298.150 6000.000 B 32.01759 1
4.38311126E+00 2.46517960E-03-9.17788107E-07 1.51655356E-10-9.22430617E-15 2
9.29780117E+03 1.95099764E+00 3.27355365E+00 4.09184925E-03-8.24949778E-08 3
-2.21231914E-09 1.00234503E-12 9.70427267E+03 8.10633303E+00 1.08575250E+04 4
1493-02-3
CHFO HFCO SIGMA=1 STATWT=1 IA=0.9137 IB=7.2183 IC=8.1320 Nu=3114,1917,
1406,1116,1042,666 REF=Burcat G3B3 HF298=-382.529+/-0.47 kJ REF=ATcT C 2011
{HF298=-385.43+/-8. kJ REF=Burcat G3B3; HF298=-376.56 kJ REF=JANAF 61} Max
HFCO T07/11C 1.O 1.F 1.H 1.G 200.000 6000.000 B 48.01644 1
4.78813214E+00 4.76650220E-03-1.74367126E-06 2.84956025E-10-1.72050907E-14 2
-4.79424476E+04 3.51967468E-01 3.74246307E+00-1.31011108E-03 2.46792673E-05 3
-3.12953787E-08 1.22624735E-11-4.72269701E+04 7.89719615E+00-4.60074015E+04 4
99766-68-4
CHFO+ cation HFCO SIGMA=1 STATWT=2 IA=0.9487 IB=6.9437 IC=7.8925 Nu=3014,
1608,1301,1199,987,496 REF=Burcat G3B3 HF298=819.23+/-1.25 kJ REF=ATcT C 2011
{HF298=815.684+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K ).50%.
WARNING! The electron is not appearing in line # 1. For the correct formula use
only NEWNASA (9-term) file or for enhanced CHEMKIN/SENKIN program THERM.DAT file
HFCO+ T12/11C 1.H 1.F 1.O 1.G 298.150 6000.000 B 48.01589 1
5.18669681E+00 4.44953246E-03-1.63887148E-06 2.69042804E-10-1.62950872E-14 2
9.64780565E+04-1.01182001E+00 3.04293200E+00 5.44395902E-03 7.60914680E-06 3
-1.32443542E-08 5.39842185E-12 9.73373411E+04 1.13291334E+01 9.85301599E+04 4
2670-13-5
CHF2 RADICAL STATWT=2 From Original TRC 6/88 Tables HF298=-238.9 kJ
IAIBIC=92.E+117 NU=1165,1175,3000,600,1316,500 HF298=-254. kJ REF=TSIV 1979}
Max Lst Sq Error Cp @ 400 K & 5500 K 0.38%
CHF2 g 6/88C 1.H 1.F 2. 0.G 200.000 6000.000 C 51.01545 1
5.52321120E+00 4.21970092E-03-1.58435294E-06 2.63969157E-10-1.61337618E-14 2
-3.08945160E+04-2.40335469E+00 4.12220872E+00-2.33706659E-03 2.99282606E-05 3
-3.88422961E-08 1.55352879E-11-3.00530523E+04 7.22245467E+00-2.87329019E+04 4
75-46-7
CHF3 (FLUOROFORM) TRIFLUOROMETHANE (HFC-23) SIGMA=3 IA=IB=7.898 IC=14.403
NU=507(2),700,1117,1152(2),1372(2),3036 REF=Zachariah, Westmoreland, Burgess,
Tsang & Melius JPC 100,(1996),8737-8747 HF298=-165.7 Kcal REF=TRC/81
{HF298=-695.85+/-0.54 kJ REF=ATcT C/D} HF298(liq)=-704.31+/-0.6 kJ REF=ATcT C
CHF3 FLUOROFORM T 9/99C 1.H 1.F 3. 0.G 200.000 6000.000 B 70.01385 1
7.24609031E+00 5.42386441E-03-2.02314394E-06 3.34946402E-10-2.04067524E-14 2
-8.63258026E+04-1.28982398E+01 2.73539203E+00 8.72478957E-03 1.74821510E-05 3
-3.21504750E-08 1.41694928E-11-8.46839564E+04 1.24879863E+01-8.33830015E+04 4
16520-12-0
CHI2 DiIodoMethyl Radical SIGMA=1 STATWT=2 IAIBIC=28.3 E-117 Nu=125,255,
486,716,1106,3098 HF298=290.4+/-6. kJ REF=Marshall et al JPC A 109,(2005),6371
{HF298=314.4+/-3.3 kJ REF=Setula PCCP 4,(2002),455} Max Lst Sq Error Cp @
6000 K 0.20%
CHI2 T 8/08C 1.I 2.H 1. 0.G 200.000 6000.000 B 266.82758 1
7.24049345E+00 2.38505456E-03-8.40506702E-07 1.33930884E-10-7.94456720E-15 2
3.25280161E+04-7.00140783E+00 3.63066243E+00 1.78147927E-02-2.70215290E-05 3
2.06195866E-08-6.13248512E-12 3.32534797E+04 1.02977777E+01 3.49268929E+04 4
75-47-8
CHI3 (IODOFORM) TriIodoMethane SIGMA=3 IA=IB=132.8005 IC=263.4337 NU=2974,
427,153,1065(2),573(2),111(2) HF298=210.874 +/-4.2 kJ HF0=218.8 kJ
REF=Kudchadker & Kudchadker JPCRD 4,(1975),457 {HF298=208.5 kJ REF=Marshall
JPC A 109,(2005),6371} HF298(solid)=181.1+/-1 kJ REF=Carson et al J. Chem
Thermo. 25,(1992),261} Max Lst Sq Error Cp @ 6000 K 0.33%.
CHI3 IODOFORM g 8/99C 1.H 1.I 3. 0.G 200.000 6000.000 B 393.73205 1
9.68729360E+00 2.99956270E-03-1.09071270E-06 1.77574920E-10-1.06948694E-14 2
2.20877279E+04-1.38894326E+01 4.17736834E+00 2.47739875E-02-3.54747700E-05 3
2.54962645E-08-7.20982666E-12 2.32819472E+04 1.29496063E+01 2.53621200E+04 4
74-90-8
HCN STATWT=1 SIGMA=1 BE=1.4782216 NU=2096,713.5(2),3311 X11=-7.0741
X12=-2.5265 X13=-10.4434 X22=-2.6533 X23=-19.0055 X33=-52.4901 G22=5.160
Y111=-.1889 Y112=-.0012 Y113=-.7723 Y122=-.0747 Y123=.1240 Y133=-1.1010
Y222=.0285 Y223=-.0375 Y233=-.1230 Y=333=.2702 ALFAB1=.009975
ALFAB2=-.0035616 ALFAB3=.010446 D000=.000002909 REF=Gurvich 91
HF298=129.799+/-0.38 kJ REF=ATcT A (HF298=129.29+/-0.09 kJ REF=ATcT C 2011;
HF298=132+/-4 kJ REF=Gurvich 91 ) Max Lst Sq Error Cp @ 6000 K 0.30%.
HCN ATcT/AH 1.C 1.N 1. 0.G 200.000 6000.000 A 27.02538 1
3.80231648E+00 3.14630087E-03-1.06315727E-06 1.66185438E-10-9.79891962E-15 2
1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02-1.33514567E-05 3
1.00920479E-08-3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 4
12601-62-6
HCN+ Hydrocyanid cation SIGMA=1 STATWT=2 [Be=1.30423] Nu=3070,1800,
760,[505] REF= M. Jacox NIST Webbook 2009 [] G3B3 calc HF298=1448.748+/-0.419 kJ
REF=ATcT A {HF298=1448.3 +/-8. kJ REF=Burcat G3B3 calc} Thermal Electron
Convention. Max Lst Sq Error Cp @ 6000 K 0.34 %
HCN+ T 1/09H 1.C 1.N 1.E -1.G 298.150 6000.000 B 27.02483 1
4.13577638E+00 2.94474134E-03-1.04591791E-06 1.67502791E-10-9.96950834E-15 2
1.72797154E+05 6.44490002E-01 2.51835189E+00 9.71916113E-03-1.31496816E-05 3
1.04678261E-08-3.36352449E-12 1.73157586E+05 8.49967219E+00 1.74243341E+05 4
12334-27-9
HCN- anion SIGMA=1 STATWT=2 A=18.958 B=1.471 C=1.0656 Nu=1916,1614,945
REF=CCCBDB.NIST.gov HF298=123.31+/-0.1 kJ REF=Ruscic ATcT C 2011 Thermal elect
HCN- T 1/16C 1.H 1.N 1.E 1.G 298.150 6000.000 B 27.02593 1
4.21394106E+00 2.71669781E-03-1.03291107E-06 1.73008365E-10-1.06207008E-14 2
1.32623615E+04 1.95907920E+00 4.02943973E+00-2.34968684E-03 1.45803001E-05 3
-1.55268922E-08 5.32695465E-12 1.36331114E+04 4.39225464E+00 1.48306996E+04 4
6914-07-4
HNC STATWT=1 SIGMA=1 B0=1.512 NU=3653,464(2),2024 REF=M. JACOX 98
HF298=191.908+/-0.694 kJ REF=ATcT A {HF298=191.961+/-0.55 kJ REF=ATcT 2011;
HF298=192.39+/-0.38 REF=Ruscic et al JPC A 2015 DOI:10.1021/acs.jpca 5b08406;
HF0=194.+/-9. KJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 400 K 0.30%.
HNC ATcT/AH 1.N 1.C 1. 0.G 200.000 6000.000 B 27.02538 1
4.22248262E+00 2.59458082E-03-8.58480324E-07 1.30744940E-10-7.50339813E-15 2
2.17156730E+04-7.79706410E-02 2.30186822E+00 1.54157449E-02-3.13261898E-05 3
3.08816218E-08-1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 4
74158-11-5
HNC+ Hydrogen Isocyanic ion SIGMA=1 STATWT=2 B0=1.56893 Nu=3365,2195,577.6(2)
T0=17200. HF298=1359.05+/-1.31 kJ REF=ATcT C 2011 {HF298=1359.3+/-8. kJ
REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @
6000 K 0.30%
HNC+ T 8/11H 1.C 1.N 1.E -1.G 298.150 6000.000 B 27.02483 1
3.93132592E+00 3.00004983E-03-1.05427517E-06 1.71276981E-10-1.02687790E-14 2
1.62143484E+05 1.82205969E+00 2.37074778E+00 1.21573841E-02-2.07847200E-05 3
1.85209822E-08-6.22628537E-12 1.62357987E+05 8.74747544E+00 1.63455213E+05 4
96913-22-3
HNC- Methyl imino- HF298=185.54+/-0.38 kJ REF=Ruscic et al JPC A 2015
DOI:10.1021/acs.jpca 5b08406
75-13-8
HNCO HYDROGEN ISOCYANATE Isocyanic Acid SIGMA=1 STATWT=1 A0=30.638 B0=0.369
C0=.364 NU=3538,2269,1327,777,656,577 REF=Jacox Webbook HF0=-27.63+/-1 kcal
REF=Shuurman et al JCP 120,(2004),11586 {HF298=-27.9 KCAL REF=East & Allen JCP
99,(1993), 4638; HF0=-27.89+/-3 kcal REF=Melius RJ5 1987; HF298=-119.05+/-0.4
kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 0.33%
HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1
5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2
-1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3
8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01-1.42642740E+04 4
444010-28-0
HNCO+ Hydrogen Isocyanate cation SIGMA=1 STATWT=2 IA=0.1056 IB=7.8033
IC=7.9090 Nu=3401,2039.5,1220.5,768,513,468 REF=Burcat G3B3 HF298=1006.58
+/-0.58 kJ REF=ATcT C 2011 {HF298=996.04+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.33%
HNCO+ T 8/11H 1.N 1.C 1.O 1.G 298.150 6000.000 B 43.02423 1
5.65469913E+00 3.77334301E-03-1.33505866E-06 2.13399649E-10-1.26889327E-14 2
1.19036524E+05-5.54349887E+00 2.40274777E+00 1.62285261E-02-2.10719365E-05 3
1.52035778E-08-4.46922098E-12 1.19783605E+05 1.04508480E+01 1.21063057E+05 4
420-05-3
HOCN Cyanic Acid trans Sigma=1 STATWT=1 IA=0.120574 IB=7.71032 IC=7.8309
Nu=3570,2286,1228,1081,509,460 REF=Jacox Webbook HF0=-3.05+/-1 kcal
REF=Shuurman et al JCP 120,(2004),11586 {HF298=-14.861+/-1. kJ REF=ATcT C 2011
HF0=-2.82+/-5 kcal REF=Melius RJ6 87} Max Lst Sq Error Cp @ 6000 K 0.33%.
HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1
5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2
-3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3
5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00-1.85890558E+03 4
506-85-4
HCNO Fulminic Acid (Linear) SIGMA=1 STATWT=1 IB=7.127865 Nu=3309,2268,1174,
575(2),554(2) REF=Melius C17B 1987 HF0=40.88+/-2 kcal REF=Shuurman et al JCP
120,(2004),11586 {HF298=169.32+/-1.14 kJ REF=ATcT C 2011; HF0=43.62+/-3 kcal
REF=Malius C17B 1987} Max Lst Sq Error Cp @ 6000 K 0.33%.
HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1
5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2
1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3
3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 4
114766-65-3
HCNO+ Fulminic Acid cation (Linear) SIGMA=1 STATWT=2 IB=7.4105 Nu=3230,2100,
1100,568(2),506(2) REF=Estimated after HCNO. HF298=1218.89+/-1.53 kJ
REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.33%
HCNO+ T 8/11H 1.C 1.N 1.O 1.G 298.150 6000.000 D 43.02423 1
6.14295713E+00 3.84728759E-03-1.37586608E-06 2.21483345E-10-1.32338604E-14 2
1.44395822E+05-8.65783464E+00 1.11129690E+00 2.57273378E-02-3.99372122E-05 3
3.18403190E-08-9.91911342E-12 1.45417706E+05 1.54371237E+01 1.46597935E+05 4
51060-05-0
HONC SIGMA=1 STATWT=1 IA=0.12848 IB=7.3548 IC=7.48159 Nu=3602,2229,
1409,995,304,250.2 REF=Melius C27 1987 HF0=56.34+/-1 kcal REF=Shuurman et al
JCP 120,(2004),11586 {HF298=233.147+/-1. kJ REF=ATcT C 2011; HF0=55.92+/-4.5
kcal REF=Melius C27 1987} Max Lst Sq Error Cp @ 6000 K 0.31%.
HONC A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1
5.40214604E+00 3.88924878E-03-1.35173730E-06 2.13424929E-10-1.25801686E-14 2
2.62745253E+04-2.27016401E+00 4.32473877E+00 6.65109255E-03-4.35816707E-06 3
2.13098554E-09-6.08147518E-13 2.66128773E+04 3.42337782E+00 2.81633382E+04 4
12347-01-2
CHN2 CYANAMIDE RADICAL HN*-CN SIGMA=1 STATWT=2 IA=0.1319 IB=7.5970
IC=7.7289 NU=3450,1928,1201,1079,466,451 HF298=75.487+/-2 kcal REF=Burcat
G3B3 {HF298=76.433 kcal REF=BAC/MP4 C. Melius Private Communication.} Max Lst
Sq Error Cp @ 6000 K 0.34%
HNCN singlet HN* T03/10C 1.H 1.N 2. 0.G 200.000 6000.000 B 41.03212 1
5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2
3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3
2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 3.79863165E+04 4
150085-49-7
CHN2 Diazirinyl Radical cyc(-CH-N=N-) SIGMA=2 STATWT=2 IA=1.9264 IB=2.8453
IC=4.5804 Nu=3133,1651,1130,1073,946,651 HF298=132.93 kcal REF=Burcat G3B3
{HF298=133.77 kcal REF=G2 calc Catoire & Swihart J Prop. Power 18,(2002),1242}
CHN2 cyc(-CH-N=N-)T01/07C 1.H 1.N 2. 0.G 200.000 6000.000 B 41.03212 1
5.38923421E+00 4.20924717E-03-1.53877751E-06 2.51413968E-10-1.51792296E-14 2
6.47680989E+04-3.56248781E+00 3.41465363E+00 8.79196565E-04 2.34731979E-05 3
-3.32568950E-08 1.37857856E-11 6.56872640E+04 8.62068966E+00 6.68925914E+04 4
N/A
CH(O)N3 Formil Azide SIGMA=1 STATWT=1 IA=5.0007 IB=20.6643 IC=25.665
Nu=3085,2297,1798,1418,1275,1016.5,965,835,597,500,257,169 HF298=39.098+/-2.
kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.49%.
CHON3 T 1/13C 1.H 1.O 1.N 3.G 200.000 6000.000 B 71.03826 1
8.23068062E+00 7.23771196E-03-2.67838697E-06 4.41021446E-10-2.67658976E-14 2
1.63880385E+04-1.53377460E+01 3.33798119E+00 1.62333419E-02-1.42595553E-06 3
-1.06068006E-08 5.66569422E-12 1.79889093E+04 1.10974709E+01 1.96747652E+04 4
517-25-9
CH(NO2)3 Tri-Nitro Methane STATWT = 1 SYMNO = 3 IA = 50.830948 IB = 68.4055572
IC = 99.2098743 (Ir(NO2)= 5.96 ROSYM = 2 V(2) = 0.1 kcal/mole)3
NU = 2749,1962,1572,1261,1232,1167,1135,1064,993,884,724,708,670,619,563,490,
449,421,368,347,335,210,170,157. REF= A.BURCAT PM3 JPCRD 28,(1999),63
Moments=Melius HF298=-3.2 kcal REF=Carpenter et. al. JCED 15,(1970),535 Max
CH(NO2)3 T09/10C 1.H 1.N 3.O 6.G 200.000 6000.000 B 151.03526 1
1.96787139E+01 9.79219740E-03-3.98953951E-06 6.90038166E-10-4.30974919E-14 2
-9.12955603E+03-6.53723290E+01 1.67089444E+00 6.80306524E-02-7.78811825E-05 3
4.43795318E-08-1.00715836E-11-4.52709254E+03 2.56726048E+01-1.61029333E+03 4
2597-44-6
CHO SIGMA=1 STATWT=2 A0=24.562 B0=1.498 C0=1.403 NU=2435,1878,1087 REF=Marenich
& Boggs JPC 107 (2003),2343-2350 Direct summation using CCSD(T) method. Calc.
from their tables HF298=42.3+/-2.0 kJ HF0=41.9 kJ {HF298=41.83+/-0.1 kJ
REF=ATcT C; HF298=38.8+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem
991,(2012},182} Max Lst Sq Error Cp @ 1500 K 0.63%.
CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1
3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2
3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3
-1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4
17030-74-9
CHO+ FORMYL ION B0=1.488 NU=3088.74,829.72(2),2183.95 REF=Jacox JPCRD 27,
(1998),145. HF298=833.908+/-0.26 kJ REF=ATcT A (HF298=833.44+/-0.1 kJ
REF=ATcT C 2011; HF298=833. KJ REF=JANAF 70} Thermal Electron Convention.
CHO+ ATcT/AH 1.C 1.O 1.E -1.G 298.150 6000.000 B 29.01749 1
3.60741725E+00 3.39655575E-03-1.20330954E-06 1.92326752E-10-1.14294843E-14 2
9.89901570E+04 2.55193114E+00 2.09628893E+00 9.63027792E-03-1.21901677E-05 3
9.41014765E-09-2.96498603E-12 9.93329664E+04 9.91592486E+00 1.00295507E+05 4
57340-31-5
CHO- FORMYL anion SIGMA=1 STATWT=1 IA=0.2280 IB=1.9789 IC=2.2069 Nu=1030.1,
1298,1734 REF=Burcat G3B3 calc. HF298=5.958+/-0.54 kJ REF=ATcT A Thermal
Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.48%.
HCO- Formyl anion T 5/09H 1.C 1.O 1.E 1.G 298.150 6000.000 B 29.01859 1
4.56795536E+00 2.41316049E-03-9.27187790E-07 1.56351692E-10-9.64233610E-15 2
-9.92061208E+02-5.28638356E-01 3.83642528E+00-1.95138411E-03 1.64322414E-05 3
-1.90587266E-08 6.94208137E-12-4.51310417E+02 4.87651754E+00 7.16578608E+02 4
71080-92-7
COH HYDROXYMETHYLIDYNE SIGMA=1 STATWT=1 A0=23.428 B0=1.401 C0=1.315 NU=1108,
1375,3144 Calculated from tables of direct summation. HF298=218.1 kJ
HF0=217.8 kJ REF=Marenich and Boggs JPC 107 (2003) 2343. {HF298=217.98+/-0.7 kJ
REF=ATcT C 2011} Max Lst Sq Error Cp @ 900 K 0.46% @ 1500 K 0.32%
COH C-OH IU5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1
4.23892214E+00 1.96576170E-03-3.82075171E-07 4.80137647E-11-3.11176347E-15 2
2.47261645E+04 1.99698242E+00 4.36380907E+00-5.35204137E-03 2.31954508E-05 3
-2.66109040E-08 1.02711962E-11 2.50108717E+04 2.98106307E+00 2.62312512E+04 4
81747-63-9
COH- Isoformyl?? anion SIGMA=1 STATWT=1 IA=0.4168 IB=2.7319 IC=3.1487
Nu=2040.5,343.5,257 REF=Burcat B3LYP/6-31G(d) HF298=47.2+/-2.7 kJ REF=Ruscic
ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.22%.
COH- Isoformyl T 4/14C 1.O 1.H 1.E 1.G 298.150 6000.000 B 29.01859 1
5.51500407E+00 1.40698320E-03-5.25584170E-07 8.70305487E-11-5.30100485E-15 2
3.91747743E+03-3.18158332E+00 4.87865474E+00 4.03335991E-03-5.91786486E-06 3
5.53335746E-09-2.04937460E-12 4.08529830E+03-2.04981241E-02 5.67682281E+03 4
906071-86-1
CHOS Methyloxo thio radical O=CH-S* SIGMA=1 STATWT=2 IA=1.2006 IB=12.9546
IC=14.1552 Nu=2996,1706,1360,928,739,245 HF298=6.482+/-2 kcal REF=Burcat G3B3
{HF298=7.85 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.40%.
CHOS O=CH_S* T 4/14C 1.H 1.O 1.S 1.G 200.000 6000.000 B 61.08404 1
5.59462766E+00 4.03261459E-03-1.47581439E-06 2.41230874E-10-1.45665608E-14 2
1.16956647E+03-1.31784612E+00 3.84604882E+00 4.61092621E-03 7.52427763E-06 3
-1.32039432E-08 5.60078274E-12 1.86718249E+03 8.76043832E+00 3.26185043E+03 4
2564-86-5
COOH HydroxyFormil Rad Equil HOCO SIGMA=1 STATWT=2 IAIBIC=35. NU=3316,1797,
1261,1088,620,615 REF=TSIV HF298=-183.971+/-0.533 kJ equil REF=ATcT C 2011;
{HF298=-181.32+/-2.3 kJ REF=ATcT A; HF298=-213.+/-13 KJ REF=Gurvich 91;
HF298=-185.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. The
polynomials were adjusted by B. Ruscic.
COOH equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 B 45.01744 1
5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2
-2.36480760E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3
-1.07135205E-08 5.11587057E-12-2.33512327E+04 1.12925886E+01-2.21265065E+04 4
2564-85-5
COOH HOCO trans SIGMA=1 STATWT=2 IA=0.5200 IB=7.3649 IC=7.885 Nu=3741,
1914,1260,1097.4,613,555.6 REF=Burcat G3B3 HF298=-184.36+/-0.55 kJ REF=Ruscic
ATcT D 2013 {HF298=185.66+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000
K 0.33%. The polynomials were adjusted by B. Ruscic.
HOCO trans A 5/14C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1
5.40551345E+00 3.91841122E-03-1.37264274E-06 2.18152683E-10-1.29266159E-14 2
-2.38714810E+04-2.21101524E+00 2.89476190E+00 8.72409710E-03-4.90387397E-07 3
-6.49000220E-09 3.51803859E-12-2.34113119E+04 1.12391388E+01-2.21734128E+04 4
2564-85-5
COOH HOCO cis SIGMA=1 STATWT=2 IA=0.60675 IB=7.1599 IC=7.7667 Nu=3514,
1880,1312,1092,615,593 REF=Burcat G3B3 HF298=-177.06+/-0.62 kJ REF=Ruscic
ATcT D 2013 {HF298=178.38+/-0.84 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.37%. The polynomials were adjusted by B. Ruscic.
HOCO cis A 5/14C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1
5.31835901E+00 4.09513897E-03-1.45743318E-06 2.34001740E-10-1.39610583E-14 2
-2.29140632E+04-1.76489310E+00 2.91857836E+00 8.11744264E-03 1.06216106E-06 3
-7.89057499E-09 3.96849841E-12-2.25251756E+04 1.12426809E+01-2.12954245E+04 4
638-71-1
HOCO+ Hydroxyformil Radical SIGMA=1 STATWT=1 IA=0.1063 IB=7.8768 IC=7.9832
Nu=3468,2478,1274,1004,576,531 REF=Burcat G3B3 HF298=604.166+/-0.472 kJ
REF=ATcT C 2011 {HF298=599.16+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp
@ 6000 K 0.34%.
HOCO+ Carboxyl r T10/11H 1.C 1.O 2.E -1.G 298.150 6000.000 B 45.01689 1
5.13247698E+00 4.15983458E-03-1.45507370E-06 2.30691846E-10-1.36358199E-14 2
7.07963276E+04-1.91634929E+00 2.22231714E+00 1.51445649E-02-1.83929502E-05 3
1.26278557E-08-3.54749364E-12 7.14675617E+04 1.24216071E+01 7.26640536E+04 4
78944-70-4
HOCO- Hydroxyformil radical anion SIGMA=1 STATWT=1 IA=1.0725 IB=6.7506
IC=7.823 Nu=3399,1633,1181,716,700.5,517.5 REF=Burcat G3B3 HF298=-329.5+/-1.2
kJ REF=Ruscic ATcT D 2013 {HF298=326.7+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.32%.
HOCO- cis H T 1/14C 1.H 1.O 2.E 1.G 298.150 6000.000 B 45.01799 1
5.89753522E+00 3.59938418E-03-1.28343877E-06 2.06324420E-10-1.23204072E-14 2
-4.17934351E+04-5.23171846E+00 1.86167705E+00 1.73128213E-02-1.97198234E-05 3
1.18319078E-08-2.87909811E-12-4.08018743E+04 1.49932573E+01-3.96295151E+04 4
16499-21-1
HCOO Formyloxyl Radical T0=0 SIGMA=1 STATWT=2 IA=0.534093 IB=7.197095
IC=7.731188 Nu=664,830.5,1205,1424,2367,2455 T0=217.8 SIGMA=1 STATWT=2
IA=1.109518 IB=5.770324 IC=6.879842 Nu=660,1162,1302,2237,1514,3212
T0=4323. SIGMA=1 STATWT=2 IA=0.423184 IB=7.460512 IC=7.883696 Nu=733,963,
978,1409,1516,3310 REF=Kim et al JCP 103,(1995),7801 vib; Fabian & Janoshek
Theochem 713,(2005),227 moments HF298=-125.059+/-0.6 REF=ATcT C 2011
{HF298=-31+/-3 kcal REF=Kim et al JCP 103,(1995),7801 exper; HF298=-37.7 kcal
REF=Holmes Lossing & Mayer JACS 113,(1991),9723 exper HF298=-28.5+/-0.7 kcal
REF=Langford et al JCS Faraday Trans 93,(1997),3757 exper; HF298=-30.+/-1 kcal
REF=Haworth et al JPC A 104,(2000),7600 G3MP2 calc HF298=-30.4 kcal REF=Dixon
Feller,Francisco JPC A 107,(2003),186 CCSDT calc HF0=-29.3 kcal REF=Feller,
Dixon,Francisco JPC A 107,(2003), 1604; HF298=-30.4 kcal REF=Fabian & Janoshek
Theochem 713,(2005),227 G3B3MP2 calc; HF298=-36.0 kcal REF=Benson 1976;
HF298=-21.9 +/-2 kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 1500 K 0.43%.
HCOO Formyloxy T 7/11C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1
4.14879557E+00 5.58144141E-03-1.99182194E-06 3.15300327E-10-1.85171887E-14 2
-1.66896104E+04 5.08764733E+00 4.76686225E+00-4.65307002E-03 2.66314064E-05 3
-2.95373687E-08 1.08273683E-11-1.64375073E+04 3.98050950E+00-1.50410547E+04 4
12311-97-6
HCOO- Formyloxy anion SIGMA=1 STATWT=1 IA=0.7730 IB=6.9236 IC=7.6966
Nu=2480,1776,1428,1369,1070.6,765 REF=Burcat G3B3 HF298=-472.05+/-0.75 kJ
REF=ATcT C 2011 {HF298=-473.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp
@ 1300 K 0.65%
CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 B 45.01799 1
4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2
-5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3
-2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00-5.67742417E+04 4
438586-67-5
HC-O-O DIOXYMETHYLENE SIGMA=1 STATWT=2 IA=1.4669 IB=5.7234 IC=7.1903
Nu=2890,1590,1068,805,473,406 REF=Burcat G3B3 HF298=329.9+/-5.9 kJ REF=Ruscic
ATcT D 2013 {HF298=329.65+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300
K 0.36%.
HCOO DioxymethylenT11/14H 1.C 1.O 2. 0.G 200.000 6000.000 B 45.01744 1
6.15739844E+00 3.53010838E-03-1.29485342E-06 2.11971488E-10-1.28131778E-14 2
3.74462692E+04-5.59501200E+00 2.61969090E+00 1.50947877E-02-1.63814492E-05 3
9.53125537E-09-2.27247304E-12 3.83526133E+04 1.22797116E+01 3.96776238E+04 4
120595-16-6
HC*(O-O) Cyclo Radical SIGMA=2 STATWT=2 IA=1.1159 IB=5.8384 IC=6.9543
Nu=3084,1507,1306.5,1104,1029,646.6 REF=Burcat G3B3 HF298=212.75+/-1.97 kJ
REF=ATcT C 2011 Max Lst Sq Error Cp @ 400 & 6000 K 0.44%.
HC(OO) cyclo rad T 9/11H 1.C 1.O 2. 0.G 200.000 6000.000 C 45.01744 1
5.25882706E+00 4.36477293E-03-1.60399360E-06 2.62960973E-10-1.59131574E-14 2
2.34793706E+04-2.49085973E+00 3.77830394E+00-2.21086037E-03 3.02755968E-05 3
-3.92650456E-08 1.56886594E-11 2.43622674E+04 7.62192880E+00 2.55877977E+04 4
N/A
HCO3- HO-C(=O)O*- bicarbonate cation SIGMA=1 STATWT=1 IA=6.8875 IB=7.3685
IC=14.2561 Nu=3723,1847,1333.5,1207,877,809,624,557,538 HF298=-737.57+/-8. kJ
REF=Burcat G3B3 thermal electron conv Max Lst Sq Error Cp @ 1300 K 0.39%
HCO3- gas T 1/12C 1.O 3.H 1.E 1.G 298.150 6000.000 B 61.01739 1
7.36645507E+00 5.00158276E-03-1.80067797E-06 2.91606176E-10-1.75097599E-14 2
-9.15702268E+04-1.23983776E+01 6.36697228E-01 2.65848228E-02-2.84827025E-05 3
1.53637834E-08-3.26114474E-12-8.98573981E+04 2.16337645E+01-8.87087754E+04 4
56240-83-6
CHO3 formylperoxy radical O=C(H)OO* SIGMA=1 STATWT=2 IA=1.3994 IB=16.4158
IC=17.8152 Nu=3088,1908,1345,1165,1016.1,992,596,408,176 HF298=-26.045+/-2.
kcal REF=Burcat G3B3 {HF298=25.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),
9033} Max Lst Sq Error Cp @ 1300 K 0.43%.
CHO3 formylperoxy T 4/15C 1.H 1.O 3. 0.G 200.000 6000.000 B 61.01684 1
7.26425669E+00 5.32196974E-03-1.96520055E-06 3.23182996E-10-1.95989250E-14 2
-1.59242239E+04-1.03647520E+01 3.64808935E+00 9.57717212E-03 7.55287366E-06 3
-1.81264650E-08 8.27293980E-12-1.46544449E+04 9.67735548E+00-1.31062781E+04 4
6829-52-3
HCP Methinophosphide SIGMA=1 STATWT=1 B0=0.666523 Nu=3381.5,1338.2,736.3(2)
HF298=216.363+/-8. kJ REF=Burcat G3B3 {HF298=216.363+/-20. kJ REF=JANAF adju-
sted value CCCBDB NIST Gov} Max Lst Sq Error Cp @ 400 K 0.32%.
CHP MethinophospidT 5/14C 1.H 1.P 1. 0.G 200.000 6000.000 B 43.99240 1
4.44451922E+00 2.56645894E-03-8.87609885E-07 1.39662528E-10-8.21218546E-15 2
2.44378512E+04-6.21255362E-01 2.50049446E+00 6.61002509E-03 1.30151302E-07 3
-6.84591315E-09 3.86006091E-12 2.49935785E+04 9.61660213E+00 2.60223393E+04 4
36058-28-3
HCS RADICAL SIGMA=1 STATWT=2 IA=0.0949 IB=4.1752 IC=4.2701 NU=3120,1194.5,
874 HF298=67.512+/-2 kcal REF=Burcat G3B3 {HF298=71.7+/-2. kcal REF=Ruscic &
Berkowitz JCP 98,(1993),2568 Max Lst Sq Error Cp @ 400 K 0.38%
HCS Radical G3B3 T03/10C 1.H 1.S 1. 0.G 200.000 6000.000 B 45.08464 1
4.24664932E+00 2.35823084E-03-8.25468697E-07 1.30882236E-10-7.73500263E-15 2
3.24994581E+04 3.27483332E+00 3.79164958E+00-4.94798913E-04 1.27553978E-05 3
-1.73549729E-08 7.20528315E-12 3.27828773E+04 6.50582055E+00 3.39731635E+04 4
2465-56-7
CH2 METHYLENE RADICAL SINGLET SIGMA=2 STATWT=1 T0=0 IA=0.1391 IB=0.2498
IC=0.3960 NU=2806,1353,2865. T0(b 1B1)=8350. NU=3000,570,3000 A0=73.8
B0=8.59 C0=7.2 HF298=428.8+/-1.6 kJ HF0=428.3+/-1.6 kJ REF=Ruscic et al
JPCRD IUPAC Task Group 2003. {HF298=429.04+/-0.14 kJ REF=ATcT A} Max Lst Sq
Error Cp @ 1300 K 0.40%
CH2(1) SINGLET IU6/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1
3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2
5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3
-6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4
2465-56-7
CH2 METHYLENE RAD TRIPLET This is for applications where triplet methylene is
not equilibrated with single methylene. Only HF0 is identical to the one given
for the equilibrium Singlet and Triplet. HF298 is o,oo5 kJ lower than given for
the equilibrium HF1000=1.1 kJ lower and HF3000 is 6.8 kJ lower than the
equilibrium STATWT=3 SIGMA=2 A0=73.811 B0=8.450 C0=7.184 NU=3031,963,
3190 T0=3500 SIGMA=2 HF298=391.2+/-1.6 HF0=390.7 +/-1.6 kJ REF=Ruscic et
al JPCRD 2003 IUPAC Task Group {HF298=391.46+/-0.13 REF=ATcT C} Max Lst Sq
Error Cp @ 6000 K 0.27%
CH2 TRIPLET RAD IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1
3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2
4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3
-3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4
2465-56-7
CH2 METHYLENE RADICAL Equilibrium SINGLET + TRIPLET T0=0 SIGMA=2. STATWT=3
A0=73.811 B0=8.450 C0=7.184 NU=3031,963,3190. T0=3147. SIGMA=2 STATWT=1
A0=20.118 B0=11.205 C0=7.069 NU=3147,1353,2865 T0=11497. SIGMA=2 STATWT=1
A0=73.8 B0= 8.59 C0=7.2 Nu=3000,570,3000 HF298=391.2+/-1.6 kJ
HF0=390.7+/-1.6 kJ REF=Ruscic et al JPCRD 2005 IUPAC Task Group {HF298=391.46
+/-0.27 kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.52%
CH2 EQUILBRIUM IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1
3.11049513E+00 3.73779517E-03-1.37371977E-06 2.23054839E-10-1.33567178E-14 2
4.59715953E+04 4.62796405E+00 3.84261832E+00-7.36676871E-06 6.16970693E-06 3
-6.96689962E-09 2.64620979E-12 4.58631528E+04 1.27584470E+00 4.70504920E+04 4
15091-72-2
CH2+ Methylene cation SIGMA=2 STATWT=2 IA=0.0399 IB=0.3574 IC=0.3973
Nu=3286,3039,944 REF=Burcat G3B3 HF298=1399.825+/-0.276 kJ REF=ATcT A
{HF298=1389.2 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq
Error Cp @ 6000 K 0.23%.
CH2+ cation T06/09C 1.H 2.E -1. 0.G 298.150 6000.000 B 14.02603 1
3.13582796E+00 3.01497967E-03-9.81603392E-07 1.47279277E-10-8.34384972E-15 2
1.67369024E+05 4.49066741E+00 3.23156672E+00 4.99864412E-03-7.43125499E-06 3
6.75315900E-09-2.24397519E-12 1.67226993E+05 3.42743675E+00 1.68359290E+05 4
50928-07-9
CH2- Methylene anion SIGMA=2 STATWT=2 IA=0.1718 IB=0.2471 IC=0.4189
Nu=2503,2491,1444 REF=Burcat G3B3 HF298=322.326+/-0.60 kJ REF=ATcT A 2005
{HF298=327.0+/-1 kJ REF=Leopold et al JCP 83,(1985),4849; HF298=331.686 kJ
REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.49%
CH2- anion T06/09C 1.H 2.E 1. 0.G 298.150 6000.000 B 14.02713 1
2.88847744E+00 3.70455629E-03-1.33931284E-06 2.16933670E-10-1.30100424E-14 2
3.77269574E+04 6.04222834E+00 4.44327921E+00-4.10771310E-03 1.18189685E-05 3
-9.07361968E-09 2.37672959E-12 3.75368870E+04-9.65416881E-01 3.87666862E+04 4
74-97-5
CH2BrCl Halon 1011 SIGMA=1 IA=2.8733 IB=40.7671 IC=43.0964 NU=3003,1482,
1231,744,614,229,3066,1128,852 REF=Shimanouchi 1972 HF298=-43.47+/-8. kJ
REF=Burcat G3B3 calc. {HF298=-44.69+/-5.4 kJ REF=ATcT C 2011; HF298=-45+/-15 kJ
REF=Gurvich91; HF298=-46.+/-0.85 kJ REF=Kudchadker et al JPCRD 7,(1978),417}
Max Lst Sq Error Cp @ 6000 K .41%
CH2ClBr T12/08C 1.H 2.CL 1.BR 1.G 200.000 6000.000 B 129.38328 1
6.45766631E+00 5.81973597E-03-2.09076716E-06 3.37548946E-10-2.02083169E-14 2
-7.75335522E+03-4.65061231E+00 3.06179014E+00 1.04875513E-02 6.19810183E-06 3
-1.78894783E-08 8.64601075E-12-6.63083008E+03 1.39041403E+01-5.22832975E+03 4
373-52-4
CH2BrF BromoFluoroMethane SIGMA=1 STATWT=1 IAIBIC=1123.0 Nu=3053,2993,1461,
1313,1227,1050,939,641,314 HF298=-212.42+/-5.4 kJ REF=ATcT C 2011
{HF298=-215. kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.46%.
CH2FBr T 6/11C 1.H 2.F 1.BR 1.G 200.000 6000.000 B 112.92898 1
5.95777707E+00 6.32499431E-03-2.28672921E-06 3.70769207E-10-2.22636839E-14 2
-2.79869028E+04-3.41283857E+00 3.57972287E+00 3.57449131E-03 2.30359537E-05 3
-3.39966418E-08 1.41510216E-11-2.69172958E+04 1.10158218E+01-2.55481081E+04 4
557-68-6
CH2BrI BromoIodoMethane SIGMA=1 STATWT=1 IAIBIC=33100.E-117 Nu=144,517,616,
754,1065,1150,1374,2978,3053 HF298=56.8+/-6 kJ REF=Marshall et al JPC A 109,
(2005),6371 {HF298=57.2 kJ REF=Kudchadker & Kudchadker JPCRD 7,(1978),1285}
CH2BrI T 8/08C 1.H 2.BR 1.I 1.G 200.000 6000.000 B 220.83505 1
6.91535274E+00 5.38191682E-03-1.92599826E-06 3.10115721E-10-1.85305961E-14 2
4.22573134E+03-4.63920763E+00 2.95308378E+00 1.49985954E-02-6.07332891E-06 3
-5.35165613E-09 4.13616225E-12 5.34660894E+03 1.60367475E+01 6.83143084E+03 4
74-95-3
CH2Br2 DiBromoMethane SIGMA=2 STATWT=1 Ia-3.1852 Ib=69.6197 Ic=72.2609
Nu=168.5,583.6,640,815,1109,1209,1430,3121,3208 HF298=3.10+/-1.15 kJ
REF=ATcT C 2011 {HF298=4.937 kJ HF0=26.329 kJ REF=Martin & Burcat JPC 108
(2004),7752; HF298=3.2+/-2.9 kJ REF=Baer et al JPC A 109,(2005),1802} Max Lst
Sq Error Cp @ 6000 K 0.39%
CH2Br2 T 6/11C 1.H 2.BR 2. 0.G 200.000 6000.000 B 173.83458 1
6.73007714E+00 5.54767619E-03-1.98600141E-06 3.19869628E-10-1.91178669E-14 2
-2.20551217E+03-5.41565857E+00 3.02310767E+00 1.25120467E-02 1.10912051E-06 3
-1.30810290E-08 7.02925787E-12-1.07188573E+03 1.43841202E+01 3.72842176E+02 4
6806-86-6
CH2CL Chloromethyl RADICAL SIGMA=2 STATWT=2 A0=9.152 B0=0.532 C0=0.502
NU=2950,3050,826.3,1391,1250,396.6 REF=Gurvich 91 HF298=119.2 REF=TRC/93
{HF298=116.87 kJ REF=TSIV} MAX LST SQ ERROR Cp @ 6000 K 0.40%
CH2CL g12/99C 1.H 2.CL 1. 0.G 200.000 6000.000 B 49.47928 1
4.58143318E+00 4.70002394E-03-1.65867811E-06 2.64426164E-10-1.56861143E-14 2
1.26224801E+04 1.40525938E+00 3.52075492E+00 4.99532931E-03 4.40178197E-06 3
-9.08417002E-09 4.03782288E-12 1.30417996E+04 7.50945133E+00 1.43363830E+04 4
593-70-4
CH2ClF CLOROFLUOROMETHANE FC-31 SIGMA=1 STATWT=1 IAIBIC=481.65 Nu=2993,1475,
760,385,1236,3048,1068,1351,1001 REF=Gurvich 91 HF298=-62.749 kcal REF=Burcat
G3B3 {HF298=-263.72+/-1.26 kJ REF=ATcT C 2011; HF298=-63.2 kcal REF=TRC 12/75;
HF298=-270+/-15. kJ REF=TRC 6/89 and Gurvich 91} Max Lst Sq Error Cp @ 6000 K
0.48 %.
CH2CLF GC-31 T12/08C 1.H 2.F 1.CL 1.G 200.000 6000.000 C 68.47768 1
5.72901958E+00 6.55434234E-03-2.37533364E-06 3.85757886E-10-2.31898849E-14 2
-3.39820173E+04-3.65473412E+00 3.61772664E+00 1.12919221E-03 2.99707793E-05 3
-4.12417501E-08 1.67946483E-11-3.28968776E+04 9.85303098E+00-3.15768458E+04 4
75-09-2
CH2Cl2 DICHLOROMETHANE SIGMA=2 STATWT=1 IAIBIC=1865.4 Nu=2998,1467,712,280,
1153,3065,898,1268,758 REF=Gurvich 1991 HF298=-22.8 Kcal REF=TRC 12/81
{HF298=-95.0+/-0.30 kJ REF=Gurvich 91; HF298=-94.67+/-0.6 kJ REF=ATcT C
HF298=-90.67 REF=Burcat G3B3 2008} Max Lst Sq Error Cp @ 6000 K 0.43%
CH2CL2 tpis91C 1.H 2.CL 2. 0.G 200.000 6000.000 B 84.93198 1
6.29318149E+00 5.98773270E-03-2.15635738E-06 3.48717095E-10-2.09014331E-14 2
-1.39806830E+04-5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 3
-2.46845519E-08 1.11752358E-11-1.28332020E+04 1.20563837E+01-1.14733400E+04 4
86013-71-0
CH2DNO2 Nitro-Methane D STATWT = 1 SYMNO = 1 IA = 6.60202 IB = 8.90396
IC = 14.75046 I(red) = 0.619102 ROSYM = 2 V(2) = 0.104 kcal/mole
NU = 463,579,651,893,957,1099,1254,1304,1338,1480,1557,2221,2997,3082.
REF = McKee JACS 107,(1985),1900. HF298= -12.555 kcal REF =A. BURCAT
TAE Report # 824a, 1998 Max Lst Sq Error Cp @ 1300 K 0.60%
*** WARNING *** THIS COMPOUND CONTAINS 5 ELEMENTS BUT THE FORMULA LINE NO 1 CAN
ACCOMODATE ONLY FOUR. See 9-THERM POLYNOMIALS****
NITRO-METHANE D T04/98 WARNING .! G 200.000 6000.000 B 62.04652 1
7.42983565E+00 1.02242244E-02-3.76339564E-06 6.17531100E-10-3.73902847E-14 2
-9.68557204E+03-1.23529524E+01 3.23582229E+00 6.54117396E-03 3.47848512E-05 3
-5.08832580E-08 2.07922157E-11-7.79017302E+03 1.29867207E+01-6.31809439E+03 4
676-55-1
CH2D2 METHANE-D2 STATWT=1. SIGMA=2. A0=4.303 B0=3.506 C0=3.05 NU=2974,
2202,1435,1033,1331,3013,1090,2234,1234 HF298=-81.75 kJ REF=BURCAT 79 MAX LST
SQ ERROR CP @ 1300K 0.66%.
CH2D2 Methane-D2 T12/09C 1.D 2.H 2. 0.G 200.000 6000.000 18.05478 1
3.16426364E+00 8.87534559E-03-3.21571681E-06 5.21928003E-10-3.13556049E-14 2
-1.14775557E+04 3.75555603E+00 4.79300813E+00-1.20475436E-02 5.23305287E-05 3
-5.59331976E-08 2.01716692E-11-1.10870943E+04-5.78026859E-01-9.83220899E+03 4
3744-29-4
CH2F RADICAL SIGMA=2 STATWT=2 A0=8.7591 B0=1.0233 C0=0.92547 NU=3290,
3144,1507,1204,1184,607 HF298=-32.077 kJ REF=Burcat G3B3 (HF298=-32. kJ
REF=TRC 81} Max Lst Sq Error Cp @ 6000 K 0.40%
CH2F T 8/09C 1.H 2.F 1. 0.G 200.000 6000.000 B 33.02498 1
4.11283513E+00 5.00104452E-03-1.74095833E-06 2.75007611E-10-1.62099637E-14 2
-5.46297728E+03 2.38852694E+00 3.78123930E+00-4.49840351E-04 1.88358140E-05 3
-2.40702692E-08 9.53477519E-12-5.08874096E+03 5.56895443E+00-3.85801124E+03 4
75-10-5
CH2F2 DIFLUOROMETHANE FC-32 SIGMA=2 IA=1.650 IB=7.720 IC=8.832
NU=529,1090,1116,1176,1262,1435,1508,2949,3012 REF=Zachariah, Westmoreland,
Burgess, Tsang& Melius JPC 100,(1996),8737-8747 HF298=-108.2 Kcal REF=TRC/81
{HF298=-452.3 kJ REF=Gurvich 1991; HF298=-451.04+/-0.4 kJ REF=ATcT C 2011}
HF298(liq)=-467.3+/-0.5 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.55%.
CH2F2 FC-32 T 9/99C 1.H 2.F 2. 0.G 200.000 6000.000 B 52.02339 1
5.06948195E+00 7.23193135E-03-2.64021025E-06 4.30854708E-10-2.59873096E-14 2
-5.67270077E+04-2.34590394E+00 4.25023157E+00-6.84861262E-03 4.85583334E-05 3
-5.83442752E-08 2.24503933E-11-5.57351602E+04 5.76716418E+00-5.44480432E+04 4
15845-29-1
CH2N (H2C=N*) RADICAL SIGMA=2 T0(STATWT)=0(2) A0=1.140 B0=1.31 C0=9.48
NU=3103,2820,1725,1337,954,913 T0(STATWT)=35075(4) HF298=238.569+/-0.93 kJ
REF=ATcT C 2011 {HF298=57.4 kcal REF=Ching-Len Yu & S.H. Bauer Private
Communication HF298=57.88 kcal REF=G2 Catiore & Swihart J Prop Power 18,(2002),
CH2N H2C=N* H T 11/1C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1
3.80315578E+00 5.47197362E-03-1.95314875E-06 3.13362403E-10-1.86249384E-14 2
2.71302747E+04 3.31759436E+00 3.97799555E+00-3.43275801E-03 2.59134260E-05 3
-3.04692171E-08 1.16272717E-11 2.74854081E+04 4.43067396E+00 2.86930920E+04 4
53518-13-1
H2CN+ triplet Aminylium methylene triplet SIGMA=1 STATWT=3 IA=0.3075
IB=2.5020 IC=2.8096 Nu=3150,3026,1440,1256,944.3(2) REF=Burcat G3B3
HF298=1459.8+/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=1455.5+/-8. kJ REF=Burcat
G3B3} Max Lst Sq Error Cp @ 6000 K 0.44%
H2CN+ triplet T07/15C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1
4.06364981E+00 5.15601050E-03-1.82211773E-06 2.90827809E-10-1.72690044E-14 2
1.73940599E+05 3.16956563E+00 2.66786458E+00 5.70494522E-03 4.86348494E-06 3
-9.64156801E-09 4.07637465E-12 1.74497753E+05 1.12069601E+01 1.75572583E+05 4
28892-56-0
CH2N- Methyleneamidogen anion H2C=N- SIGMA=2 STATWT=1 IA=0.2881 IB=2.2366
IC=2.5247 Nu=2399,2064,1775,1553,1182.5,1001 REF=Burcat B3G3 HF298=183.1
+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=182.75+/-8. kJ REF=Burcat B3G3} Max
CH2N*- (H2C=N*)- T 2/14H 2.C 1.N 1.E 1.G 298.150 6000.000 B 28.03387 1
3.71108538E+00 5.99271349E-03-2.24660705E-06 3.72878635E-10-2.27480418E-14 2
2.03461750E+04 2.72362993E+00 4.36427471E+00-6.73712539E-03 3.06559654E-05 3
-3.06127235E-08 1.01369312E-11 2.08048456E+04 2.27872477E+00 2.20217427E+04 4
15691-95-9
CH2N (H*C=NH) RADICAL trans SIGMA=1 T0(STATWT)=0(2) A0=1.150 B0=1.26
C0=12.75 NU=3304,2873,1584,1194,977,913 T0(STATWT)=30000(2) HF298=272.59
+/-1.31 kJ {HF298=71.4 kcal REF=Ching-Len Yu & S.H. Bauer Private Communication}
CH2N H*C=NH TransT11/11C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1
4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 2
3.11540211E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 3
-3.57482411E-08 1.40303911E-11 3.15789298E+04 5.06388721E+00 3.27848544E+04 4
54980-11-9
CH2N (H*C=NH) RADICAL cis SIGMA=1 T0(STATWT)=0(2) A0=1.150 B0=1.27
C0=12.08 NU=3295,2845,1567,1099,924,873 T0(STATWT)=30000(2) HF298=291.11
+/-1.31 kJ REF=ATcT C 2011 {HF298=76.4 kcal REF=Ching-Len Yu & S.H. Bauer
Private Communication} Max Lst Sq Error Cp @ 400 K 0.52%.
CH2N H*C=NH ci T11/11C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1
4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2
3.33371750E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3
-3.11573911E-08 1.25791822E-11 3.38192680E+04 6.21247271E+00 3.50122858E+04 4
196216-36-1
CH2N+ HC=NH+ Iminomethyl cation SIGMA=1 STATWT=1 B=1.23607 Nu=3485,3188,
2156,802(2),646(2) REF=CCCBDB.NIST.GOV HF298=955.58+/-1.6 kJ REF=Ruscic ATcT
D 2013 thermal electron Max Lst Sq Error Cp @ 6000 K 0.33%.
HCNH+ Iminomethyl T 3/16C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1
4.53089488E+00 4.91054096E-03-1.67036268E-06 2.59504142E-10-1.51111154E-14 2
1.13261774E+05-2.67902555E+00 4.29455621E-01 2.45663002E-02-3.82451799E-05 3
3.09035444E-08-9.63865419E-12 1.13990638E+05 1.64755682E+01 1.14929202E+05 4
90623-30-6
CH2N- H*C=NH- trans radical anion SIGMA=1 STATWT=1 IA=0.3267 IB=2.2284
IC=2.5548 Nu=2960.5,2270,1471,1448,1211,1204 REF=Burcat G3B3 HF298=229.05
Error Cp @ 1300 K 0.66%.
CH2N- H*C=NH tranT11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 B 28.03387 1
3.60642740E+00 5.90279117E-03-2.17071074E-06 3.55850388E-10-2.15277656E-14 2
2.59413497E+04 4.15033067E+00 4.27444497E+00-6.74634766E-03 3.15082041E-05 3
-3.25062254E-08 1.11427545E-11 2.63542591E+04 3.50846491E+00 2.75482259E+04 4
N/A
CH2N- H*C=NH- cis radical anion SIGMA=1 STATWT=1 IA=0.33298 IB=2.243
IC=2.576 Nu=2795.5,2097,1492,1424,1177,1120 REF=Burcat G3B3 HF298=244.32
Error Cp @ 1300 K 0.68%.
CH2N- H*C=NH cis T11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 B 28.03387 1
3.83331184E+00 5.77826173E-03-2.14455015E-06 3.53675088E-10-2.14841073E-14 2
2.76825651E+04 2.84729846E+00 4.15517614E+00-5.99363803E-03 3.07499427E-05 3
-3.22131317E-08 1.11008653E-11 2.81990516E+04 4.02360690E+00 2.93847743E+04 4
35430-17-2
CNH2 triradical SIGMA=2. STATWT=2. IA=0.2456 IB=2.2408 IC=2.4865
Nu=3331.5,3304,1652,1438,1029,718 HF298=368.7+/-1.45 kJ REF=ATcT C 2011
{HF298=366.7+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.40%.
CNH2 triradical T 2/12C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1
3.84864434E+00 5.16805314E-03-1.78559506E-06 2.80594283E-10-1.64782160E-14 2
4.28421670E+04 3.24370896E+00 3.77101912E+00-8.48552839E-04 1.88163431E-05 3
-2.33773838E-08 9.13379300E-12 4.31452228E+04 5.09398679E+00 4.43561918E+04 4
86784-42-1
CNH2+ triradical cation SIGMA=2 STATWT=1 IA=0.2625 IB=2.0720 IC=2.3345
Nu=3324.5,3287,1767,1409,743,656.5 REF=Burcat G3B3 HF298=1171.8+/-246 kJ
REF=ATcT C 2011 thermal electron conv {HF298=1171.2+/-8. kJ REF=Burcat G3B3
thermal electron conv} Max Lst Sq Error Cp @ 6000 K 0.37%.
CNH2+ triradical T 2/12C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1
4.03158493E+00 4.96997762E-03-1.70583072E-06 2.66761661E-10-1.56095261E-14 2
1.39429573E+05 1.75591587E+00 2.76505479E+00 8.85593341E-03-6.51034830E-06 3
3.08974201E-09-6.53497951E-13 1.39776463E+05 8.23957779E+00 1.40942762E+05 4
3858-51-7
CH2NO H2N-C(*)=O RADICAL STATWT=2 SIGMA=2 IA=0.6788 IB=7.7562 IC=8.4350
NU=3695,3484,1871,1626,1233,1090,641,521,211. HF298=-3.225+/-2. kcal REF=Burcat
G3B3 {HF298=-5.57 +/-2.37 kcal REF= C. Melius Database BAC/MP4 C37;
HF298=-15.1+/-4. kJ REF=Luo Comprehensive Handbook Chem. Bond Energ. CRC press
2007; HF298=-15.7 kJ REF=Morochkin & Dorofeeva Comp.& Theo Chem. 991,(2012),182}
H2NC=O H2N-C*=O T09/09C 1.H 2.N 1.O 1.G 200.000 6000.000 B 44.03272 1
5.69169331E+00 6.08717989E-03-2.09433522E-06 3.28448737E-10-1.92703890E-14 2
-3.81028606E+03-3.22710215E+00 3.53640094E+00 9.73407134E-03-3.87292847E-07 3
-5.90128176E-09 3.01181866E-12-3.09623872E+03 8.47952204E+00-1.62287375E+03 4
2683-96-7
CH2NO CH2=N-O* RADICAL STATWT=2 SIGMA=1 IA=0.6664 IB=7.1705 IC=7.8369
NU=3286,3147,1748,1512,1260,1140,811,702,452 HF298=36.944 +/-2. kcal
REF=Burcat G3B3 calc {HF298=41.45+/-5 kcal REF=C. MELIUS DATABASE BAC/MP4 C42}
CH2NO H2C=NO* T06/08C 1.H 2.N 1.O 1.G 200.000 6000.000 B 44.03272 1
5.41478025E+00 6.68230119E-03-2.38625695E-06 3.83764001E-10-2.29149657E-14 2
1.63459530E+04-3.03719498E+00 3.00389272E+00 6.88209471E-03 1.26563213E-05 3
-2.17579528E-08 9.28731765E-12 1.73161337E+04 1.09485576E+01 1.85908365E+04 4
2683-96-7?
CH2NO H2C*N=O RADICAL The G3B3 calculations show that this conformation is in
resonance with the former conformation H2C*N=O <=> H2C=M-O* therefore the former
polynomial should be used here. The present polynomial comes from the data of
C. Melius BAC/MP4 calculations of 1987. STATWT=2 SIGMA=2 IA=2.596 IB=3.041
IC=5.0754 NU=3040,2952,1505,1304,1188,1111,983,897,846 HF298=53.52+/-2 kcal
REF=C. MELIUS DATABASE BAC/MP4 D93X Max Lst Sq Error Cp @ 200 K 0.82%.
H2CNO H2C*N=O T 9/96H 2C 1N 1O 1G 200.000 6000.000 C 44.03302 1
0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 2
0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 3
-0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 4
16787-85-2
*CH2NO2 Nitro Methylene Radical SYMNO = 1 STATWT = 2 IA = 6.7758
IB = 6.8729 IC = 13.6487 Ir=0.3267 V(2)= 0.08 kcal/mole ROSYM = 2
NU = 473,566,675,696,1015,1085,1340,1434,1522,3212,3366 HF298=30.688 kcal2
REF=Burcat G3B3 calc. {HF298= 36.44 kcal REF=McKee, J. Am. Chem. Soc. 107,
*CH2NO2 RADICAL T08/07C 1.H 2.N 1.O 2.G 200.000 6000.000 B 60.03212 1
7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2
1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3
-1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 4
38082-43-8 ??
*CH2ONO2 METHYL-NITRATE-RADICAL STATWT = 2 SYMNO = 1 IA = 6.5230882
IB = 16.246015 IC = 22.69382 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 9.1 kcal
Ir(CH2) = 0.345711 ROSYM = 2 V(2) = 2.3 kcal NU= 3142,3009,1727,1412,
1306,1165,1120,921,766,718,683,608,364. HF298 = 23.65 kcal
REF = Melius Database 1988 P73BJ Max Lst Sq Error Cp @ 1300 K 0.56%
*CH2ONO2 RADICAL T05/98C 1.H 2.O 3.N 1.G 200.000 6000.000 B 76.03182 1
1.03913885E+01 7.66103917E-03-3.02728077E-06 5.16124915E-10-3.19767406E-14 2
7.78486241E+03-2.54151556E+01 2.98654023E+00 2.47990510E-02-1.17175684E-05 3
-5.36820166E-09 4.80947389E-12 1.00202588E+04 1.36939353E+01 1.19010741E+04 4
420-04-2
CH2N2 CYANAMIDE H2N-CN SIGMA=2 STATWT=1 IA=0.2746 IB=8.3336 IC=8.5352
NU =406,484,603,1098,1209,1662,2367,3541,3635 HF298=32.159+/-2. kcal
REF=Burcat G3B3 {HF298= 32.478+/-4.8 kcal REF=C. MELIUS, BAC/MP4 Database
N62Z} Max Lst Sq Error Cp @ 6000 K 0.36%
CH2N2 H2N-CN Cya T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1
5.34124145E+00 6.32802737E-03-2.16284916E-06 3.37451271E-10-1.97200875E-14 2
1.41454993E+04-3.51782382E+00 2.52225919E+00 1.63678174E-02-1.69372544E-05 3
1.08500416E-08-2.97871291E-12 1.48330393E+04 1.05379798E+01 1.61829448E+04 4
151-51-9
CH2N2 CARBODIIMIDE HN=C=NH SIGMA=2 STATWT=1 IA=0.2286 IB=8.1420 IC=8.1433
NU=3572(2),2242,1290,941,938,748,522.6(2) HF298=35.009+/-2. kcal REF=Burcat
G3B3 {HF298=35.613+/-3.56 Kcal REF=C.MELIUS BAC/MP4 Database N62Y} Max Lst
Sq Error Cp @ 6000 K 0.33%
CH2N2 Carbodiimi T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1
5.94595507E+00 5.80760348E-03-1.98052324E-06 3.08559845E-10-1.80145882E-14 2
1.53455062E+04-7.36412676E+00 1.75129693E+00 1.85798568E-02-1.40651038E-05 3
2.15778951E-09 1.63974112E-12 1.63883727E+04 1.38507333E+01 1.76171123E+04 4
334-88-3
CH2N2 DIAZOMETHANE H2C=N=N STATWT=1 SIGMA=2 IA=0.3039 IB=7.4367 IC=7.7406
NU= 426.2(2),583.5,1128,1230,1462,2224,3216,3333 HF298=64.155+/-2 kcal
REF=Burcat G3B3 {HF298=68.447+/-5.85 kcal REF= C. MELIUS BAC/MP4 Database
N62X MAX LST SQ ERROR CP @ 6000 K 0.42%
CH2N2 H2C=N=N T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1
5.48509574E+00 6.47548090E-03-2.27700420E-06 3.62251938E-10-2.14627058E-14 2
3.01582071E+04-4.44806421E+00 2.70017481E+00 1.53945741E-02-1.42688481E-05 3
8.44885976E-09-2.25039897E-12 3.09049980E+04 9.72801485E+00 3.22838652E+04 4
157-22-2
CH2N2 CYCLO DIAZIRINE H2(CN=N) STATWT=1 SIGMA=2 IA=2.0465 IB=3.5255
IC=4.9876 NU=849,996,1014,1066,1160,1521,1743,3155,3268 HF298=75.374 kcal
REF=Burcat G3B3 calc {HF298=75.1 kcal REF=G3X calc; HF298=76.516+/-4.54 KCAL
REF=MELIUS BAC/MP4 Database N62; HF298=74.10 kcal REF=G2 calc Catoire &
Swihart J. Prop & Power 18,(2002),1242} MAX LST SQ ERROR CP @ 200 K 0.73%
CH2N2 cyc(-CH2-N T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1
4.94940376E+00 7.16065133E-03-2.57368274E-06 4.15744420E-10-2.49024289E-14 2
3.57035482E+04-2.67320066E+00 4.01289485E+00-7.29541097E-03 5.24659402E-05 3
-6.47584660E-08 2.55022563E-11 3.67096681E+04 6.07517169E+00 3.79294530E+04 4
157-23-3
CH2N2 1H-Diazirine Cyclo H(-C=N-NH-) SIGMA=1 STATWT=1 IA=2.1104 IB=3.7455
IC=5.5668 Nu=3324,3234,1804,1372,1194,1045,978,805,554 HF298=95.139 kcal
REF=Burcat G3B3 calc {HF298=94.36 kcal REF=G2 calc Catoire & Swihart J. Prop &
Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K 0.51%.
CH2N2 cy(-CH=N-NH)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1
5.40396178E+00 6.65046537E-03-2.36583723E-06 3.79549499E-10-2.26261233E-14 2
4.55934055E+04-3.95349763E+00 3.17248184E+00 2.53366513E-03 2.71935843E-05 3
-3.91007449E-08 1.62465269E-11 4.66463880E+04 9.89091905E+00 4.78755304E+04 4
90251-09-5
CH2N2O H2C=N-N=O SIGMA=2 STATWT=1 Ia=1.5340 Ib=15.3036 Ic=16.7906
Nu=3209,3084,1758,1682,1457,1207,1101,823,700,562,396,74.26 HF298=54.873 kcal
REF=Burcat G3B3 calc. {HF298= REF=Pitz and Westbrook Proc. Comb. Inst
31(2),(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.48%
CH2N2O H2C=N-N=O T05/08C 1.H 2.N 2.O 1.G 200.000 6000.000 B 58.03946 1
7.26219058E+00 7.87392036E-03-2.85369387E-06 4.63521351E-10-2.78697611E-14 2
2.46514960E+04-1.15595875E+01 3.48959387E+00 1.25272213E-02 5.44139206E-06 3
-1.61063900E-08 7.36625142E-12 2.59960672E+04 9.37451693E+00 2.76130081E+04 4
647700-85-2
CH2N2O2 H2C=N-NO2 SIGMA=2 STATWT=1 IA=6.9821 IB=16.6633 IC=23.5617
Ir(NO2)=2.3634 ROSYM=2 V(3)=811. cm-1 Nu=3238,3132,1734,1705,1439,1358,1188,
1093,881,838,647,556,526,400 HF298=30.897 kcal REF=Burcat G3B3 calc.
{HF298= REF=Pitz and Westbrook Proc. Comb. Inst 31(2),(2007),2343} Max
Lst Sq Error Cp @ 1300 K 0.48&.
CH2N2O2 H2C=N-N T05/08C 1.H 2.N 2.O 2.G 200.000 6000.000 B 74.03886 1
8.91359474E+00 8.71158949E-03-3.16850397E-06 5.13059320E-10-3.07670231E-14 2
1.19226842E+04-1.93936974E+01 2.31411616E+00 2.47487933E-02-1.36860129E-05 3
-1.21679010E-09 2.77886609E-12 1.38799329E+04 1.52896444E+01 1.55478853E+04 4
625-76-3
CH2(NO2)2 Di Nitro Methane STATWT = 1 SYMNO = 2 IA = 13.9394 IB = 45.9254
IC = 47.0576 (Ir(NO2) = 5.96 ROSYM = 2 V(2) = 0.08 kcal/mole)2
NU = 3241,3156,1707,1692,1467,1436,1393,1339,1226,1046,952,925,808,701,587,577,
448,395,191. HF298=-12.529 kcal REF = A.BURCAT G3B3 {HF298= -14.7 kcal
REF=Knobel et.al., Bull Acad. Sci. USSR Div. Chem. Sci. (1971),425.} Max Lst Sq
Error Cp @ 1300 K 0.59%
CH2(NO2)2 T08/07C 1.H 2.N 2.O 4.G 200.000 6000.000 B 106.03766 1
1.16649514E+01 1.15955846E-02-4.46186052E-06 7.49036190E-10-4.59541689E-14 2
-1.13025402E+04-2.91989201E+01 3.04650231E+00 2.19715390E-02 1.65597242E-05 3
-4.04246119E-08 1.83486038E-11-8.26476282E+03 1.85743799E+01-6.30480161E+03 4
288-94-8
CH2N4 Cy 1H-Tetrazol SIGMA=1 STATWT=1 IA=7.9934 IB=8.1428 IC=16.1362
Nu=563,690,737,848,969,1011,1046,1069,1151,1273,1300,1466,1518,3311,3654
REF=Burcat B3LYP/6-31G(d) HF298=320.+/-3. kJ REF=Balepin Lebedev et al
Svoistva Veshchestv Str. Mol. 1977 93-98. HF298(sol)=236.+/-0.4 kJ REF=IBID.
Max Lst Sq Error Cp @ 200 K ***1.1%*** @ 6000 K 0.49%.
CH2N4 Cy Tetrazol T 8/14C 1.H 2.N 4. 0.G 200.000 6000.000 B 70.05354 1
8.56210782E+00 9.42178074E-03-3.42555784E-06 5.58130321E-10-3.36470348E-14 2
3.45953730E+04-2.12703785E+01 2.42186364E+00 2.70900708E-03 6.32709324E-05 3
-9.18465741E-08 3.85275850E-11 3.72487703E+04 1.56707143E+01 3.84869343E+04 4
50-00-0
CH2O FORMALDEHYDE SIGMA=2 A0=9.40546 B0=1.295407 C0=1.134216 NU=2782.4,1746.1,
1500.1,1167.2,2843.2,1249.1 HF298=-109.164+/-0.1 kJ REF=ATcT C 2011.
{HF298=-108.58 kJ REF=Gurvich 89; HF298=-112.5+/-8. kJ REF=Burcat G3B3} Max
HCHO Formaldehyde T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 B 30.02598 1
3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2
-1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3
-3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4
54288-05-0
CH2O+ Formaldehyde Cation SIGMA=2 STATWT=2 IA=0.3154 IB=2.1201 IC=2.4355
REF=Burcat G3B3 Nu=2718,2580,1675,1210,1037,824 REF=Jacox Webbook 2011
HF298=948.386+/-0.27 kJ REF=ATcT A 2005 {HF298=947.912+/-0.125 kJ REF=ATcT C
2011; HF298=945.338+/-8 kJ REF=Burcat G3B3 calc} Thermal Electron Convention.
CH2O+ T 1/11H 2.C 1.O 1.E -1.G 298.150 6000.000 B 30.02543 1
4.02961705E+00 5.47599601E-03-2.00459424E-06 3.27569731E-10-1.97713409E-14 2
1.12390906E+05 2.08261431E+00 2.99007806E+00 4.05956771E-03 7.18536476E-06 3
-1.01673710E-08 3.74117765E-12 1.12946885E+05 8.64302033E+00 1.14063968E+05 4
26434-62-8
CH2O- Formaldehyde anion SIGMA=1 STATWT=2 IA=0.3177 IB=2.5006 IC=2.749
Nu=2561,2530,1535,1373,1204,863 REF=Burcat G3B3 HF298=-33.9+/-2.2 kJ
REF=Ruscic ATcT D 2013 {Hf298=-34.2+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.65%.
H2CO- anion H T 5/15C 1.H 2.O 1.E 1.G 298.150 6000.000 B 30.02653 1
3.88196116E+00 5.69350154E-03-2.10346164E-06 3.45817595E-10-2.09604067E-14 2
-5.74815703E+03 3.59546213E+00 3.62322728E+00-1.10447928E-03 1.87866418E-05 3
-2.06583672E-08 7.14983565E-12-5.23691357E+03 6.94435744E+00-4.07720960E+03 4
19710-56-6
CHOH trans Hydroxymethylene trans SIGMA=1 STATWT=1 IA=0.2970 IB=2.3197
IC=2.6167 Nu=3634,2827,1536,1330,1224,1099 REF=Burcat G3B3 HF298=108.16+/-.43
Error Cp @ 6000 K 0.45%.
CHOH trans Hydr T12/14C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1
3.63500546E+00 5.45479239E-03-1.91285077E-06 3.03882849E-10-1.79904440E-14 2
5.28968001E+04 4.34543184E+00 4.72862471E+00-1.02082828E-02 4.21639528E-05 3
-4.64774522E-08 1.72559970E-11 5.31829869E+04 1.69093263E+00 5.44279146E+04 4
19710-56-6
CH2O cis Hydroxymethylene CH**OH cis SIGMA=1 STATWT=1 IA=0.3036 IB=2.3235
IC=2.6260 Nu=3410,2727,1492,1346,1284.5,1019 HF298=30.0139+/-2 kcal
REF=Burcat G3B3 {HF298(trans)=108.19+/-0.42 kJ HF298(cis)=126.66+/-0.42 kJ
REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%.
CH2O CH**-OH cis T 9/09C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1
3.65237205E+00 5.55807060E-03-1.97617181E-06 3.16823378E-10-1.88747598E-14 2
1.35536156E+04 4.22140840E+00 4.65733258E+00-9.53742306E-03 4.04679152E-05 3
-4.45317569E-08 1.64761516E-11 1.38615127E+04 1.97860732E+00 1.51034947E+04 4
135395-06-1
CH2O+ CH**-OH+ Biradical cation SIGMA=1 STATWT=2 IA=0.2055 IB=2.2297
IC=2.4353 Nu=3411,3080,1721,1240,981,936 REF=Burcat G3B3 HF298=974.79+/-1.48
kJ REF=ATcT C 2011 {HF298=973.99+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 6000 K 0.42%.
CH2O+ CH**-OH B T 9/11C 1.H 2.O 1.E -1.G 298.150 6000.000 B 30.02543 1
3.82909783E+00 5.24488587E-03-1.82687120E-06 2.88720175E-10-1.70250105E-14 2
1.15708733E+05 3.91707661E+00 2.84892974E+00 4.72869229E-03 5.63743092E-06 3
-9.60903125E-09 3.91278596E-12 1.16147373E+05 9.78867815E+00 1.17239621E+05 4
207914-87-2
CH2O- CH**-OH- Biradical anion SIGMA=1 STATWT=2 IA=0.3299 IB=2.982
Cp @ 6000 K 0.33%.
CH2O- CH**-OH B T 9/11C 1.H 2.O 1.E 1.G 298.150 6000.000 B 30.02653 1
4.93453397E+00 4.24074712E-03-1.46427986E-06 2.30211317E-10-1.35306377E-14 2
1.49148011E+04-1.24307584E+00 2.27117669E+00 1.30583063E-02-1.29358905E-05 3
7.14577733E-09-1.61168792E-12 1.55839889E+04 1.21673412E+01 1.67406137E+04 4
19710-56-6
CH2O Hydroxymethylene triplet SIGMA=1 STATWT=3 IA=0.3299 IB=2.456 IC=2.6947
Nu=3042,2950,1328,1301,886,814 REF=Burcat B3LYP/6-31G(d) HF298=216.0+/-1.4 kJ
REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.43%.
CH2O HCOH triplet T05/15C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1
4.30968453E+00 4.98186836E-03-1.76971830E-06 2.83441308E-10-1.68707952E-14 2
2.42680291E+04 1.95433887E+00 3.64664128E+00-9.22602731E-04 2.31205265E-05 3
-3.03411011E-08 1.22849412E-11 2.47823328E+04 7.12655590E+00 2.59786806E+04 4
16890-80-5
CH2OS Methanetheoic acid O=CH-SH SIGMA=1 STATWT=1 IA=1.3324 IB=13.9850
IC=15.3174 Nu=2974,2690,1819.5,1401,970,931,711,412,381 HF298=-29.526+/-2 kcal
REF=Burcat G3B3 {HF298=-29.91 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 1300 K
0.47%.
CH2OS O=CH-SH T 4/14C 1.H 2.O 1.S 1.G 200.000 6000.000 B 62.09198 1
6.19556116E+00 6.17947554E-03-2.24894942E-06 3.66166380E-10-2.20481964E-14 2
-1.72855296E+04-5.18904081E+00 2.48094223E+00 1.66100211E-02-1.31230093E-05 3
5.09941729E-09-5.97165913E-13-1.62297860E+04 1.40431511E+01-1.48579753E+04 4
157799-74-1
CH2SO Methanethioic acid S=CH-OH SIGMA=1 STATWT=1 IA=1.1661 IB=13.7538
IC=14.9199 Nu=3683,3089,1494,1292,1257,960,920,527,475 HF298=22.939+/-2. kcal
REF=Burcat G3B3 {HF298=-27.46 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K
0.38%.
CH2SO S=CH_OH T 4/14C 1.H 2.O 1.S 1.G 200.000 6000.000 B 62.09198 1
6.07321338E+00 5.93684008E-03-2.08403917E-06 3.31476912E-10-1.96460767E-14 2
-1.39744390E+04-5.77141626E+00 2.85424738E+00 8.47252216E-03 1.21687788E-05 3
-2.41600368E-08 1.09023335E-11-1.28357708E+04 1.22356650E+01-1.15432871E+04 4
64-18-6
CH2O2(L) Formic Acid liq from Barin's tables 1987 HF298=-425.29+/-0.24 kJ
REF=Ruscic ATcT D 2013 {HF298=-424.76 kJ REF=Barin 1987} Max Lst Sq Error Cp
@ 300 K 0.%
CH2O2 Liquid B 5/16C 1.H 2.O 2. 0.L 298.150 400.000 C 46.02538 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.19150169E+01 6.58031616E-05-9.42374247E-08 3
0.00000000E+00 0.00000000E+00-5.47048929E+04-5.23932398E+01-5.11503384E+04 4
64-18-6
CH2O2 METHANOIC (FORMIC) ACID HCOOH MONOMER STATWT=1 SIGMA=1 IA=1.0953
IB=6.9125 IC=8.0078 BROT=24.96 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192.
NU=3570,2943,1770,1387,1229,1105,625,1033 NEL=100 HF298=-378.5+/-0.25 kJ for
equil. mix. REF=ATcT C {HF298=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978),
363 HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @6000 K 0.47%
The polynomials were adjusted by B Ruscic.
HCOOH FORMIC ACID A 5/14H 2C 1O 2 0G 200.000 6000.000 B 46.02568 1
0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2
-4.53303180E+04 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3
-0.43849959E-07 0.17107769E-10-4.67785744E+04 0.73495397E+01-4.55218865E+04 4
N/A
CH2O2 Formic Acid syn HCOOH SIGMA=1 STATWT=1 IA=1.0832 IB=7.0058 IC=8.0890
Nu=3667,3087,1856,1423,1326,1147,1054,710,626.5 REF=Burcat G3B3 HF298=-378.51
+/-0.25 kJ REF=Ruscic ATcT D 2014 {HF298=-380.73+/-8 kJ REF=Burcat G3B3}
CH2O2 HCOOH syn T 5/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1
5.11012936E+00 6.85469754E-03-2.42767806E-06 3.88425587E-10-2.31155709E-14 2
-4.77175493E+04-2.06566317E+00 3.36002386E+00 1.05574898E-03 2.85277529E-05 3
-3.85979110E-08 1.55568441E-11-4.67558543E+04 9.44532606E+00-4.55240297E+04 4
N/A
CH2O2 HCOOH anti Formic Acid anti Sigma=1 STATWT=1 IA=0.9663 IB=7.2312
IC=8.1975 Nu=3725,2978,1902,1450,1299,1133,1041,658,533 REF=Burcat G3B3
HF298=-362.1+/-0.41 kJ REF=Ruscic ATcT D 2014 {HF298=-363.54+/-8. kJ
REF=Burcat G3B3}Max Lst Sq Error Cp @ 6000 K 0.46%.
CH2O2 HCOOH anti T 5/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1
5.20003911E+00 6.77333001E-03-2.39829370E-06 3.83677502E-10-2.28314814E-14 2
-4.57450847E+04-2.41367968E+00 3.23476486E+00 3.73156440E-03 2.03972876E-05 3
-2.94438891E-08 1.20161938E-11-4.48083681E+04 9.73869474E+00-4.35503716E+04 4
19066-82-1
CH2O2- Formic acid anion HCOOH- syn SIGMA=1 STATWT=2 IA=1.2515 IB=8.0826
HF298=-267.1+/-2.3 kJ REF=Ruscic ATcT D 2014 {HF298=-244.72+/-8. kJ
CH2O2- HCOOH- T 5/14H 2.C 1.O 2.E 1.G 298.150 6000.000 B 46.02593 1
6.48814276E+00 5.76151432E-03-2.06660164E-06 3.33606723E-10-1.99801088E-14 2
-3.46745950E+04-7.62983258E+00 2.80868749E+00 1.34616612E-02-4.39784086E-06 3
-3.97486891E-09 2.59904315E-12-3.35148191E+04 1.20338194E+01-3.21245630E+04 4
56077-92-0
CH2OO DioxyMethane CH2-O-O SIGMA=1 STATWT=1 IA=1.0386 IB=6.7936 IC=7.8322
Nu=3314,3164,1547,1410,1252,969,887,676,532 REF=Burcat B3LYP/6-31G(d)
HF298=106.3+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=102.8 kJ REF=Karton,
Kettner Wild Chem Phys Lett 585,(2013),15 QCSTD(T)} Max Lst Sq Error Cp @ 6000
K 0.44%.
CH2OO Dioxy Me T10/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1
5.76476156E+00 6.34953400E-03-2.26230604E-06 3.63323862E-10-2.16749470E-14 2
1.04100730E+04-5.54887444E+00 2.78216789E+00 6.98002983E-03 1.65211052E-05 3
-2.85809025E-08 1.24912380E-11 1.15497556E+04 1.15517985E+01 1.27848785E+04 4
N/A
CH2OO+ Dioxymethane cation SIGMA=1 STATWT=2 IA=1.0108 IB=6.9510 IC=7.9619
Nu=3286,3134,1565,1448,1213,1098,865,692,423 REF=Burcat G3B3 HF298=1075.2
+/-1.9 kJ REF=Ruscic ATcT D 2013 {HF298=1072.3+/-8. kJ REF=Burcat G3B3}
CH2OO+ Dioxymet T 5/15C 1.H 2.O 2.E -1.G 298.150 6000.000 B 46.02483 1
5.66732599E+00 6.46294905E-03-2.30895962E-06 3.71470605E-10-2.21874238E-14 2
1.26988812E+05-4.14445375E+00 2.02155428E+00 1.39871830E-02-3.97495499E-06 3
-4.92452029E-09 3.06133664E-12 1.28135091E+05 1.53428581E+01 1.29316099E+05 4
93207-29-5
CH2OO- anion DioxyMethane anion H2C-O-O SIGMA=1 STATWT=2 IA=1.9238 IB=6.1667
HF298=45.03+/-2.4 kJ REF=ATcT C 2011 {HF298=48.1 kJ REF=Karton Ketner Wild
Chem Phys Letters 585,(2013),15} Max Lst Sq Error Cp @ 1300 K 0.70%.
CH2O2- CH2-OO st T09/11C 1.H 2.O 2.E 1.G 298.150 6000.000 B 46.02593 1
5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784235E-14 2
2.98725709E+03-3.01670531E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3
-2.64885198E-08 1.00444135E-11 4.27953538E+03 1.33288373E+01 5.41583328E+03 4
157-26-6
CH2O2 Dioxirane cyclo CH2(OO) SIGMA=2 STATWT=1 IA=2.9217 IB=3.2996
HF298=1.61+/-1.14 kJ REF=ATcT C 2011 {HF298=1.3+/-1.14 kJ REF=Ruscic ATcT D
2013} Max Lst Sq Error Cp @ 200 K 0.75%
CH2O2 cycCH2(OO) T09/11C 1.H 2.O 2. 0.G 200.000 6000.000 B 46.02538 1
5.15080120E+00 7.05003050E-03-2.54982270E-06 4.13598805E-10-2.48447496E-14 2
-2.11698809E+03-3.49763650E+00 4.05559306E+00-7.77777371E-03 5.48168410E-05 3
-6.77567847E-08 2.67018874E-11-1.03284963E+03 6.25404383E+00 1.93637388E+02 4
232262-10-1
CH2O2+ Dioxirane Cation CH2(OO)+ cyclo SIGMA=2 STATWT=2 IA=2.6844
IB=3.4005 IC=5.4634 Nu=3318,3160,1510,1296,1193,1173,1022,987,674 REF=Burcat
G3B3 HF298=1049.93+/-2.13 kJ REF=ATcT C 2011 {HF298=1047.14+/-8. kJ REF=Burcat
CH2O2+ CH2(OO) T10/11C 1.H 2.O 2.E -1.G 298.150 6000.000 B 46.02483 1
5.31078967E+00 6.81457324E-03-2.44414471E-06 3.94316061E-10-2.35995201E-14 2
1.23961580E+05-3.56343183E+00 1.72344219E+00 1.04777233E-02 8.10877642E-06 3
-1.82554957E-08 7.99748847E-12 1.25257948E+05 1.64888079E+01 1.26276834E+05 4
N/A
CH2O2- Dioxirane Anion CH2(OO)- cyclo SIGMA=2 STATWT=2 IA=1.9238 IB=6.1667
HF298=-184.12+/-3.8 kJ REF=ATcT C 2011 {HF298=-183.87+/-8. kJ REF=Burcat G3B3}
CH2O2- CH2(OO) T10/11C 1.H 2.O 2.E 1.G 298.150 6000.000 BQr46.02593 1
5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784236E-14 2
-2.45729960E+04-3.70985247E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3
-2.64885197E-08 1.00444135E-11-2.32807177E+04 1.26356901E+01-2.21444198E+04 4
865-36-1
CH2S SIGMA=2 T0(STATWT)=0(1) A0=0.555 B0=0.59 C0=9.27 NU=3025,2971,1456,
1059,991,990 T0(STATWT)=14507.(3) REF=JACOX HF298=27.474 kcal REF=Burcat
G3B3 {HF298=28.2+/-2. kcal REF=Ruscic & Berkowitz JPC 98,(1993),2568; HF0=28.3
kcal REF=Ching-Len Yu & S.H. Bauer Private Communication} Max Lst Sq Error Cp
@ 400 K 0.59%.
CH2=S T11/08C 1.H 2.S 1. 0.G 200.000 6000.000 B 46.09258 1
4.19801901E+00 5.14114256E-03-1.90400104E-06 3.33562196E-10-2.14380834E-14 2
1.21202116E+04 1.89538934E+00 3.98890625E+00-4.48093468E-03 3.23152583E-05 3
-3.98564197E-08 1.57804745E-11 1.26210562E+04 5.29851918E+00 1.38253747E+04 4
4472-10-0
CH2S2 Methane(dithioic) acid S=CH-SH SIGMA=1 STATWT=1 IA=1.7061 IB=24.7279
IC=26.3340 Nu=3125,2653,1325,1103,940.5,819,722,371,303.5 HF298=27.203+/-2.
kcal REF=Burcat G3B3 {HF298=25.68 kcal REF=RMG 2013} Max Lst Sq Error Cp @
6000 K 0.39%.
CH2S2 S=CH-SH T 4/14C 1.H 2.S 2. 0.G 200.000 6000.000 B 78.15858 1
7.06924472E+00 5.31984126E-03-1.92158636E-06 3.11368324E-10-1.86883961E-14 2
1.10084808E+04-9.34398193E+00 2.54228542E+00 1.71239466E-02-9.59294145E-06 3
-2.62106806E-09 3.30795704E-12 1.22582858E+04 1.41045347E+01 1.36890030E+04 4
2229-07-4
CH3 METHYL-RAD STATWT=1. SIGMA=6. IA=IB=.2923 IC=.5846 NU=3004,606.4,3161(2),
1396(2) HF298=146.7 +/-0.3 KJ HF0=150.0+/-0.3 kJ REF= Ruscic et al JPCRD 2003.
{HF298=146.5+/-0.08 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.44%.
METHYL RADICAL IU0702C 1.H 3. 0. 0.G 200.000 6000.000 B 15.03452 1
0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2
0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3
-0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4
14531-53-4
CH3+ Methylcarbonium ion Polynomial made from table calculated by Ruscic's
ACTIVE TABLES generator. HF298=1101.792 +/-0.097 kJ REF=B. Ruscic Active Tables
ver 1.25 Argonne Nat. Labs. HF0=1099.37 kJ Thermal Electron Convention.
CH3+ A12/04C 1.H 3.E -1. 0.G 200.000 6000.000 A 15.03397 1
2.41723886E+00 6.40287629E-03-2.21301978E-06 3.46738910E-10-2.02364572E-14 2
1.31474291E+05 6.78764161E+00 4.73043702E+00-8.66259820E-03 3.12269215E-05 3
-3.13568798E-08 1.09957173E-11 1.31269897E+05-3.03197684E+00 1.32514363E+05 4
15194-58-8
CH3- Methyl radical anion SIGMA=3 STATWT=1 IA=0.3638 IB=0.3641 IC=0.5040
Nu=2705,2703,2665,1521(2),1124 REF=Burcat G3B3 HF298=144.4+/-1.1 kJ REF=Ruscic
ATcT D 2013 {HF298=138.18+/-1.11 kJ REF=ATcT C 2011; HF298=147.58 kJ
REF=Burcat G3B3} Thermal Electron Conven. Max Lst Sq Error Cp @ 1300 K 0.64%
CH3- ATcT D 2013 T 3/14C 1.H 3.E 1. 0.G 298.150 6000.000 B 15.03507 1
2.47040861E+00 6.73072853E-03-2.42167068E-06 3.91043063E-10-2.34034588E-14 2
1.62429048E+04 7.08858593E+00 4.35455260E+00-5.41267010E-03 2.17108901E-05 3
-1.94567085E-08 5.95104197E-12 1.61533220E+04-7.27195578E-01 1.73672291E+04 4
74-83-9
CH3Br METHYL-BROMIDE SIGMA=3 STATWT=1 IA=0.5376 IB=IC=8.8669 Nu=606,962(2),
1324,1470(2),3071,3178(2) HF298=-36.443+/-2 kJ HF0=-21.034 kJ REF=Martin &
Burcat JPC 108 (2004),7752 {HF298=-9.0 KCAL REF=Stull Westrum Sinke}
HF298=-36.38+/-0.2 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.48%.
CH3Br T09/04C 1.BR 1.H 3. 0.G 200.000 6000.000 B 94.93852 1
4.14293955E+00 7.61096796E-03-2.67015354E-06 4.24035809E-10-2.50883825E-14 2
-6.20545949E+03 3.21432559E+00 3.61367184E+00-8.86540422E-04 2.94669395E-05 3
-3.76504049E-08 1.49390354E-11-5.61401651E+03 8.24978857E+00-4.38301716E+03 4
12538-70-4
CH3Br+ Methyl Bromide cation SIGMA=3 STATWT=1 IA=0.55805 IB=8.8515 IC=8.8706
+/-0.2 kJ REF=ATcT C 2011 {HF298=990.85+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.43%
CH3Br+ cation T 7/11C 1.H 3.BR 1.E -1.G 298.150 6000.000 B 94.93797 1
4.91772791E+00 6.90661135E-03-2.41281453E-06 3.81969763E-10-2.25466016E-14 2
1.16803444E+05-2.95628650E-01 2.40231443E+00 1.44781492E-02-1.11524051E-05 3
4.83293173E-09-7.90042393E-13 1.17487044E+05 1.25867095E+01 1.18757449E+05 4
74-87-3
CH3CL METHYL CHLORIDE SIGMA=3 STATWT=1 IAIBIC=3039.28 Nu=2968,1356,731,
3039(2),1452(2),1017(2) HF298=-81.87+/-0.6 kJ HF0=-73.94 kJ REF=Gurvich 91
{HF298=-82.62+/-0.2 kJ REF=ATcT C/D; HF298=-80. kJ REF=Burcat G3B3 calc 2008;
HF298=-81.966 kJ REF=TRC 12/81; HF298=-83.68 kJ REF=Kromkin Khimicheskaya
Fizika 22,(2003),30} Max Lst Sq Error Cp @ 6000 K 0.54%.
CH3CL tpis91C 1.H 3.CL 1. 0.G 200.000 6000.000 B 50.48722 1
3.97883949E+00 7.91729094E-03-2.81713927E-06 4.51715634E-10-2.69086155E-14 2
-1.16761879E+04 2.58272676E+00 3.96611858E+00-5.05692958E-03 4.02006413E-05 3
-4.82781901E-08 1.86721580E-11-1.10729538E+04 5.70446517E+00-9.84664159E+03 4
12538-71-5
CH3Cl+ Methyl Chloride cation SIGMA=3 STATWT=2 IA=0.5549 IB=6.1374 IC=6.17
REF=Burcat G3B3 Nu=3148(2),3009,1383(2),1328,945(2),632 REF=Shao et al JCP
136(6),(2012),064308 HF298=1012.6+/-0.2 kJ REF=ATcT C 2011 Max Lst Sq Error
Cp @ 6000 K 0.49%.
CH3Cl+ cation H T08/12C 1.H 3.CL 1.E -1.G 298.150 6000.000 B 50.48667 1
4.27873096E+00 7.53297591E-03-2.65197873E-06 4.22156438E-10-2.50194380E-14 2
1.19921818E+05 1.83395778E+00 2.02560219E+00 1.06177111E-02 1.15827473E-06 3
-8.06319355E-09 3.81847068E-12 1.20715134E+05 1.42757355E+01 1.21787093E+05 4
1455-13-6
CH3OD Methanol-d1. SIGMA=1 IA=0.788756 IB=3.58065 IC=3.811689 IR=0.0993
ROSYM=3 V(3)=130.46 cm-1. NU=2718,3000,2843,1473,1456,864,1230,1040,2960,1473,
1160 REF= Shimanouchi + Chem3D. HF0=-194.494 kJ REF=based on
HF0(CH3OH)=-190.114 kJ. Max Lst sq Error Cp @ 6000 K 0.61%.
CH3OD T06/02C 1.H 3.O 1.D 1.G 200.000 6000.000 B 33.04832 1
3.76904744E+00 1.04379143E-02-3.74701222E-06 6.04357037E-10-3.61480018E-14 2
-2.66333524E+04 3.94139691E+00 5.23836494E+00-1.25811165E-02 6.09285288E-05 3
-6.76337252E-08 2.50761065E-11-2.61145985E+04 9.40935211E-01-2.46954899E+04 4
593-53-3
CH3F METHYL FLUORIDE FC-41 SIGMA=3 IAIBIC=5.834315
NU=2965,1468(2),1459,1049,1182(2),3007(2) REF=Gurvich 91 HF298=-236.577+/-0.3 kJ
REF=ATcT C {HF298=-237.66 kJ REF=TRC/81} Max Lst Sq. Error Cp @ 6000 K 0.60%
CH3F FC-41 T05/11C 1.H 3.F 1. 0.G 200.000 6000.000 B 34.03292 1
3.31348457E+00 8.59183430E-03-3.07886159E-06 4.96069542E-10-2.96514660E-14 2
-3.01369622E+04 4.75257452E+00 5.03514272E+00-1.46119198E-02 6.06479225E-05 3
-6.60649862E-08 2.42867162E-11-2.97220142E+04 3.08070101E-01-2.84535108E+04 4
59122-96-2
CH3F+ Methyl Fluoride Cation SIGMA=3 STATWT=2 IA=0.5628 IB=2.9399 IC=3.1055
Nu=3228,2558,2232,1437,1282,1096,1036,974,658 REF=Burcat B3LYP/6-31G(d)
HF298=979.4+/-0.64 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.62%
CH3F+ cation T06/11C 1.H 3.F 1.E -1.G 298.150 6000.000 B 34.03237 1
4.68629381E+00 7.55132178E-03-2.74919881E-06 4.47772650E-10-2.69700166E-14 2
1.15684273E+05-2.07477257E+00 2.13923154E+00 8.93542830E-03 6.91275315E-06 3
-1.36306507E-08 5.55245711E-12 1.16722351E+05 1.26025787E+01 1.17794073E+05 4
676-99-3
CH3PF2=O MethylPhosphonylDiFluoride SIGMA=2 STATWT=1 IA=19.4543 IB=20.32235
IC=21.0387 Ir(CH3)=0.51926 ROSYM=3 V(3)=1700. cm-1 Nu=3172,3169,3082,
1490.5(2),1390.5,1354.5,983,954,881.5,874,729,444.5,397,382,262,256.6,[177 inter
rotation] HF298=-235.4+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000.
K 0.39%.
*** WARNING ***This compound contains 5 elements but the formula line
No 1 can accomodate only four. For enhanced CHEMKIN II or SENKIN use polynomial
from THERM.DAT or use the 9 therm polynomial ***.
CH3PF2=O T07/16 WARNING! G 200.000 6000.000 B 100.00449 1
1.16080642E+01 8.82574038E-03-3.18001822E-06 5.14672477E-10-3.08733688E-14 2
-1.22988811E+05-3.35644639E+01 2.24079908E+00 3.46369619E-02-2.47519762E-05 3
2.31769065E-09 3.29411001E-12-1.20452255E+05 1.46848166E+01-1.18457203E+05 4
N/A
CH3PF2O+ MethylPhosphonylDiFluoride cation cannot be calculated and used because
it contains 6 elements (five elements minus electron) The Thermal electron
value of its Enthalpy of Formation HF298=128.3+/-2. kJ REF=Burcat G3B3
16056-34-1
CH3Hg MethylMercury SIGMA=3 STATWT=1 IA=0.519687 IB=10.8654273 IC=10.865433
Nu=404,830(2),1205,1425(2),3075,3231(2) HF298=45+/-2 kcal REF=Lee & Wright
Chem. Phys. Lett 376 (2003), 418-423. Inertia Mom=MOPAC 2000. Max Lst Sq Error
Cp @ 6000 K 0.43%
CH3Hg T04/04C 1.H 3.HG 1. 0.G 200.000 6000.000 C 215.62452 1
4.65149496E+00 7.06884557E-03-2.45450648E-06 3.86970344E-10-2.27759227E-14 2
2.07368599E+04 2.31971273E+00 3.28241059E+00 5.11441711E-03 1.41087840E-05 3
-2.24934858E-08 9.61790250E-12 2.13540400E+04 1.06664448E+01 2.26447500E+04 4
74-88-4
CH3I METHYL-IODIDE SIGMA=3 IA=0.53569 IB=IC=11.09756 NU=2933,1252,533,
3060(2),1437(2)882(2) REF=Kudchadker & Kudchadker JPCRD 4,(1975),457
HF298=14.3+/-1.4 kJ REF=NIST WEBBOOK 2000. {HF298=14.95+/-0.17 kJ REF=ATcT C}
CH3I g 8/99C 1.H 3.I 1. 0.G 200.000 6000.000 B 141.93899 1
4.44377329E+00 7.45523940E-03-2.63962017E-06 4.21796322E-10-2.50645631E-14 2
-1.90140790E+02 2.47913765E+00 3.27037586E+00 3.04938761E-03 2.00286679E-05 3
-2.82751858E-08 1.15828787E-11 4.82743383E+02 1.03200626E+01 1.71988488E+03 4
12538-72-6
CH3I+ Iodomethane cation SIGMA=3 STATWT=2 IA=0.53569 IB=IC=11.09756
Nu=3053(2),2935,1405(2),1254,860(2),478 REF=Jacox Webbook, Moments=CH3I
HF298=941.1+/-0.17 kJ REF=Ruscic ATcT D 2013 {HF298=935.4+/-0.17 REF=ATcT C
CH3I+ ATcT D T 3/14C 1.H 3.I 1.E -1.G 298.150 6000.000 C 141.93844 1
4.53693934E+00 7.37009687E-03-2.60841595E-06 4.16687907E-10-2.47556025E-14 2
1.11271080E+05 2.78617983E+00 2.14010775E+00 1.24102018E-02-4.42959276E-06 3
-2.00362076E-09 1.57345656E-12 1.12040353E+05 1.56206059E+01 1.13187668E+05 4
2053-29-4
CH3N METHANIMINE (CH2NH) SIGMA=2 A0=6.545 B0=1.156 C0=0.979 NU=3263,3024,2914,
1638,1452,1344,1058,1127,1061 REF=M.E. Jacox JPCRD 1988, 17, p.418
HF298=88.701+/-1 kJ REF=ATcT C 2011 {HF298=20.08 kcal REF=Bauer & Wilcox
B3LYP/6-31G(d) calculations, private communication; Melius MP4/G2 1997
HF298=20.35+/-1.03 KCAL) Max Lst Sq Error Cp @ 6000 K 0.57%.
CH2NH MethaneImi T12/04C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04126 1
3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14 2
8.97134621E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05 3
-6.34985251E-08 2.37023330E-11 9.41385818E+03 1.10277996E+00 1.06682174E+04 4
65130-65-6
CH2NH+ methaneImine Cation SIGMA=1 STATWT=2 IA=0.3353 IB=2.4998 IC=2.8351
NH2=3536,3090,2970,1740,1361,1056,1009,618,603 REF=Burcat G3B3 HF298=1055.02
Error Cp @ 6000 K 0.43%
CH2NH+ MethaneIm T 9/11C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1
4.47757194E+00 7.19601601E-03-2.49463715E-06 3.92917639E-10-2.31118688E-14 2
1.25045056E+05 3.02434707E-01 1.83562266E+00 1.50811303E-02-1.13940934E-05 3
4.72489489E-09-6.98797866E-13 1.25763076E+05 1.38419167E+01 1.26889017E+05 4
27770-42-9
CH3N Methyl-N Radical Triplet Ground State. STATWT=2 SIGMA=3 IA=0.5229835
IB=IC=3.0573634 REF=Melius N62R Nu=2989(2),2943,1490(2),1349,1040,903(2)
REF=NIST Webbook 2002 (Jacox) HF298=316.0+/-1.6 kJ REF=Ruscic ATcT D 2013
{HF298=76.47 kcal REF=G2 Melius database} Max Lst Sq Error Cp @ 400 K and 6000
K 0.57%
CH3N Methyl-N Rad T 3/14C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04122 1
3.87089545E+00 8.06655623E-03-2.88308619E-06 4.63684328E-10-2.76798680E-14 2
3.61886915E+04 2.20205412E+00 4.12709842E+00-6.90751866E-03 4.47642885E-05 3
-5.27068881E-08 2.02133898E-11 3.67814970E+04 4.24591096E+00 3.80058476E+04 4
56924-51-7
CH3N+ Methyl-N Radical cation quartet SIGMA=3 STATWT=4 IA=0.58434 IB=3.5108
IC=3.5108 Nu=3148,3146.5,3002,1367(2),1340.5,928.1(2),497 REF=Burcat G3B3
G3B3} Max Lst Sq Error Cp @ 6000 K 0.47%}
CH3N+ quartet T 3/14C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1
4.40354764E+00 7.41032227E-03-2.60505871E-06 4.14261725E-10-2.45331545E-14 2
1.75810165E+05 6.71041696E-01 2.25778959E+00 1.06060159E-02 1.62969471E-07 3
-6.70722868E-09 3.27899354E-12 1.76555068E+05 1.24616540E+01 1.77689365E+05 4
82539-34-2
CH3N- Methyl-N Radical anion SIGMA=3 STATWT=2 IA=0.52714 IB=3.0363
IC=3.0363 Nu=2651,2372.5,2016.5,1562.5,1416,1361.5,1095,1005,732 REF=Burcat
G3B3 HF298=308.4+/-1.8 kJ REF=Ruscic ATcT D 2013 {HF298=312.44+/-8. kJ
CH3N- ATcT D 20 T 3/14C 1.H 3.N 1.E 1.G 298.150 6000.000 B 29.04181 1
4.36844397E+00 8.15259895E-03-3.04035171E-06 5.02953526E-10-3.06156456E-14 2
3.49746062E+04-9.37367829E-01 3.31490301E+00-4.24511541E-04 2.71181227E-05 3
-3.08810381E-08 1.08255530E-11 3.59386418E+04 7.58539699E+00 3.70917829E+04 4
35430-17-2
HCNH2 Aminomethylene SIGMA=1 STATWT=3 IA=0.3748 IB=2.9137 IC=3.0035
+/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=91.216+/-2. kcal REF=Burcat G3B3}
HCNH2 Aminomethy T10/14C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04126 1
4.54680646E+00 6.96592228E-03-2.37421534E-06 3.69517914E-10-2.15500613E-14 2
2.68748188E+04 5.55535719E-01 3.06782583E+00 5.75752723E-03 1.28818558E-05 3
-2.16395507E-08 9.41882310E-12 2.74868324E+04 9.32859437E+00 2.87329019E+04 4
89302-94-3
CHNH2+ cation HCNH2+ SIGMA=1 STATWT=2 IA=0.3395 IB=2.4801 IC=2.8196
Nu=3458,3354,3219,1747,1581,1190,963,892,858.5 REF=Burcat G3B3 HF298=1039.34
+/-2.47 kJ REF=ATcT C 2011 {HF298=1038.27+/-8. kJ REF=Burcat G3B3 thermal
electron convent} Max Lst Sq Error Cp @ 6000 K 0.45%.
CHNH2+ cation T 2/12C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1
3.81827621E+00 7.67777853E-03-2.64424673E-06 4.14613087E-10-2.43107287E-14 2
1.23316871E+05 3.58951892E+00 2.11181871E+00 9.07862513E-03 3.40360875E-06 3
-9.61576611E-09 4.26382389E-12 1.23956921E+05 1.32239614E+01 1.25003157E+05 4
207914-86-1
CHNH2- HCNH2- anion SIGMA=1 STATWT=2 IA+0.48365 IB=3.1066 IC=3.4321
Nu=3343,2995,2508,1626,1370.5,984,933,739.5,512 REF=Burcat G3B3 HF=343.96
electron conv.} Max Lst Sq Error Cp @ 1300 K 0.48%.
CHNH2- anion H T 2/12C 1.H 3.N 1.E 1.G 298.150 6000.000 B 29.04181 1
4.73120323E+00 7.21957823E-03-2.56065505E-06 4.09744908E-10-2.43745879E-14 2
3.93938508E+04-8.34349421E-01 1.82020293E+00 1.53201367E-02-1.11919545E-05 3
4.57191321E-09-7.44801581E-13 4.02352150E+04 1.42819369E+01 4.13686435E+04 4
865-40-7
CH3NO NITROSOMETHYL or METHYL-NITROSYL SIGMA=1 IA=1.3833 IB=7.3433 IC=8.2040
IR=0.3863 ROSYM=3 V(3)=412.7cm-1 NU=3158,3123,3044,1681,1481,1479,1392,1165,
977,846,576 HF298=16.912+/-2. kcal REF=Burcat G3B3 {HF298=18.882+/-1.74 kcal
REF=C.Melius BAC/MP4 Database C47Y} Max Lst Sq Error Cp @ 6000 K 0.53%
CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1
5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2
6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3
-5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03 4
75-12-7
CH3NO FORMAMIDE O=CH-NH2 SIGMA=1 STATWT=1 IA=1.1440 IB= 7.4419 IC=8.5859
Ir(NH2)=0.21065 ROSYM=2 V(3)=7998.3 cm-1 NU=3717,3585,2964,1839,1639,1437,
1282,1061,1045.5,653,565 HF298=-45.325 +/-2 kcal REF=Burcat G3B3 calc
{HF298=-46.669+/-2.5 kcal REF=C.Melius BAC/MP4 Database C47X} Max Lst Sq Error
Cp @ 200 K 0.47%
CH3NO O=CH-N T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1
4.93694660E+00 9.60834089E-03-3.32934933E-06 5.16597902E-10-2.99203362E-14 2
-2.50910273E+04-2.00078185E+00 3.17952470E+00 1.94589990E-03 3.43329627E-05 3
-4.64825836E-08 1.87268120E-11-2.40580400E+04 9.94755425E+00-2.28032632E+04 4
75-17-2
CH3NO FORMALDEHYDE-OXIME CH2=N-OH SIGMA=2 STATWT=1 A0=2.258 B0=0.396
C0=0.336 Ir(OH)=0.12676 ROSYM=1 V(3)=8897. cm-1 NU=3650,3110,2973,1647,1410,
1318,1166,893,530,953,774,400 REF= M.E. JACOX JPCRD 19,(1990),1485
HF298=4.457+/-2 kJ REF=Burcat G3B3 {HF298=~7. KCAL REF=NIST 1991} Max Lst Sq
Error Cp @ 200 K 0.63%
CH3NO C2H=NO T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1
5.40780793E+00 9.29481848E-03-3.23170571E-06 5.03361535E-10-2.92822227E-14 2
-2.50712094E+02-4.08209598E+00 3.28750104E+00 7.43413036E-06 4.28079351E-05 3
-5.73648353E-08 2.32069650E-11 9.86539786E+02 1.03123662E+01 2.24283668E+03 4
136597-55-2
CH3NO FORMIMIDIC-ACID HN-CH-OH SIGMA=1 IA=1.0679 IB=7.5949 IC=8.6628
Ir(OH)=0.11946 ROSYM=1 V(3)=8897. cm-1 NU=3775,3503,3039,1787,1454,1349,1212,
1072,1043,832,619 HF298=-29.048+/-2. kcal REF=Burcat G3B3 {HF298=-35.477+/-2.6
kcal REF=C.Melius BAC/MP4 Database C47} Max Lst Sq Error Cp @ 200 K 0.66%
CH3NO HO-CH=NH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1
4.88682876E+00 9.57061414E-03-3.29000688E-06 5.08597496E-10-2.94287376E-14 2
-1.69618244E+04-6.76591052E-01 3.91450214E+00-6.51691108E-03 5.74061920E-05 3
-7.10040465E-08 2.78468682E-11-1.58748999E+04 8.64790286E+00-1.46174377E+04 4
463-62-7
CH3NO CH2-NH=O SIGMA=1 IA=1.0784185 IB=6.89888 IC=7.977299 IR=0.2474
V(3)=13234. cm-1 ROSYM=2 NU=3283,3130,3020,1663,1406,1382,1244,1030,1028,888,
715 HF298=15.875+/-2. kcal REF=Burcat G3B3 {HF298=14.109+/-2.73 kcal
REF=C.Melius BAC/MP4 Database D45} Max Lst Sq Error Cp @ 200 K 0.68%.
CH3NO CH2=NH=O T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1
5.02216294E+00 9.50697383E-03-3.29468603E-06 5.17880246E-10-3.05289349E-14 2
5.57607499E+03-2.23025965E+00 3.68464416E+00-4.78609879E-03 5.33378177E-05 3
-6.68448101E-08 2.63302491E-11 6.75114582E+03 8.84984915E+00 7.98856457E+03 4
75-52-5
CH3NO2 Nitro-Methane STATWT =1 SIGMA = 3 IA = 6.45024 IB = 8.24944
IC = 14.181 I(red)=0.47695 V(2) = 0.0 kcal/mole ROSYM =2 NU= 598,639,666,
928,1083,1157,1380,1400,1440,1481,1561,2484,2767,2962. REF=McKean & Watt J. Mol
Struct. 61(1976),164 HF(298)= -19.3 kcal/mole REF=Knobel, Mirishnichenko
& Lebedev, Bull.Acad Sci USSR Div. Chem Sci 1971,425 {HF298=18.54 kcal
REF=Burcat G3B3 calc 2007} Max Lst Sq Error Cp @ 1300 K 0.56%
CH3NO2 T01/00C 1.H 3.N 1.O 2.G 200.000 6000.000 B 61.04036 1
6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2
-1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3
-5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03 4
34538-58-4
CH3NO2- NitroMethane anion SIGMA=3 STATWT=2 IA=7.7625 IB=7.8886 IC=14.8817
Ir(CH3)=0.475695 ROSYM=2 V(3)=953. cm-1 (Adams JCP 130(7),2009,074307)
Nu=3087,3037,2906,1510,1497,1404,1309,1232,1114,1061,860,573,437,412,[237 torss]
HF298=-98.479+/-8. kJ REF=Burcat G3B3 {HF298=-97.12+/-0.75 kJ Thermal electron
REF=Adams et al JCP 130(7),(2009),074307 The value does not appear in the paper}
CH3NO2- anion T06/15C 1.H 3.N 1.O 2.G 298.150 6000.000 B 61.04061 1
7.80690935E+00 9.61737200E-03-3.47993627E-06 5.64535676E-10-3.39109464E-14 2
-1.51234625E+04-1.47860156E+01 2.19215322E+00 2.26664603E-02-1.14228563E-05 3
-1.11872329E-09 2.15793590E-12-1.34031651E+04 1.49348420E+01-1.18442338E+04 4
624-91-9
CH3NO2 Methyl-Nitrite CH3ONO SIGMA=1 STATWT=1 IA=3.8980 IB=10.8775
IC=14.25354 Ir(CH3)=0.50617 ROSYM=3 [V(3)=811. cm-1 as in CH3ONO2]
Ir(NO)=1.8102 ROSYM=1 [V(3)=412.7 cm-1 as in CH3NO] Nu=3004,2979,2905,1748,
1469,1462,1440,1194,1148,1094,903,788,355 REF=Melius D30G 1987 HF298=-65.44+/-1
kJ REF=Ray & Gershon JPC 66,(1962),1750 {HF300=-15.31 kcal REF=Melius D30G
HF298=16.194+/-2 kcal REF=Burcat G3B3 calc 2007} HF298(liq)=-67.15+/-1 kJ
REF=Webbook Max Lst Sq Error Cp @ 1300 K 0.54%.
CH3ONO A 5/05C 1.H 3.O 2.N 1.G 200.000 6000.000 B 61.04006 1
6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2
-1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3
-4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4
598-58-3
CH3ONO2 Methyl-Nitrate SYMNO = 1 STATWT = 1 IA = 6.67244 IB = 17.20275
IC = 23.3497 Ir (NO2) = 5.96 ROSYM = 2 V(2) = 9.1 kcal/mole
Ir (CH3) = 0.53436 ROSYM = 3 V(3) = 2.32 kcal/mole NU=3008,2940,2907,1672,
1468,1435,1434,1287,1176,1136,1017,854,759,657,578,340. REF =Brand & Cawthon
JACS 77,(1955),319. HF298=-29.16 kcal REF = Roy & Ogg J. Phys. Chem. 63(1959),
1522. Max Lst Sq Error Cp @ 1300 K 0.66%
CH3ONO2 T05/98C 1.H 3.N 1.O 3.G 200.000 6000.000 B 77.03976 1
9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2
-1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3
-3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4
64287-49-6
CH3N2 METHYL DIAZINE RADICAL CH3N=N* STATWT=2 SIGMA=1 IA=1.1583 IB=7.5470
IC=8.1760 Ir=0.4371 ROSYM=3 V(3)=4190 cm-1 Nu=3171,3170,3069,1907,1502,
1499,1406,1101,1053,752,459 HF298=56.457 kcal REF=Burcat G3B3 calc
{HF298=59.20+/-3. kcal REF=C. MELIUS DATABASE BACMP4 #840 A67F; HF298=56.88 kcal
REF= G2 Catoire & Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp
@ 6000 K 0.67%
CH3N2* CH3-N=N T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1
5.03058624E+00 1.01655807E-02-3.80821408E-06 6.28676801E-10-3.81266093E-14 2
2.60782020E+04-1.37768696E+00 3.03556733E+00 7.89116568E-03 1.45352429E-05 3
-2.24777249E-08 8.99425199E-12 2.70660675E+04 1.09501412E+01 2.84101033E+04 4
150466-52-7 and 150466-53-8

CH3N2 Metylenyl Diazine Radical *CH2-N=NH SIGMA=1 STATWT=2 IA=0.8845
IB=7.3567 IC=8.0707 Ir=0.2669 ROSYM=1 V(3)=13200. cm-1 as in CH2-NH=O
Nu=3356,3245,3116,1670,1513,1296,1179,1133,917,785,457 HF298=79.46 kcal
REF=Burcat G3B3 calc. {HF298=56.88 kcal REF= G2 Catoire & Swihart J Prop. Power
18,(2002),1242 Max Lst Sq Error Cp @ 6000 K 0.60%.
CH3N2 C*H2-N=NH T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1
5.47076557E+00 9.11107856E-03-3.16313360E-06 4.99187144E-10-2.95473954E-14 2
3.74667047E+04-3.19073080E+00 3.57029082E+00-1.48090274E-03 4.52661907E-05 3
-5.91771671E-08 2.37099386E-11 3.86912534E+04 1.02718494E+01 3.99840866E+04 4
133473-39-9
CH3N2 Diaziridine C Radical, cyclo(-CH*-NH-NH-) SIGMA=2 STATWT=2 IA=2.8583
IB=3.4835 IC=5.6503 Nu=3427,3390,3147,1396,1298,1259,1184,1126,1026,883,855,
726 HF298=110.243 kcal REF=Burcat G3B3 calc {HF298=115.88 kcal REF= G2 Catoire
& Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%***
CH3N2 cy(-CH*N=NH-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1
5.79824622E+00 8.80092440E-03-3.10083839E-06 4.94272222E-10-2.93339088E-14 2
5.28073965E+04-7.13284995E+00 3.50921161E+00-5.28961666E-03 6.24243976E-05 3
-8.21226813E-08 3.34419593E-11 5.42599360E+04 9.17832525E+00 5.54761149E+04 4
127843-62-3
CH3N2 Diaziridine N Radical Cyclo(-CH2-NH-N*-) SIGMA=1 STATWT=2 IA=2.8352
IB=3.4685 IC=5.5084 Nu=3412,3199,3108,1546,1325,1230,1130,1094,1018,974,891,
765 HF298=91.577 kcal REF=Burcat G3B3 calc {HF298=91.33 kcal REF= G2 Catoire
& Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%***
CH3N2 cy(-CH2N=N*-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1
5.59949415E+00 9.08271346E-03-3.22556425E-06 5.16866720E-10-3.07864028E-14 2
4.34523971E+04-5.46725075E+00 3.70718416E+00-7.26980438E-03 6.66436262E-05 3
-8.56627554E-08 3.45244731E-11 4.48650895E+04 9.11001203E+00 4.60830726E+04 4
N/A
CH3N2O3 radical H2C(OH)-N*NO2 SIGMA=1 STATWT=2 IA=11.8164 IB=28.3471
IC=32.4371 Ir(NO2)=4.93279 ROSYM=2 V(3)=811. cm-1 Ir(OH)=0.18219 ROSYM=1
V(3)=323.2 V(6)=-0.521 (like methanol) Nu=3701,3091,2967,1626,1486,1425,1383,
1332,1231,1136,979,945,856,824,619,543,499,446,244 HF298=9.731 kcal REF=Burcat
G3B3 calc {HF298= REF=Pitz & Westbrook Proc. Comb. Inst. 32(2),2007,2343}
CH3N2O3 radical T05/08C 1.H 3.N 2.O 3.G 200.000 6000.000 B 91.04620 1
1.13243880E+01 1.14430074E-02-4.20915815E-06 6.87754980E-10-4.14592075E-14 2
2.17509602E+02-2.83865692E+01 3.53461364E+00 2.40085676E-02 5.84815889E-06 3
-2.79983722E-08 1.38115652E-11 2.77299182E+03 1.39278536E+01 4.89680137E+03 4
624-90-8
CH3N3 MethylAzid CH3-N=NN SIGMA=1 STATWT=1 IA=1.8392 IB=15.8708 IC=17.1758
Ir=0.50969 ROSYM=3 (V(3)=685 cm-1 est from East & Radom JCP 106,(1997),6655)
Nu=3174,3098,3038,2265,1523,1521,1475,1349,1158,1120,926,665,573,247
HF298=297.29 kJ HF0=309.93 kJ REF=Burcat G3B3 calc {G2 HF298=71.0 kcal
REF=Rogers & McLaferty JCP 103(18),(1995),8302} Max Lst Sq Error Cp @ 1300 K
0.54%.
CH3N3 MethylAzyd A11/04C 1.H 3.N 3. 0.G 200.000 6000.000 B 57.05474 1
6.41280183E+00 1.07448898E-02-3.85726225E-06 6.22339742E-10-3.72381596E-14 2
3.29519708E+04-6.94516757E+00 4.37960260E+00 7.61069318E-03 1.69547382E-05 3
-2.46175363E-08 9.55803332E-12 3.40058496E+04 5.84234573E+00 3.57555570E+04 4
25346-05-8
CH3N3O4 MethylDinitramine CH3-N(NO2)2 SIGMA=2 STATWT=1 IA=24.1959
IB=42.1294 IC=60.9276 Ir(CH3)=0.51926 ROSYM=3 V(3)=1253 cm-1 [Ir(NO2)=5.96
ROSYM=2 V(3)=270. cm-1]x2 Nu=3218,3183,3091,1757,1707,1516,1512,1469,1373,
1307,1189,1182.5,1114,864,831,776,746,715,607,451,414,380,271,243
HF298=95.793+/-8. kJ REF=Burcat G3B3 {HF298=43.1+/-6.3 kJ REF=Korsunskii et al
Bull Acad Sci USSR Div Chem Sci (1989),710; also Keshavarz et al. Indian J Mater.
Sci 13,(2006),542; HF298=53.5+/-0.8 kJ REF=Miroshnichenko et al Dokl Akad Nauk
SSSR 295,(1987),419} Max Lst Sq Error Cp @ 6000 K 0.53%.
CH3N3O4 CH3N(NO2)2T 4/13C 1.H 3.N 3.O 4.G 200.000 6000.000 B 121.05234 1
1.46090549E+01 1.37699280E-02-5.21914949E-06 8.68670677E-10-5.30055179E-14 2
5.46679975E+03-4.44152029E+01 4.52556281E+00 2.87064867E-02 1.12708477E-05 3
-3.93570431E-08 1.88296445E-11 8.86524524E+03 1.07454445E+01 1.15211456E+04 4
2143-68-2
CH3O METHOXY RADICAL SYMNO=3. A0=5.2 B0=C0=0.93 T0 STATWT=3 NU=2840,1417,
1047,2774(2),1465,1210,914,653 T0=61.97 STATWT=1 Specific calculations perfo-
rmed and the polynomials were calculated from tabular values obtained.
HF298=21.0+/-2.1 kJ HF0=28.4 +/-2.1 kJ REF=Ruscic et al IUPAC Group JPCRD
2003 {HF298=21.85+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.93%.
CH3O METHOXY RA IU1/03C 1.H 3.O 1. 0.G 200.000 6000.000 A 31.03392 1
4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2
3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3
-4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4
N/A
CH3O+ Methoxy Radical cation triplet SIGMA=3 STATWT=3 IA=0.5682 IB=IC=2.8010
Nu=2760(2),2739,1277,1235,1171.5(2),880(2) HF298=1061.18+/-0.7 kJ REF=Ruscic
ATcT C (2011) {HF298=1056.9+/-8 kJ REF=Ruscic G3B3 thermal electron} Max Lst
Sq Error Cp @ 1300 K 0.62%.
CH3O+ Cation A 5/15C 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1
4.42637760E+00 7.77567263E-03-2.82644623E-06 4.59744547E-10-2.76616153E-14 2
1.25600147E+05-5.28276616E-01 1.89060849E+00 9.21396074E-03 7.00381469E-06 3
-1.42105284E-08 5.90983138E-12 1.26620088E+05 1.40404950E+01 1.27629890E+05 4
3315-60-4
CH3O- Methoxy anion SIGMA=3 STATWT=1 IA=0.5323 IB=IC=2.9705 NU=2469,2252(2),
1608,1459.7(2),1270,1232(2) REF=Burcat G3B3 HF298=-136.44+/-0.36 kJ
REF=ATcT C (2011) {HF298=-129.83+/-8. kJ REF=Burcat G3B3 calc} Thermal
Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.90%
CH3O- anion HF2 T06/11C 1.H 3.O 1.E 1.G 298.150 6000.000 B 31.03447 1
3.40144981E+00 9.12622559E-03-3.41679463E-06 5.66620296E-10-3.45478234E-14 2
-1.82965919E+04 3.50228678E+00 5.03950779E+00-1.45819690E-02 5.66786485E-05 3
-5.63274226E-08 1.88341886E-11-1.76626034E+04 9.49530742E-02-1.64098666E+04 4
2597-43-5
H3CO HYDROXYMETHYLENE RAD (CH2OH) STATWT=2. SIGMA=1. IA=.4274 IB=2.789
IC=3.2164 NU=3650,3169,3071,1459,1334,1176,1048,420,234 HF298=-17.0+/-0.7
kJ. HF0=-10.7+/-0.7 Polynomials calculated from original Tables of Johnson &
Hudgens JPC 100 (1996),19874 extrapolated to 6000 K REF=Ruscic et al JPCRD
2003 IUPAC Group {HF298=-16.1+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @
200 & 6000 K 0.38%
CH2OH RADICAL IU2/03C 1.H 3.O 1. 0.G 200.000 6000.000 B 31.03392 1
5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2
-4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3
-3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4
18682-95-6
CH2OH+ Hydroxymethylene Ion From original tables of Johnson JPC 100,(1996),
19874 extrapolated from 2000 K using Wilhoit's polynomials. HF298=716.+/-0.3 kJ
REF=ATcT A {HF298=716.4+/-1.8 kJ REF= Johnson, ibid} Thermal Electron
CH2OH+ ATcT/AC 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1
3.15788623E+00 8.47226665E-03-2.90024459E-06 4.52234730E-10-2.64240920E-14 2
8.46086423E+04 6.46292180E+00 3.54817212E+00-2.88791348E-03 2.98391223E-05 3
-3.33577513E-08 1.20140893E-11 8.50297180E+04 7.01728608E+00 8.61626241E+04 4
55830-71-2
CH2OH- Hydroxymethylide SIGMA=1 STATWT=1 IA=0.514 IB=3.5503 IC=3.5661
Nu=3767,2661,2647,1488,1272,1203,1019,743,310 REF=Burcat G3B3 HF298=-3.0+/-1.8
kJ REF=Ruscic ATcT D 2013 {HF298=-3.9+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.46%
CH2OH- HYDROXYME T05/15C 1.H 3.O 1.E 1.G 298.150 6000.000 B 31.03447 1
4.85289756E+00 7.01915584E-03-2.47032616E-06 3.93423247E-10-2.33324485E-14 2
-2.37174958E+03-1.63606848E+00 2.90187078E+00 8.98949037E-03 2.46165306E-06 3
-8.14102547E-09 3.55982930E-12-1.63290331E+03 9.35384875E+00-3.60815009E+02 4
N/A
CHOH2+ Oxonium Methylidene SIGMA=1 STATWT=1 IA=0.4111 IB=2.8751 IC=3.2862
Nu=3545,3336,3029,1688,1438,989,933,902,577 HF298=1042.05+/-8. kJ (thermal
electron) REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.41%.
CHOH2+ Oxonium T 5/15C 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1
4.39380166E+00 7.16728474E-03-2.46127134E-06 3.85124272E-10-2.25476964E-14 2
1.23503552E+05 3.25046236E-01 1.69308260E+00 1.45930724E-02-9.09655507E-06 3
1.76040858E-09 5.12383125E-13 1.24252331E+05 1.42806460E+01 1.25329093E+05 4
759458-50-9
CH3OS Methanol mercapto Radical HOCH2S* SIGMA=1 STATWT=2 IA=2.0413
IB=15.0881 IC=16.4662 Nu=3736,3096,2951,1472,1400,1310.5,1174,1082,760,663,
395,302 HF298=-8.09+/-2. kcal REF=Burcat G3B3 {HF298=7.88 kcal REF=Green RMG
CH3OS HOCH2S* T04/14C 1.H 3.S 1.O 1.G 200.000 6000.000 B 63.09992 1
6.51960038E+00 8.12010557E-03-2.84704209E-06 4.52297566E-10-2.67789980E-14 2
-6.76144575E+03-7.14895186E+00 3.09709259E+00 1.11570316E-02 1.04503250E-05 3
-2.28500775E-08 1.03638107E-11-5.54238085E+03 1.19770958E+01-4.07102283E+03 4
2143-58-0
CH3O2 METHYLPEROXIDE RAD (CH3OO) SIGMA=3 STATWT=2 IA= 1.6120 IB= 7.4226
IC=8.4941 NU=3380,3167,3075,1511,1500,1462,1228,1169,1140,929,493,137.8
HF298=2.854+/-2. kcal REF=Burcat G3B3 {HF298=12.055+/-0.9 kJ REF=ATcT C 2011;
HF298-9.0+/-5.1 kJ REF=Janoscheck IUPAC Sheets JPC 102,(1998) 1770.} MAX LST
SQ ERROR Cp @ 6000 K 0.50 %
CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 B 47.03332 1
5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2
-1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3
-5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4
86475-50-5
CH3OO+ Methyl Peroxide cation STATWT=1 SIGMA=1 IA=1.3650 IB=7.5751 IC=8.4047
Nu=3236,3079,3007,1564,1441,1377,1346,1179,1013,692,527,205 HF298=108.7+/-2.27
kJ REF=ATcT C 2011 {HF298=242.586+/-2. kcal REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.53%.
CH3OO+ cation T06/11C 1.H 3.O 2.E -1.G 298.150 6000.000 B 47.03277 1
5.73344207E+00 9.05951915E-03-3.23725939E-06 5.20739618E-10-3.10951048E-14 2
1.18813031E+05-4.93293680E+00 3.00657976E+00 1.02233566E-02 8.70246364E-06 3
-1.68171720E-08 6.93011831E-12 1.19920302E+05 1.08088623E+01 1.21318033E+05 4
35683-44-4
CH3OO- Methyl Peroxide anion STATWT=1 SIGMA=1 IA=1.8894 IB=7.3678 IC=8.7285
Nu=2868,2840,2836,1544,1459.5,1456,1230,1189,1104,820,420,302.5 REF=Burcat G3B3
HF298=-106.6+/-1. kJ REF=ATcT C 2011 {HF298=-24.216+/-2. kcal REF=Burcat G3B3}
CH3OO- anion H T08/11C 1.H 3.O 2.E 1.G 298.150 6000.000 B 47.03387 1
5.64681082E+00 9.39224656E-03-3.41587013E-06 5.55907500E-10-3.34624853E-14 2
-1.53638300E+04-4.73433515E+00 3.22140512E+00 7.87500322E-03 1.41826132E-05 3
-2.13720733E-08 8.23868406E-12-1.42183979E+04 9.97906590E+00-1.28209600E+04 4
61183-53-7
CH2=PH MethylenePhosphine SIGMA=1 STATWT=1 IA=0.6059 IB=5.1501 IC=5.756
Nu=3245,3157,2348,1483.5,1051.5,1001,922,865,755 HF298=28.317+/-2 kcal
REF=Burcat G3B3 (vib also CCCBDB.NIST.GOV) {HF298=117.2 kJ REF=Dorofeeva &
Moiseeva G3X/B3LYP/6-311+G(3df,2p) JPC A 110(28),(2006),8925} Max Lst Sq Error
Cp @ 200 K 0.70%.
CH2PH Methylene T 6/16C 1.H 3.P 1. 0.G 200.000 6000.000 B 46.00828 1
4.99279315E+00 7.00797932E-03-2.49033909E-06 3.99065375E-10-2.37651583E-14 2
1.21144048E+04-2.06975316E+00 2.95345933E+00 2.82871278E-03 2.69116626E-05 3
-3.95281047E-08 1.67200036E-11 1.30757434E+04 1.06188460E+01 1.42495863E+04 4
7175-75-9
CH3S RADICAL SIGMA=3 STATWT=2 A=5.6800 B=C=0.44958 NU=2960,2706(2),1496(2),
1313,727,586(2) T0=26397 REF=NIST Webbook 2000 HF298=29.78 kcal
REF=Nicovich et al. J. Chem. Phys. 96,(1992),2518 {HF298=29.032+/-2. kcal
REF=Burcat G3B3 2008} Max Lst Sq. Erroe Cp @ 1300 0.57%.
CH3S IU3/03H 3.C 1.S 1. 0.G 200.000 6000.000 B 47.10052 1
4.62809340E+00 7.50242892E-03-2.70631691E-06 4.37671177E-10-2.61526827E-14 2
1.30328459E+04 4.15868210E-02 2.56437070E+00 1.15796385E-02-4.50119584E-06 3
-5.02342418E-10 6.95252997E-13 1.37469790E+04 1.12504946E+01 1.49857923E+04 4
29245-72-5
CH3S2 Dithiomethyl CH3SS* SIGMA=1 STATWT=2 IA=4.3880 IB=18.5278
IC=22.3794 Ir=0.52227 ROSYM=3 V(3)=1200. cm-1 Nu=3177,3165,3071,1496,1486,
1373,987,956,675,581,248 HF298=19.121+/-2 kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 6000 K 0.38%.
CH3SS radical T09/09C 1.H 3.S 2. 0.G 200.000 6000.000 B 79.16652 1
7.07608516E+00 7.21532242E-03-2.52600259E-06 4.00583395E-10-2.36782282E-14 2
6.90748465E+03-7.98625794E+00 3.00868897E+00 1.80541135E-02-9.84779009E-06 3
-2.12495369E-09 3.05225150E-12 8.01227948E+03 1.30052855E+01 9.62200587E+03 4
74-82-8
CH4 METHANE Same as the Anharmonic but calculated Using the RRHO method rather
than the NRRAO2. Max Lst Sq Error Cp @ 6000. K 0.62%.
CH4 RRHO g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 B 16.04246 1
1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2
-1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3
-4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00-8.97226656E+03 4
74-82-8
CH4 METHANE STATWT=1. SIGMA=12. IA=IB=IC=0.52410356 NU=2916.7,1533.295(2),
3019.491(3),1310.756(3) X11=-26 X12=-3 X13=-75 X14=-4 X22=-.4,X23=-9 X24=-20
X33=-17 X34=-17 X44=-11 ALFA1=.01 ALFA2=-.09 ALFA3=.04 ALFA4=.07 D0=1.10864E-4
HF298=-74.6+/-0.3 KJ HF0=66.63 kJ REF=TSIV 91 {HF298=-74.554+/-0.60 kJ REF=ATcT
C} MAX LST SQ ERROR CP @ 1300 K 0.54%.
CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 B 16.04246 1
1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2
-1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3
-4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4
20741-88-2
CH4+ Methane Cation SIGMA=12 STATWT=2 IA=IB=0.4723 IC=0.7474 Nu=2877(2),
2817,2706,1506,1312,1089,580(2) REF=Burcat G3B3 HF298=1150.0+/-0.26 kJ
REF=ATcT C (2011). {HF298=1155.156+/-8. kJ REF=Burcat G3B3} Thermal Electron
CH4+ Cation T 6/09C 1.H 4.E -1. 0.G 298.150 6000.000 B 16.04191 1
3.56972088E+00 8.22825336E-03-2.91309501E-06 4.65241364E-10-2.76281274E-14 2
1.36771324E+05 6.84967534E-01 2.57082294E+00 1.12865011E-02-8.25312305E-06 3
5.64491257E-09-1.92662105E-12 1.37105988E+05 5.94506759E+00 1.38311458E+05 4
20741-88-2
CH4- Methane anion SIGMA=12 STATWT=2 IA=0.6006 IB=0.6007 IC=0.6008
Nu=2238,2025,2022.5(2),1319(2),796.6(3) REF=Burcat G3B3 HF298=-3.09+/-4 kJ
REF=ATcT C 2011 {HF298=-0.338+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp
@ 1300 K 0.77%.
CH4- T 7/11C 1.H 4.E 1. 0.G 298.150 6000.000 B 16.04301 1
4.85058158E+00 7.81453732E-03-2.94108973E-06 4.89402376E-10-2.99098507E-14 2
-2.63237080E+03-7.34836064E+00 2.78247043E+00 5.19716160E-03 1.40783003E-05 3
-1.82787672E-08 6.40435660E-12-1.52351268E+03 5.69281574E+00-3.71639459E+02 4
49784-84-1
CH4N CH3NH* METHYL AMINO RADICAL STATWT=2 SIGMA=3 IA=0.6773 IB=3.3185
IC=3.4758 NU=3345,3115,3003,2966,1515,1510,1424.5,1363,1053,1019,965,294
HF298=178.556+/-8. kJ REF=Burcat G3B3 {HF298=177.076+/-0.87 kJ REF=ATcT C 2011
HF298=177.2 kJ REF=Marochkin & Dorofeeva Comp. & Theor Chem 991,(2012),181;
HF298=187.6+/-4.77 KJ REF=C. MELIUS DATABASE BACMP4 #999 N38X} Max Lst Sq
Error Cp @ 6000 K 0.54%
CH3NH radical T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 B 30.04920 1
4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14 2
1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05 3
-5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04 4
49784-84-1
CH3NH+ Methyl Amino Radical cation HF298=1131.42+/-2.42 kJ REF=ATcT C 2011
5444-39-4
CH3NH- Methyl Amino Radical anion SIGMA=1 STATWT=1 IA=0.6757 IB=3.3231
IC=3.4735 Nu=3156,2825,2437,2246,1546,1500.6,1445.5,1383,1137,1080,1042,456
REF=Burcat G3B3} Max Lst Sq Error Cp @ 0.76%.
CH3NH- radical a T08/11C 1.H 4.N 1.E 1.G 298.150 6000.000 B 30.04975 1
4.01181571E+00 1.09473733E-02-3.99801469E-06 6.52418696E-10-3.93451263E-14 2
1.33276523E+04 1.25604085E+00 3.64049912E+00-1.72479797E-03 3.46642754E-05 3
-3.83505873E-08 1.33448586E-11 1.42215353E+04 6.81698223E+00 1.54670570E+04 4
10507-29-6
CH4N *CH2-NH2 MethenyAmine AminoMethyl Radical SIGMA=1 STATWT=2 Ia=0.6773
Ib=3.3185 Ic=3.4758 Nu=3608,3508,3225,3150,1688,1497,1347,1226,958,794,688,
455 HF298=148.743+/-1. kJ REF=ATcT C 2011 {HF298=152.059+/-8 kJ REF=Burcat
G3B3; HF298=153.49 kJ HF0=164.618 kJ REF= Janoschek & Rossi Int. J. Chem
Kinet 36, 2004, p.} Max Lst Sq Error Cp @ 6000 K 0.42%.
*CH2NH2 T 8/11C 1.H 4.N 1. 0.G 200.000 6000.000 B 30.04920 1
4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2
1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3
-2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04 4
488821-23-4
*CH2NH2+ Methenyl Amino Radical cation SIGMA=1 STATWT=1 IA=0.5506 IB=2.6892
IC=3.2398 Nu=3574,3479,3300,3183,1786,1610,1465.5,1355.5,1165,1075,971,934.5
REF=Burcat G3B3 HF298=758.317+/-1.75 kJ REF=ATcT C 2011 Max Lst Sq Error Cp
@ 6000 K 0.52%.
*CH2NH2+ T 8/11C 1.H 4.N 1.E -1.G 298.150 6000.000 B 30.04865 1
3.16670406E+00 1.07550878E-02-3.71135174E-06 5.82854149E-10-3.42180616E-14 2
8.94879041E+04 5.89355761E+00 2.74075400E+00 1.42261416E-03 2.78967219E-05 3
-3.39021680E-08 1.26011542E-11 9.01382475E+04 1.07005176E+01 9.12040517E+04 4
74215-21-7
*CH2NH2- Aminomethyl Radical anion SIGMA=1 STATWT=1 IA=0.6916 IB=3.7320
IC=3.9457 Nu=3356,3267,2676,2645,1671,1468,1353,1224,979,953.5,752,173
REF=Burcat G3B3 HF298=194.92+/-2.8 kJ REF=Ruscic ATcT D 2013 Thermal electron
{HF298=208.8+/-8. kJ REF=Burcat G3B3 Thermal electron} Max Lst Sq Error Cp @
1300 K 0.56%.
*CH2NH2- anion T 3/16C 1.H 4.N 1.E 1.G 298.150 6000.000 B 30.04975 1
4.50756422E+00 1.00265718E-02-3.55440561E-06 5.68553962E-10-3.38127725E-14 2
2.13509684E+04 1.15391569E-01 3.10657557E+00 7.44724340E-03 1.15736992E-05 3
-1.71555604E-08 6.54251380E-12 2.21146829E+04 9.07231074E+00 2.34433538E+04 4
77269-36-4 or 155835-45-3
CH4N2 AminoMethen-Imine NH=CH-NH2 SIGMA=1 STATWT=1 IA=1.2688 IB=7.8067
IC=9.0133 Ir(NH2)=0.2934 ROSYM=2 V(3)=2500. cm-1 Nu=3673,3555,3490,3056,
1759,1651,1435,1351,1125,1107,1052,811,611,555,[415 internal rotation]
HF298=11.893+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error cp @ 6000 K 0.47%
CH4N2 NH=CH-NH2 T02/16C 1.H 4.N 2. 0.G 200.000 6000.000 B 44.05594 1
6.50776248E+00 1.03026460E-02-3.62249064E-06 5.76835929E-10-3.42163138E-14 2
3.03610663E+03-1.02336608E+01 2.52724215E+00 9.93994949E-03 2.39538596E-05 3
-3.93376729E-08 1.66471592E-11 4.64821060E+03 1.29718134E+01 5.98525902E+03 4
41977-52-0 or 41977-53-1 or 76612-78-7

CH4N2 Diaziridine-trans Cy(-H2C-NH-NH-) SIGMA=2 STATWT=1 IA=3.5188
IB=3.5460 IC=5.9552 Nu=3440,3432,3198,3116,1562,1428,1350,1260,1228,1216,1153,
989,973,892,776.5 HF298=57.24 kcal REF=G3B3 calc REF=Burcat G3B3 calc
{HF298=60.67 kcal cis-G2 REF=Catoire & Swithart J. Prop. & Power 18,(2002),1242;
HF298=58.12 kcal trans-G3 HF298=56.1 kcal trans-G2 REF=Gessner & Ball THEOCHEM,
730,(2005),95} Max Lst Sq Error Cp @ 200 K ***1.15%***
CH4N2 cyc(-CH2-N T01/07C 1.H 4.N 2. 0.G 200.000 6000.000 B 44.05594 1
5.16688109E+00 1.19659661E-02-4.22259088E-06 6.73714737E-10-4.00071972E-14 2
2.60910645E+04-5.20599374E+00 4.31065208E+00-1.41445694E-02 9.03613959E-05 3
-1.10332632E-07 4.33491173E-11 2.75483275E+04 5.68200327E+00 2.88056316E+04 4
57-13-6
CH4N2O Urea (NH2)2C=O SIGMA=1 STATWT=1 IA=7.5773 IB=8.1422 IC=15.5603
(Ir=0.27257 ROSYM=1 V3=1980. cm-1 from CH3NH2)x2 NU=3548,3448,3440(2),1734,
1594(2),1394,1014,1000,790,618,600,578,542,410 HF298=-231.999 kJ HF0=-215.617
kJ REF=Burcat G3B3 {HF298=-235.5 kJ REF=Dorofeeva & Tolmach Thermochim. Acta
240, (1994),47-66}. Max Lst Sq Error Cp @ 6000 K 0.34%
CH4N2O Urea (NH2 T 2/06C 1.H 4.N 2.O 1.G 200.000 6000.000 B 60.05534 1
1.03465230E+01 8.95410779E-03-3.10367689E-06 4.89573387E-10-2.88531892E-14 2
-3.20127628E+04-2.69745331E+01-2.10707501E-01 4.36948607E-02-4.60607638E-05 3
2.36547939E-08-4.42050926E-12-2.94198537E+04 2.60661959E+01-2.79028609E+04 4
556-88-7
CH4N4O2 NITROGUANIDINE (PICRITE) Solid NH2C(NH-NO2)=NH HF298=-86.6+/-2.5 kJ
REF=Krien Licht Zierath Thermochim. Acta 6,(1973),465; HF298=-97.9+/-4.2 kJ
REF=Lobanov Kamarova Izv. Vyssh Uchebn Zaved Khim. Khim Teknol 14,(1971),865;
HF298=-95. kJ REF=Agrawal High Energy Materials Wiley-VCH 2010
556-88-7
CH4N4O2 NITROGUANIDINE (PICRITE) NH2C(NH-NO2)=NH SIGMA=1 STATWT=1 IA=13.9665
IB=44.0715 IC=57.0936 Ir(NH)=0.3093 ROSYM=1 V(3)=1980 cm-1 as CH3NH2
Ir(-NHNO2)=5.428 ROSYM=1 V(3)=2000. cm-1 estim Ir(NO2)=4.7846 ROSYM=2
V(3)=2800 cm-1 as in (CH3)2N-NO2 Nu=3629,3590,3540,3525,1790,1704,1660,1467,
1378,1339,1192,1107,1063,969,892,800,787,757,631,607,575,450,401,371
HF298=89.295 kJ HF0=113.75 kJ REF=Burcat G3B3 calc { HF298=1.+/-20. kJ estim.
REF= Dorofeeva & Tolmach Thermochim. Acta 240, (1994),47-66; Hf298=44.77+/-12.5
kJ REF=Osmont Catoire et al Comb Flame 151,(2007),262}. Max Lst Sq Error
Cp @ 6000 K 0.47%
CH4N4O2 nitrogua T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 B 104.06822 1
1.58360394E+01 1.26172479E-02-4.76894454E-06 7.91211919E-10-4.81568342E-14 2
4.15021127E+03-5.38101228E+01 1.28861534E+00 4.28324736E-02-7.12054694E-06 3
-2.97722874E-08 1.71991431E-11 8.56530472E+03 2.35165059E+01 1.07396501E+04 4
N/A
CH4N4O2 NITROGUANIDINE (NH2)2C=N-NO2 SIGMA=1 STATWT=1 IA=13.7657 IB=42.1226
IC=55.7429 (Ir(NH2)=0.27642 ROSYM=1 V(3)=1980 cm-1)x2 Ir(NO2)=4.8768
ROSYM=2 V(3)=2800 cm-1 NU=3680,3670,3571,3503,1697,1665,1636,1569,1492,1307,
1307,1196,1106,1060,927,796,786,746,668,616,589,464,432,424,374 HF298=48.162 kJ
HF0=73.410 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.46%
CH4N4O2 (NH2)2CNNOT 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 B 104.06822 1
1.59837788E+01 1.23302828E-02-4.56951634E-06 7.51185094E-10-4.55000302E-14 2
-7.97938365E+02-5.56640857E+01-5.73278273E-01 5.68401517E-02-4.15607096E-05 3
5.46017764E-09 4.28388883E-12 3.79145606E+03 3.00417287E+01 5.79252704E+03 4
67-56-1
CH3OH liquid METHANOL DATA TAKEN FROM TRC 12/84 TABLES. HF298=-238.398+/-0.17 kJ
REF=ATcT C 2011 {HF298=57.101 kcal REF=TRC 12/84} Max Lst Sq Error Cp @ 310 K
0.04%
CH3OH(L) T 2/12C 1.H 4.O 1. 0.L 175.610 390.000 C 32.04186 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.21754995E+01-4.19673868E-02 1.42400437E-04 3
-1.60999972E-07 2.14794684E-10-3.14785324E+04-4.68827360E+01-2.86725255E+04 4
67-56-1
CH4O METHANOL (CH3OH) STATWT=1. SIGMA=1. IA=.6578 IB=3.4004 IC=3.5306
Brot=28.182 ROSYM=3 V3=373.21 V6=-0.521 cm-1 NU=3681,3000,2844,1477,1455,
1345,1060,1033,2960,1477,1165 HF298=-201. KJ REF=CHEN WILHOIT & ZWOLINSKI
JPCRD 6,(1977),105 {HF298=-200.70+/-0.17 kJ REF=ATcT C} MAX LST SQ ERROR Cp
@ 1300 K 0.82%.
CH3OH Methyl alc T06/02C 1.H 4.O 1. 0.G 200.000 6000.000 B 32.04216 1
3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2
-2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3
-7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4
12538-91-9
CH4O+ Methanol cation CH3OH+ SIGMA=1 STATWT=2 A=4.164 B=0.878 C=0.827
Brot(OH)=28.182 ROSYM=1 V(3)=373.21 V(6)=0.521 cm-1 Nu=3503,3216,2800,2726,
1497,1305,1259,1256,1060,991,983,[273 int rotation] REF=CCCBDB.NIST.gov
HF298=852.493+/-0.33 kJ REF=Ruscic ATcT D 2013 thermal electron Max Lst Sq
Error Cp @ 1300 K 0.54%.
CH4O+ CH3OH+ M T 3/16C 1.H 4.O 1.E -1.G 298.150 6000.000 B 32.04131 1
4.16579908E+00 9.79017388E-03-3.44780640E-06 5.49053285E-10-3.25515092E-14 2
1.00540118E+05 3.38011620E+00 3.19994402E+00 3.37708155E-03 2.19435254E-05 3
-2.80912485E-08 1.05953659E-11 1.01283234E+05 1.06592209E+01 1.02530756E+05 4
68474-04-4
CH3OH- Methanol anion SIGMA=1 STATWT=2 IA=1.0109 IB=3.3982 IC=3.7832
Brot=28.182 ROSYM=3 V(3)=373.21 V(6)=0.521 Nu=2656,2584,2576,1539,1497,1476,
1208,1194,1177.5,640.5,392 REF=Burcat G3B3 HF298=39.37+/-2.95 kJ REF=ATcT C
2011 {HF298=41.91+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.59%.
CH4O- Methanol a T 7/11C 1.H 4.O 1.E 1.G 298.150 6000.000 B 32.04241 1
6.42444736E+00 8.38810904E-03-3.08576214E-06 5.05897523E-10-3.06044719E-14 2
2.07874333E+03-2.44394652E+00 5.16817547E+00 3.93139982E-03 1.57067375E-05 3
-1.95118787E-08 6.90765327E-12 2.91599580E+03 6.23255931E+00 4.73509563E+03 4
N/A
CH2OH2 Methylene Oxonium Radical SIGMA=1 STATWT=1 IA=0.6832 IB=4.9299
IC=5.1244 Nu=3809,3713,2973,2905,1725,1470,1150.5,1056,660,618,375,159
REF=Burcat G3B3 HF298=149.2+/-4.1 kJ (thermal electron) REF=Ruscic ATcT 2013
{HF298=145.76+/-8 kJ (thermal electron) REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.36%.
CH2OH2 Radical T11/14C 1.H 4.O 1. 0.G 200.000 6000.000 B 32.04186 1
5.57792662E+00 8.42115090E-03-2.83050351E-06 4.36196633E-10-2.52569119E-14 2
1.57627111E+04-3.33318992E+00 3.28306520E+00 1.49421106E-02-8.43408350E-06 3
7.43121550E-10 1.04529989E-12 1.63741101E+04 8.43003398E+00 1.79445331E+04 4
177788-17-9
CH2OH2+ Methylene Oxonium SIGMA=1 STATWT=2 IA=0.5896 IB=3.3779 IC=3.853
Nu=3629,3551,3375,3200,1711,1434,1290.5,935,934,717,683.5,278 REF=Burcat G3B3
HF298=825.9+/-4.5 kJ (thermal electron) REF=Ruscic ATcT D 2013 {HF298=826.7
+/-8. kJ REF=Burcat G3B3 (thermal electron); HF298=815.+/-8 kJ REF=Lias et al
JPCRD 17,(1988). Suppl 1 (thermal electr)} Max Lst Sq Error Cp @ 6000 K 0.37%
CH2OH2+ Oxonium T11/14C 1.H 4.O 1.E -1.G 298.150 6000.000 B 32.04131 1
5.04696028E+00 8.83268034E-03-2.96312821E-06 4.55893988E-10-2.63627238E-14 2
9.72441646E+04-1.99964848E+00 1.59132994E+00 2.00143834E-02-1.60986921E-05 3
6.60975763E-09-7.70735214E-13 9.80978732E+04 1.53918843E+01 9.93323720E+04 4
22322-29-8
CH4OS HOCH2SH Methanol-Mercaptan SIGMA=1 STATWT=1 IA=2.4441 IB=15.5802
IC=16.8486 Nu=3730,3152,3042,2686,1522,1417,1362,1212,1102,1028,794,656,435,
347,288 HF298=-42.499+/-2. kcal REF=Burcat G3B3 {HF298=-42.80 kcal REF=RMG
CH4OS HOCH2SH T04/14C 1.H 4.S 1.O 1.G 200.000 6000.000 B 64.10786 1
7.06385741E+00 1.02704985E-02-3.61070457E-06 5.74558749E-10-3.40533358E-14 2
-2.43853478E+04-1.09522468E+01 2.84622663E+00 1.63525518E-02 4.47589199E-06 3
-1.83235107E-08 8.91299703E-12-2.29691686E+04 1.21193568E+01-2.13862051E+04 4
3031-73-0
CH4O2 PEROXYMETHANE (CH3OOH) SIGMA=1 STATWT=1 A=1.434544 B=0.350826 C=0.301985
Ir(CH3)=0.4282 ROSYM(CH3)=3 V(3)=1120 cm-1 Ir(OH)0.138 ROSYM(OH)=1 V(0)=780.7
V(1)=1111.1 V(2)=555.6 V(3)=52.6 cm-1. NU=3604,2957,2955,2861,1509,1453,1450,
1348,1145,1115,1003,800,415 REF=Dorofeeva et al JPCRD 30,(2001),475
HF0=-27.3+/-1. kcal HF298=-126.733 kJ REF=Matthews et al JCP 122,(2005),#221101
{HF298=-139.0+/-5 kJ HF0=-126.2 kJ REF=Dorofeeva et al JPCRD 30,(2001),475
HF298=-33.4+/-1.2 Kcal REF=Lay et. al JPC 100 (1996),8240; HF298=-127.8+/-0.9
kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.37%
CH4O2 A 7/05C 1.H 4.O 2. 0.G 200.000 6000.000 B 48.04126 1
7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2
-1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3
-2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4
110596-50-1
CH4O2 Methane-diol CH2(OH)2 SIGMA=2 STATWT=1 IA=2.0199 IB=8.2310
IC=9.3085 Nu=3722.2(2),3089,3043,1556,1473,1416,1392,1221,1089,1049,1024,577.5,
418,408 HF298=-392.61+/-1. kJ REF=Ruscic ATcT D 2013 {HF298=394.58+/-8. kJ
CH4O2 HOCH2OH T04/14C 1.H 4.O 2. 0.G 200.000 6000.000 B 48.04126 1
6.00581256E+00 1.09578849E-02-3.80235410E-06 5.99829456E-10-3.53395243E-14 2
-4.99726093E+04-7.88600388E+00 3.37360148E+00 5.10005756E-03 3.33806304E-05 3
-4.74929601E-08 1.93645039E-11-4.86625840E+04 8.74397015E+00-4.72198602E+04 4
74-93-1
CH3SH MethylMercaptan METHANETHIOL SIGMA=1 STATWT IA=0.8201 IB=6.6190
IC=6.9019 Ir(SH)=0.13994 V(3)=454.7cm-1 ROSYM=3 NU=3166),3161,3076,2682,
1517,1507,1395,1116,991,806,703 HF298=-4.882 kcal REF=Burcat G3B3 calc
{HF298=-5.38+/-1 KCAL REF=C. Melius BAC/MP4 Database S6B; HF298=-5.49 kcal
REF= Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.51%
CH3SH methyl mer T12/08C 1.H 4.S 1. 0.G 200.000 6000.000 B 48.10846 1
4.50369870E+00 9.49866516E-03-3.34303841E-06 5.31967412E-10-3.15164389E-14 2
-4.46153406E+03 1.51156041E+00 3.78634471E+00 3.77026048E-03 1.96468694E-05 3
-2.65727342E-08 1.05290360E-11-3.87921543E+03 7.09507940E+00-2.45670376E+03 4
6725-64-0
CH4S2 Methane-Dithyol HS-CH2-SH SIGMA=2 STATWT=1 IA=3.2508 IB=26.1597
IC=28.3941 Nu=3160,3099,2685.5,2660,1492,1278,1187,993,943,770,740,639,294.5,
235.5,201 HF298=5.54+/-2. kcal REF=Burcat G3B3 {HF298=4.18 kcal REF=RMG 2013}
CH4S2 Me-DiThyol T11/13C 1.H 4.S 2. 0.G 200.000 6000.000 B 80.17446 1
8.06253517E+00 9.65616740E-03-3.44994519E-06 5.54768578E-10-3.31155613E-14 2
-4.69512266E+02-1.49875461E+01 3.02971685E+00 2.10123785E-02-6.65371774E-06 3
-8.36772456E-09 5.76975733E-12 1.02317339E+03 1.15470525E+01 2.78782033E+03 4
N/A
CH4S3 MethaneTriThyol CH(SH)3 SIGMA=3 STATWT=1 IA=26.2037 IB=27.8662
IC=51.3400 Nu=3127,2687(2),2662,1274.5,1204,988,956,911.5,723,705,570,331,304,
277,257,226,203 HF298=13.88+/-2. kcal REF=Burcat G3B3 {HF298=12.93 kcal
REF=Green RMG database 2013} Max Lst Sq Error Cp @ 6000 K 0.40%
CH4S3 MeTriThyol T11/13C 1.H 4.S 3. 0.G 200.000 6000.000 B 112.24046 1
1.15319274E+01 9.37171804E-03-3.37920176E-06 5.46777795E-10-3.27810680E-14 2
2.65001775E+03-3.09254871E+01 2.38708728E+00 4.39474389E-02-5.63102616E-05 3
3.86445661E-08-1.06303903E-11 4.74575881E+03 1.40847790E+01 6.98464732E+03 4
15135-49-6
CH5+ cation SIGMA=1 STATWT=1 IA=0.6233 IB=0.7334 IC=0.7335 Nu=3081,3077,
3070,3063,3010,2950,2965,2974,2982,2983,1250,[400] REF=Jacox Webbook, [] est.
Mom=G3B3 HF298=917.22+/-0.5 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K
0.50%.
CH5+ cation T 8/11C 1.H 5.E -1. 0.G 298.150 6000.000 E 17.04985 1
-1.90106175E+00 1.41543844E-02-4.65133266E-06 7.02482004E-10-3.99874550E-14 2
1.10899154E+05 3.40741885E+01 3.50015339E+00 8.21217145E-03-1.99128614E-05 3
2.79544883E-08-1.14894673E-11 1.09033116E+05 4.11526124E+00 1.10315581E+05 4
74-89-5
CH5N METHYLAMINE (CH3NH2) STATWT=1. SIGMA=1. IA=.81375 IB=3.8663 IC=3.7089
IR=0.5288 V(3)=1980. cm-1 ROSYM=3 NU=3361,2961,2820,1623,1473,1430,
1130,1044,780,3427,2985,1485,1419,1195,[266 tors] REF=Dewar & Rzepa J Mol.Struct
40,(1977),145 HF298=-20.91+/-0.5 kJ REF=Ruscic ATcT C 2011 {HF298=-4.632+/-2
kcal REF=Burcat G3B3; HF298=-5.5 kcal REF=Stull, Westrum & Sinke 1969 based on
1937 ref;} Max Lst Sq Error Cp @ 6000 K 0.57%.
CH5N CH3NH2 T04/14C 1.H 5.N 1. 0.G 200.000 6000.000 B 31.05714 1
4.46959661E+00 1.21969427E-02-4.31573211E-06 6.89638406E-10-4.09907834E-14 2
-4.86166208E+03-1.73983318E+00 4.93595327E+00-1.06687240E-02 6.66595644E-05 3
-7.68165338E-08 2.88891949E-11-3.96311166E+03 1.01955189E+00-2.51488061E+03 4
34516-31-9
CH3NH2+ Methyl Amine cation SIGMA=1 STATWT=2 IA=0.7938 IB=3.5427 IC=3.8182
Ir=0.5288 ROSYM=3. V(3)=230. cm-1 Nu=3562.5,3455.5,3177,3097,2869,1655,1491.5,
1431,1360.5,1249,1076,1008,919,710.5 REF=Burcat G3B3 HF298=859.387+/-2.28 kJ
REF=ATcT C 2011 {HF298=854.53+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.53%.
CH3NH2+ cation T08/11C 1.H 5.N 1.E -1.G 298.150 6000.000 B 31.05659 1
3.87101480E+00 1.23547049E-02-4.28431668E-06 6.75000836E-10-3.97144643E-14 2
1.01340938E+05 4.39731049E+00 3.00222789E+00 4.89676097E-03 2.39707336E-05 3
-3.10277179E-08 1.17346848E-11 1.02091146E+05 1.13530697E+01 1.03359909E+05 4
81096-79-9
CH3NH2- Methyl Amine anion SIGMA=1 STATWT=2 IA=0.9192 IB=3.7335 IC=3.8624
Ir=0.5288 ROSYM=3. V(3)=1200. cm-1 REF=Burcat G3B3 HF298=48.65+/-3.85 kJ
1300 K 0.73%.
CH3NH2- anion T08/11C 1.H 5.N 1.E 1.G 298.150 6000.000 B 31.05769 1
5.77865270E+00 1.17677767E-02-4.33295191E-06 7.10912505E-10-4.30334838E-14 2
2.96423207E+03-7.65303782E+00 2.36080780E+00 9.21153815E-03 2.16074171E-05 3
-3.12174580E-08 1.19190515E-11 4.60308221E+03 1.31949213E+01 5.85121673E+03 4
51891-74-8
CH5N2 METHYL HYDRAZINE RADICAL CH3N*NH2 SIGMA=1 STATWT=2 IA=1.8218 IB=8.0247
IC=9.2375 Ir(CH3)=0.4776 ROSYM=3 V(3)=1283 cm-1 Ir(NH2)=0.2727 ROSYM=2
V(3)=1301 cm-1 Nu=3588,3374,3135,3009,2948,1683,1511,1508,1453,1339,1292,1116,
1072,966,742,481 HF298=50.502 kcal REF=Burcat G3B3 calc {HF298=50.72 kcal
REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=51.43+/-1.3 kcal
REF=C.MELIUS DATABASE N86A} Max Lst Sq Error Cp @ 6000 K 0.46%
CH5N2 CH3N*NH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 B 45.06388 1
6.77444120E+00 1.20667340E-02-4.19822074E-06 6.63042484E-10-3.90816977E-14 2
2.24045907E+04-9.92485204E+00 3.34217170E+00 1.09604996E-02 2.39704529E-05 3
-4.06075001E-08 1.76012912E-11 2.37899807E+04 1.01530777E+01 2.54134481E+04 4
442197-99-1
CH5N2 METHENYL HYDRAZINE RADICAL CH2*NH-NH2 SIGMA=1 STATWT=2 IA=1.8334
IB=8.2204 IC=9.4246 Ir(CH2)=0.3023 ROSYM=2 V(3)=1000 cm-1 Ir(NH2)=0.2934
ROSYM=1 V(3)=1301 cm-1 Nu=3551,3514,3339,3250,3141,1714,1521,1481,1343,1263,
1254,1043,926,744,710,439 HF298=64.349 kcal REF=Burcat G3B3 calc {HF298=66.04
kcal REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=65. kcal est.
Orlov et al J. Mol Struct 608,(2002),109} Max Lst Sq Error Cp @ 6000 K 0.39%
CH5N2 CH2*NHNH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 B 45.06388 1
7.12771324E+00 1.14176766E-02-3.88835103E-06 6.04846934E-10-3.52612875E-14 2
2.93914777E+04-1.02379571E+01 2.31543891E+00 2.18627370E-02-3.68464024E-06 3
-1.32710393E-08 8.00412799E-12 3.07744119E+04 1.50725886E+01 3.23814892E+04 4
113-00-8
CH5N3 GUANIDINE (NH2)2C=NH SIGMA=1 STATWT=1 IA=8.0205 IB=8.2786 IC=16.0571
(Ir=0.2849 ROSYM=1 V(3)=1980 cm-1)x2 NU=3642,3638,3536,3531,3466,1767,1673,
1657,1470,1211,1154,1116,945,836,794,688,599,543,478 HF298=27.932 kJ
HF0=48.939 kJ REF=Burcat G3B3 {HF298=15.+/-10. kJ REF= Dorofeeva & Tolmach
Thermochim. Acta 240, (1994),47-66.} Max Lst Sq Error Cp @ 6000 K 0.37%
CH5N3 guanidin T 2/06C 1.H 5.N 3. 0.G 200.000 6000.000 B 59.07062 1
9.95417768E+00 1.16167080E-02-3.98186807E-06 6.23233200E-10-3.65275375E-14 2
-8.76305679E+02-2.60115388E+01 3.95238748E-01 3.30448547E-02-8.09863915E-06 3
-1.90812241E-08 1.19154931E-11 1.87652713E+03 2.42296582E+01 3.35947446E+03 4
323194-33-8
CH5O+ CH3-OH2+ OXONIUM Rydberg cation (Protonated Methanol) SIGMA=1
STATWT=1 IA=0.8108 IB=4.0126 IC=4.1771 Nu=3669,3586,3258,3250,3124,1713,
1496,5(2),1475,1290,1169,941,812,727,251 HF298=583.706+/-8 kJ REF=Burcat G3B3
(thermal electron) {HF298=140.0 kcal REF=Brown & Eraslan C&F 73(1),(1988),1
estim. (convention?) HF298=573 kJ (thermal electron) REF=Lias et al JPCRD 17,
(1988),Suppl 1} Max Lst Sq Error Cp @ 6000 K 0.48%.
CH5O+ CH3OH2+ T11/14C 1.H 5.O 1.E -1.G 298.150 6000.000 C 33.04925 1
4.12018251E+00 1.23179143E-02-4.21315216E-06 6.57462537E-10-3.84191498E-14 2
6.81422088E+04 1.71193370E+00 2.63252920E+00 9.23812483E-03 1.43800480E-05 3
-2.22087922E-08 8.80207817E-12 6.89204876E+04 1.11834286E+01 7.02032952E+04 4
20502-79-8
CH5OP Phosphinous methyl ester CH3-O-PH2 SIGMA=1 STATWT=1 IA=2.2791
IB=14.5063 IC=15.5893 Ir(CH3)=0.50617 ROSYM=3 V(3)=1400 cm-1 Nu=3134,3074,
3017,2404,2311,1534.5,1522,1505,1214,1189,1158,1124,933,905,723,324,143,[108.5
internal rotation] HF298=-40.26+/-2. kcal REF=Burcat G3B3 {HF298=183.0 kJ
G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @
6000 K 0.55%.
CH5OP CH3OPH2 T 8/16C 1.H 5.P 1.O 1.G 200.000 6000.000 B 64.02356 1
7.59016406E+00 1.24928602E-02-4.51504832E-06 7.31775476E-10-4.39251946E-14 2
-2.36968991E+04-1.39163733E+01 4.64393661E+00 3.98838679E-03 4.23029958E-05 3
-5.80596550E-08 2.33801621E-11-2.20914095E+04 5.27201802E+00-2.02595030E+04 4
N/A
CH5OP+ Phosphinous methyl ester cation CH3-O-PH2+ SIGMA=1 STATWT=2 IA=1.943
IB=14.9989 IC=16.0905 Ir(CH3)=0.50617 ROSYM=3 V(3)=1200. cm-1 Nu=3212,
3196,3090,2541,2447,1510,1486,1477,1186,1156,1068,1057,846,772,735.5,262,228,
[96.8 internal rotation] HF298=696.657+/-8 kJ thermal electron REF=Burcat G3B3
WARNING! The electron is not listed on line # 1. For the correct formula
reading use the 9 term polynomial (in NEWNASA file) or the enhanced CHEMKIN
format listed in the THERM.DAT file.
CH5OP+ CH3OPH2+ T 8/16C 1.H 5.P 1.O 1.G 298.150 6000.000 B 64.02301 1
7.71257758E+00 1.21704205E-02-4.34862993E-06 6.99392735E-10-4.17552404E-14 2
8.04355700E+04-1.44090912E+01 1.83616757E+00 2.71609601E-02-1.68169837E-05 3
3.23413198E-09 7.77729752E-13 8.21752464E+04 1.63775640E+01 8.37881006E+04 4
N/A
CH5OP- Phosphinous methyl ester anion CH3-O-PH2- SIGMA=1 STATWT=2
IA=2.8420 IB=22.4208 IC=24.0653 Ir(CH3)=0.50617 ROSYM=3 V(3)=680. cm-1
Nu=2757,2736,2701.5,2344,2311.5,1534,1494,1481,1200,1180,1148,1115,500,310,211,
139,94.51,[49.6 internal rotation] HF298=-84.96+/-8. kJ thermal electron
WARNING! The electron is not listed on line # 1. For the correct formula
reading use the 9 term polynomial (in NEWNASA file) or the enhanced CHEMKIN
format listed in the THERM.DAT file.
CH5OP- CH3OPH2+ T 8/16C 1.H 5.P 1.O 1.G 298.150 6000.000 B 64.02411 1
8.09602746E+00 1.22853546E-02-4.49493896E-06 7.34236826E-10-4.43044983E-14 2
-1.35999661E+04-1.23176399E+01 7.66848678E+00 2.60834167E-03 2.37874733E-05 3
-2.61182573E-08 8.63033090E-12-1.27831933E+04-7.04631426E+00-1.02182811E+04 4
593-54-4
CH5P MethylPhosphine CH3-PH2 SIGMA=1 STATWT=1 IA=1.72457 IB=7.2457
IC=7.3139 Ir(CH3)=0.48591 ROSYM=3 V(3)=2100. cm-1 est Nu=3152,3141,3065,2398,
2389,1510,1508,1363,1144,1051,1015,747,705,670,[233 internal rotation]
HF298=-3.371+/-2. kcal REF=Burcat G3B3 {HF298=-19.5 kJ REF=Dorofeeva &
Moiseeva JPC A 11(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.56%.
CH3PH2 MePhosphineT 6/16C 1.H 5.P 1. 0.G 200.000 6000.000 B 48.02416 1
6.27158781E+00 1.09715053E-02-3.96338638E-06 6.42232091E-10-3.85468384E-14 2
-4.61029102E+03-9.19642016E+00 2.74819366E+00 8.84571362E-03 2.55705171E-05 3
-3.99162664E-08 1.66352340E-11-3.06376707E+03 1.18522186E+01-1.69634338E+03 4
91391-14-9
CH5P+ Methyl Phosphine cation CH3PH2+ SIGMA=1 STATWT=2 IA=1.0724 IB=6.8408
IC=7.1863 Ir(CH3)=0.54 ROSYM=3 V(3)=2500. cm-1 Nu=3175,3132.5,3027,2575,
2527,1454,1429,1355,1081,1017,934,709,601,577 HF298=863.971+/-8. kJ REF=Burcat
G3B3 Thermal Electron Max Lst Sq Error Cp @ 1300 K 0.60%
CH5P+ CH3PH2+ T 7/16P 1.H 5.C 1.E -1.G 298.150 6000.000 B 48.02361 1
6.47668922E+00 1.08676447E-02-3.94267649E-06 6.40551635E-10-3.85114015E-14 2
1.00991013E+05-9.64265226E+00 9.29459282E-01 2.51368097E-02-1.70222557E-05 3
5.34284438E-09-3.83159986E-13 1.02656877E+05 1.94656105E+01 1.03911235E+05 4
108508-33-4
CH5P- Methyl Phosphine anion CH3PH2- SIGMA=3 STATWT=2 IA=1.38 IB=7.1859
IC=7.8809 Nu=3066,3031,2967,1517,1497,1420,1300,1049,1016,943,801,713,622,613,
221 HF298=137.615+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error
Cp @ 1300 K 0.56%.
CH5P- CH3PH2- T03/16C 1.H 5.P 1.E 1.G 298.150 6000.000 B 48.02471 1
7.77064639E+00 1.01552599E-02-3.68827343E-06 5.99871682E-10-3.60993690E-14 2
1.31448389E+04-1.76397232E+01 2.73661605E-01 2.92895667E-02-1.88285745E-05 3
2.44642572E-09 1.62032561E-12 1.53285138E+04 2.15538325E+01 1.65511858E+04 4
17000-00-9
CH6N+ CH3-NH3+ SIGMA=1 STATWT=1 IA=0.9974 IB=IC=4.2263 Ir=0.5288 ROSYM=3
V(3)=1230. cm-1 est Nu=3479(2),3393,3222(2),3116,1704(2),1563,1518.5(2),1476,
1286(2),924,920.8(2) REF=Burcat G3B3 HF298=615.9+/-2.44 kJ REF=ATcT C 2011
CH6N+ CH3NH3+ T08/11C 1.H 6.N 1.E -1.G 298.150 6000.000 B 32.06453 1
3.26633235E+00 1.52709521E-02-5.26431868E-06 8.25918552E-10-4.84458874E-14 2
7.21052263E+04 5.80724186E+00 3.18516763E+00 3.38931813E-03 3.16112649E-05 3
-3.81048686E-08 1.39695564E-11 7.27644432E+04 9.28417854E+00 7.40753213E+04 4
60-34-4
CH6N2 METHYLHYDRAZINE CH3-NH-NH2 SIGMA=1 STATWT=1 IA=2.2902 IB=8.6563 IC=9.9766
Ir(CH3)=0.48591 V(3)=1283 cm-1 ROSYM=3 Ir(NH2)=0.31424 V(3)=1301 cm-1 ROSYM=2
NU=3366,3358,3314,2967,2951,2850,2784,1597,1479,1465,1449,1282,1210,1118,1124,
1108,968,888,777,425 REF=Durig,Harris & Wertz J. Chem. Phys 50, (1969), 1449
HF298=26.15 kcal HF0=31.12 kcal REF=Burcat G3B3 calc {HF298=22.6 kcal REF=NIST
1991; HF298=66.04 kcal (G2) REF=Catoire & Swihart J. Prop Power 18,(2002),1242}
CH3-NH-NH2 A10/04C 1.H 6.N 2. 0.G 200.000 6000.000 B 46.07182 1
6.63737309E+00 1.56702023E-02-5.47121574E-06 8.65945432E-10-5.11109616E-14 2
9.95613633E+03-1.05806558E+01 3.36546357E+00 9.16487019E-03 4.07415430E-05 3
-6.18270852E-08 2.62064026E-11 1.14982139E+04 9.75314576E+00 1.31591158E+04 4
56898-76-1
CH6P Phosphoranyl Methyl CH3PH3 SIGMA=3 STATWT=2 IA=1.2046
IB=8.8889 IC=8.9947 Nu=3177,3161,3054,2463,2447,1651,1491,1475,1229,1190,1149,
998,857,839,546,479,355,189 HF298=174.590+/-8. kJ REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1300 K 0.57%.
CH6P MethylPhos T 7/16C 1.H 6.P 1. 0.G 200.000 6000.000 B 49.03210 1
7.14604732E+00 1.32628455E-02-4.77498077E-06 7.71908796E-10-4.62505800E-14 2
1.77013014E+04-1.38680464E+01 3.08027315E+00 1.46302549E-02 1.56538361E-05 3
-2.97108466E-08 1.27060527E-11 1.93439935E+04 9.60835141E+00 2.09982308E+04 4
N/A
CH6P+ Phosphoranyl Methyl cation CH3PH3+ SIGMA=3 STATWT=2 IA=1.3804
IB=7.3384 IC=7.3385 Nu=3171.7(2),3076,2603(2),2568,1470.3(2),1383,1121(2),
1051,1012(2),718.5,598.3(2),220 HF298=672.499+/-8. kJ Thermal Electron
REF=Burcat G3B3 {HF298=664 kJ Thermal estim. REF=Lias et al JPCRD 1988 Suppl 1}
CH6P+ CH3PH3+ T 7/16C 1.H 6.P 1.E -1.G 298.150 6000.000 B 49.03155 1
5.81096215E+00 1.43039203E-02-5.11244851E-06 8.22263765E-10-4.90875455E-14 2
7.79990661E+04-7.40370179E+00 7.03498341E-01 2.54163475E-02-1.08707104E-05 3
-1.62396992E-09 2.15044453E-12 7.96413889E+04 1.99096402E+01 8.08825776E+04 4
N/A
CH6P- Phosphoranyl Methyl anion CH3PH3- SIGMA=3 STATWT=1 IA=1.2162
IB=10.1987 IC=10.35515 Nu=2998,2984,2910,2307,2258,1498.5(2),1281,1240,1182,
1117,827,837,679,436,432,298,179 HF298=94.080+/-8. kJ Thermal Electron
REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61%
CH6P- MethylPhos T 7/16C 1.H 6.P 1.E 1.G 298.150 6000.000 B 49.03265 1
7.91077678E+00 1.27978611E-02-4.65830301E-06 7.58523405E-10-4.56764561E-14 2
7.78296152E+03-1.74708725E+01 2.34184237E+00 2.41029932E-02-9.13154146E-06 3
-3.00324172E-09 2.45312937E-12 9.63108945E+03 1.25586709E+01 1.13151587E+04 4
5518-61-6
CH6P2 MethyleneBisPhosphine H2P-CH2-PH2 SIGMA=2 STATWT=1 IA=3.9257
IB=28.4440 IC=30.6342 Nu=3134,3077,2403.5(2),2387(2),1477,1201,1142.5,1135,
976,940,818,794,708,646,582,202,177,111.2 HF298=39.108+/-8. kJ REF=Burcat G3B3
{HF298=31.1 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max
Lst Sq Error Cp @ 6000. K 0.55%.
CH6P2 H2P-CH2-P2 T 8/16C 1.H 6.P 2. 0.G 200.000 6000.000 B 80.00586 1
9.56257609E+00 1.40400308E-02-5.11479775E-06 8.33341476E-10-5.02026910E-14 2
4.80967862E+02-2.37752783E+01 3.11159911E+00 2.11823985E-02 1.39740544E-05 3
-3.55562802E-08 1.65591762E-11 2.77333995E+03 1.20772275E+01 4.70356618E+03 4
N/A
CH6P2+ MethyleneBisPhospine cation H2P-CH2-PH2+ SIGMA=2 STATWT=2 IA=3.1833
IB=31.3343 IC=32.8392 Nu=3145,2985,2510(2),2475.4(2),1377.5,1225,1122,1083,
928,925,871,806,742,622,545,284,260.5,157,118.4 HF298=940.83+/-8 kJ thermal
electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.53%.
CH6P2+ H2P-CH2-P2T 8/16C 1.H 6.P 2.E -1.G 298.150 6000.000 B 80.00531 1
1.00631111E+01 1.34595376E-02-4.87296134E-06 7.90573750E-10-4.74831525E-14 2
1.08942644E+05-2.49040044E+01 8.40946838E-01 4.50863215E-02-5.02389313E-05 3
3.27342487E-08-9.02980775E-12 1.11283953E+05 2.14543402E+01 1.13155195E+05 4
1631-78-3
CH6Sn Methyl Stanum TriHydrid CH3SnH3 SIGMA(external)=3 STATWT=1 IA=1.82075
IB=IC=12.3944 Ir=0.3706 ROSYM=3 V(3)=182 cm-1 Nu=2945.4(2),2870,1792.5,
1780(2),1438(2),1250,778(2),710(2),685,480.5,395(2) HF298=118.407 +/-4.2 kJ
HF0=136.091 kJ REF=Allendorf & Melius JPC A 109,(2005),4939 Max Lst Sq Error
Cp @ 1300 K 0.59%.
CH3SnH3 A 6/05SN 1.C 1.H 6. 0.G 200.000 6000.000 B 136.76834 1
8.60498921E+00 1.18186923E-02-4.32757434E-06 7.07531801E-10-4.27280043E-14 2
1.05182949E+04-1.95089930E+01 1.58461850E+00 3.06017263E-02-2.34105881E-05 3
9.64970928E-09-1.66455492E-12 1.25969742E+04 1.71692137E+01 1.42410316E+04 4
3889-78-9
CI Carbon Iodide From original Tables of Gurvich 91 HF298=570.2 kJ Max Lst Sq
Error Cp & 700 K 0.29% @ 1300 K 0.20 %
CI tpis91C 1.I 1. 0. 0.G 200.000 3500.000 D 138.91517 1
4.92870767E+00-5.95689989E-04 3.82015067E-07-8.13025074E-11 5.19718083E-15 2
6.70963533E+04 1.00832880E+00 1.89138597E+00 1.67385777E-02-3.68507630E-05 3
3.50615838E-08-1.22018570E-11 6.75331565E+04 1.46089933E+01 6.85790039E+04 4
4371-79-3
CI2 DiIodoCarbene Biradical SIGMA=2 STATWT=1 IAIBIC=47000. E-117 T0=0.
Nu=580,500,150 T0=10000. SIGMA=2 STATWT=3 T0=14000. SIGMA=2 STATWT=1
HF0=470+/-60 kJ HF298=468.39 kJ REF=Gurvich 1991 Max Lst Sq Error Cp @ 1300 k
0.51%
CI2 tpis91C 1.I 2. 0. 0.G 200.000 5000.000 D 265.81964 1
7.37557772E+00-1.01302226E-03 6.33000504E-07-1.07073499E-10 5.53295734E-15 2
5.39794924E+04-5.59834910E+00 3.18998408E+00 1.75119306E-02-3.37420793E-05 3
2.99970313E-08-1.00628512E-11 5.48486202E+04 1.44596890E+01 5.63344843E+04 4
4471-20-9
CI3 TriIodoMethyl Radical SIGMA=3 STATWT=2 IAIBIC=45.E+05 Nu=100,150,420,
693 HF298=410.+/-60. kJ REF=Gurvich 1991 {HF298=369.1 kJ REF=Marshall
Srinivas & Schwartz JPCA 109,(2005),6371} Max Lst Sq Error @ 1200 K 0.13%.
CI3 g 9/99C 1.I 3. 0. 0.G 200.000 6000.000 B 392.72411 1
9.34461551E+00 6.84913377E-04-2.71460118E-07 4.67013989E-11-2.91978496E-15 2
4.58465301E+04-1.04170274E+01 4.46087420E+00 2.28357273E-02-4.03903813E-05 3
3.36190121E-08-1.07233819E-11 4.67788529E+04 1.27166544E+01 4.88283676E+04 4
507-25-5
CI4 TetraIodoMethane SIGMA=12 STATWT=1 IA=IB=IC=256.1162 Nu=178,90(2),
555(3),125(3) HF298=336.09+/-1.32 kJ REF=ATcT C 2011 {HF298=335.6+/-1.32 kJ
REF=Ruscic ATcT D; HF298=260.41 kJ HF0=265.53 kJ REF=Kudchadker JPCRD 4
(1975),457; HF298=321.3 kJ REF=Marshall Srinivas & Schwartz JPC A 109,
(2005),6371} Max Lst Sq Error Cp @ 700 K 0.17%.
CI4 T 6/11C 1.I 4. 0. 0.G 200.000 6000.000 B 519.62858 1
1.23995148E+01 6.31312113E-04-2.51112588E-07 4.33028327E-11-2.71172423E-15 2
3.65457946E+04-2.41335716E+01 6.28824380E+00 3.15849627E-02-6.20355760E-05 3
5.59794766E-08-1.89968017E-11 3.75898359E+04 4.12330502E+00 4.04221055E+04 4
506-78-5
ICN Cyanogen Iodide Calculated from JANAF 69 Table. HF298=222.1+/-1. kJ
REF=ATcT C 2011 {HF298=225.9+/-6.3 kJ REF=JANAF 69} Max Lst Sq Error Cp @
400 K 0.43%
ICN T 8/11I 1.C 1.N 1. 0.G 200.000 6000.000 B 152.92191 1
5.71312490E+00 1.72725830E-03-6.60162635E-07 1.11465418E-10-6.88391480E-15 2
2.48782548E+04-2.23006864E+00 2.77444664E+00 1.90565538E-02-4.01281096E-05 3
3.95415032E-08-1.43595920E-11 2.53212998E+04 1.09191106E+01 2.67123378E+04 4
2074-87-5
CN CYANID RADICAL REF=TSIV T0=0 WE=2068.435 WEXE=12.9765 WEYE=-3.082E-2
WEZE=-1.228E-3 BE=1.89931 ALFAB1=1.72786E-2 ALFAB2=-4.74E-5 ALFAB3=-4.512E-7
ALFAB4=3.533E-10 ALFAB5=-7.87E-12 DE=6.3782E-6 BETA1=-4.39E-8 BETA2=-9.65E-9
BETA3=-6.9E-10 T0=9240.041 WE=1813.474 WEXE=12.8272 WEYE=5.61E-3 WEZE=4.192E-4
BE=1.71547 ALFAB1=1.73452E-2 ALFAB2= 9.583E-6 ALFAB3=2.756E-6 ALFAB4=4.323E-8
ALFAB5=3.324E-9 ALFAB6=1.6E-10 ALFAB7=-3E-12 DE=6.1534E-6 BETA1=-0.781E-8
BETA2=6.83E-10 BETA3=-1.164E-10 T0=25752. WE=2163.9 WEXE=20.2 BE=1.985
ALFAB1=2.3E-2 DE=6.543 BETA1=8.7E-8 REF Gurvich 1991 HF298=438.68+/-2 kJ
HF0=435.4 kJ REF=Huang, Barts & Halpern J.Phys.Chem. 96, (1992), 425.
{HF298=439.97+/-0.14 REF=ATcT C 2011} Max Lst Sq Error Cp @ 1300 K 0.51%
CN Cyanogen IU8/03C 1.N 1. 0. 0.G 200.000 6000.000 B 26.01744 1
3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15 2
5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06 3
-3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 4
12539-57-0
CN+ Calculated from Gurvich's Tables HF298=1788.9+/- 1.5 kJ REF=ATcT C 2011
{HF298=1798.891 kJ REF=B.McBride NASA TP-2002-211556} Thermal Electron
Convention. Max Lst Sq Error Cp @ 1200 K ***1.05%***
CN+ T 6/11C 1.N 1.E -1. 0.G 298.150 6000.000 A 26.01689 1
7.29015452E+00-2.46334053E-03 9.03609937E-07-1.35972175E-10 7.33718366E-15 2
2.12184992E+05-1.91342672E+01 6.92816837E+00-2.81495563E-02 7.58520499E-05 3
-7.24183046E-08 2.33894316E-11 2.13801437E+05-1.01731725E+01 2.15153990E+05 4
57-12-5
CN- Ion calculated from Gurvich's Tables. HF298=61.06+/-1. kJ REF=ATcT C
2011 {HF298=63.89 kJ REF=B.McBride NASA TP-2002-211556} Thermal Electron
CN- T 6/11C 1.N 1.E 1. 0.G 298.150 6000.000 A 26.01799 1
3.09064443E+00 1.33127228E-03-4.84039213E-07 7.96622622E-11-4.82106621E-15 2
6.34965397E+03 5.63065348E+00 3.82012586E+00-2.48636604E-03 6.05687292E-06 3
-4.54037640E-09 1.16246236E-12 6.27024063E+03 2.38694856E+00 7.34378815E+03 4
82267-15-0
CNO SIGMA=1 STATWT=2 IB=6.8324 Nu=1955,1208,409,308 REF=Burcat G3B3
HF298=390.02+/-1.60 kJ REF=ATcT C 2011 {HF298=387.41+/-8 kJ REF=Burcat G3B3}
CNO T 8/11C 1.N 1.O 1. 0.G 200.000 6000.000 B 42.01684 1
5.33613774E+00 2.11235559E-03-8.03844696E-07 1.34732128E-10-8.27526871E-15 2
4.50591489E+04-3.58481550E+00 3.24202666E+00 9.60220523E-03-1.36429297E-05 3
1.18397251E-08-4.26992179E-12 4.56141112E+04 6.97423157E+00 4.69083566E+04 4
67197-19-7
CNO+ Methyliumylidene Nitroso (CyanatoFulminato Radical cation) SIGMA=1
STATWT=1 IA=2.0921 IB=6.9023 IC=6.9232 Nu=1884,1133, 125.5 REF=Burcat G3B3
HF298=1517.94+/-2.1 kJ REF=Ruscic ATcT D 2013 (thermal Electron)
{HF298=1581.9+/-8. kJ ?? REF=Burcat G3B3 thermal electron} Max Lst Sq Error
Cp @ 1300 K 0.33%.
CNO+ CyanatoFulm T 5/15C 1.N 1.O 1.E -1.G 298.150 6000.000 C 42.01629 1
5.11235911E+00 1.84148515E-03-7.00353622E-07 1.17329452E-10-7.20365418E-15 2
1.80823481E+05 1.11815386E+00 4.90537960E+00-1.42640013E-03 9.93972815E-06 3
-1.08242704E-08 3.76917921E-12 1.81097833E+05 3.19886632E+00 1.82565178E+05 4
28269-67-2
CNO- Fulminate anion SIGMA=1 STATWE=1 IB=6.9969 Nu=2125,1220,511.7(2)
REF=Burcat G3B3 HF298=53.39+/-1.95 kJ REF=Ruscic ATcT D 2013 {HF298=53.39
CNO- Fulminate T 2/14C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1
5.08273329E+00 2.33665197E-03-8.84036506E-07 1.47626250E-10-9.04472170E-15 2
4.61615201E+03-3.45452245E+00 2.64569356E+00 1.01660193E-02-1.15772759E-05 3
7.62456948E-09-2.18507611E-12 5.26889170E+03 8.94889749E+00 6.42130444E+03 4
22400-26-6
NCO SIGMA=1 STATWT=2 B0=0.390 NU=1363,534(2),218 T0=95.589 SIGMA=1 STATWT=2
B0=0.39 NU=1267,534(2),1921 T0=22754.02 STATWT=2 B0=0.402 Nu=2338,681(2),
1289 T0=31751.1 STATWT=4 B0=0.356 Nu=2303,681(2),1047 REF=Jacox JPCRD 27,
(1998),115 HF0=30.49+/-1 kcal REF=Allen & Schaefer JCP,120,(2004).11586.
{HF298=31.5 kcal REF= East & Allen J.Phys.Chem. 99,(1993),4638; HF298=127.36
+/-0.4 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 1300 K 0.42
CNO (NCO) A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 A 42.01684 1
5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2
1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3
6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 4
17247-99-3
NCO+ cation SIGMA=1 STATWT=1 IB=7.424 Nu=2004,1151.5,490,327 REF=Burcat
G3B3 HF298=1268.52+/-0.58 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K
0.36%
NCO+ T 8/11C 1.N 1.O 1.E -1.G 298.150 6000.000 B 42.01629 1
5.31914839E+00 2.12339993E-03-8.06846506E-07 1.35110167E-10-8.29343224E-15 2
1.50710545E+05-4.29849269E+00 3.29513288E+00 7.89741971E-03-7.53465312E-06 3
4.17945164E-09-1.07483256E-12 1.51292375E+05 6.19131561E+00 1.52567018E+05 4
71000-82-3
NCO- anion SIGMA=1 STATWT=1 IB=7.3426 Nu=2256,1262,609(2) REF=Burcat G3B3
HF298=-227.578+/-0.56 kJ REF=ATcT C 2011 {HF298=-225.8+/-8 kJ REF=Burcat
NCO- T 8/11C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1
4.85762244E+00 2.53236918E-03-9.53086993E-07 1.58621768E-10-9.69612960E-15 2
-2.91260984E+04-2.39972558E+00 2.20566671E+00 1.12143926E-02-1.29296207E-05 3
8.48642289E-09-2.39103124E-12-2.84286597E+04 1.10449791E+01-2.73711860E+04 4
228850-18-8
C(NO) cyclo radical SIGMA=1 STATWT=2 IA=1.9035 IB=2.5928 IC=4.4963
Nu=564,960,1477 REF=Burcat G3B3 HF298=451.47+/-1.64 kJ REF=ATcT C 2011
{HF298=450.+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.30%.
C(NO) cyclo T 8/12C 1.N 1.O 1. 0.G 200.000 6000.000 B 42.01684 1
5.44275819E+00 1.57049324E-03-6.09403011E-07 1.03421737E-10-6.40607256E-15 2
5.23840808E+04-2.18173821E+00 3.35124521E+00 4.62451721E-03 3.17563345E-06 3
-8.80253417E-09 4.15200239E-12 5.30817102E+04 9.24842929E+00 5.42990507E+04 4
N/A
C(NO)+ cyclo radical cation SIGMA=1 STATWT=1 IA=1.9845 IB=2.4288 IC=4.4133
Nu=1492.5,964,746 REF=Burcat G3B3 HF298=1573.6+/-2.74 kJ REF=ATcT C 2011
{HF298=1571.5+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.36
C(NO)+ cy T 9/11C 1.N 1.O 1.E -1.G 298.150 6000.000 B 42.01629 1
5.29762546E+00 1.71699000E-03-6.66220563E-07 1.13057790E-10-7.00252953E-15 2
1.87364196E+05-2.28306912E+00 2.75095011E+00 7.28394171E-03-2.75184308E-06 3
-2.57901821E-09 1.75041964E-12 1.88144138E+05 1.12426037E+01 1.89259499E+05 4
28269-68-3
C(NO)- cyclo radical anion SIGMA=1 STATWT=1 IA=1.6444 IB=3.4330 IC=5.0774
C(NO)- cy T 9/11C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1
5.45286905E+00 1.53855401E-03-5.92125096E-07 9.99714873E-11-6.17093339E-15 2
5.15795104E+04-2.53697202E+00 3.06522131E+00 9.19970094E-03-1.06439351E-05 3
6.62437595E-09-1.75226457E-12 5.22053056E+04 9.58279429E+00 5.34463246E+04 4
2468-81-7
CNN SIGMA=1 STATWT=3 B0=0.414 NU=1235,396(2),1419 T0=23850. SIGMA=1
STATWT=6 B0=0.425 V1=1325,1807,525(2) T0=39950 SIGMA=1 STATWT=3 B0=0.425
Nu=1450,525(2),1807 REF=Jacox & Gurvich 91 HF298=573.47+/-3. kJ REF=ATcT C
{REF=Gurvich 91 HF298=632.83+/-100. kJ} Max Lst Sq Error Cp @ 1300 K 0.35%
CNN T 8/11C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1
5.72167248E+00 1.80419618E-03-7.05032324E-07 1.20228712E-10-7.39252170E-15 2
6.69574592E+04-5.69345952E+00 3.07913306E+00 8.94074202E-03-7.89902287E-06 3
3.51606879E-09-7.03248477E-13 6.77199337E+04 8.06302282E+00 6.89721944E+04 4
76619-90-4 or 307495-90-5
CNN+ SIGMA=1 STATWT=2 IB=6.6945 NU=1856.5,831,316,197 REF=Burcat G3B3
HF298=1644.52+/-5.95 kJ REF=ATcT C 2011 {HF298=1639.32+/-8 kJ REF=Burcat G3B3}
CNN+ T 8/11C 1.N 2.E -1. 0.G 298.150 6000.000 B 40.02363 1
5.81245858E+00 1.65326277E-03-6.30558587E-07 1.05844848E-10-6.50773830E-15 2
1.95836054E+05-5.55193676E+00 3.93137936E+00 7.58730192E-03-8.55735429E-06 3
5.55474083E-09-1.58156794E-12 1.96345167E+05 4.04892326E+00 1.97789166E+05 4
53590-27-5 or 205498-92-6
CNN- SIGMA=1 STATWT=2 IB=6.5769 Nu=1735,1220,580,478 REF=Burcat G3B3
HF298=295.66+/-3.15 kJ REF=ATcT C 2011 {HF298=400.98+/-3.15 kJ REF=Burcat
CNN- T 8/11C 1.N 2.E 1. 0.G 298.150 6000.000 B 40.02473 1
5.34190793E+00 2.14752736E-03-8.26759841E-07 1.39610223E-10-8.61856738E-15 2
3.36334179E+04-5.15905498E+00 2.65805368E+00 9.15272248E-03-7.20602450E-06 3
2.34344158E-09-1.54526131E-13 3.44193199E+04 8.86665706E+00 3.55595218E+04 4
2669-76-3
CN2 NCN SIGMA=2 STATWT=3 B0=.397 NU=1197,437(2),1466.5 T0=30383.74
STATWT=6 B0=0.396 NU=1254,534(2),1466 REF=JACOX JPCRD (1998) & GURVICH 91
HF298=445.73+/-1.7 kJ REF=ATcT C 2011 {HF298=457.8+/-2.0 kJ REF=ATcT D 2012
E.Goos et al Proc Comb Symp 2012; HF0=500.+/-25 kJ REF=Gurvich 1991}
NCN MethaneTetr T 5/14C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1
5.68744173E+00 1.82662756E-03-7.07546249E-07 1.19515592E-10-7.31827071E-15 2
5.15901177E+04-6.31954433E+00 2.79807977E+00 1.00008683E-02-9.59229469E-06 3
4.75546842E-09-1.04340146E-12 5.24021705E+04 8.62129767E+00 5.36050832E+04 4
316122-03-9
NCN+ cation SIGMA=2 STATWT=2 B0=0.392957 Nu=1849,1268,351,227 REF=Burcat
G3B3 HF298=1668.52+/-5.86 kJ REF=ATcT C 2011 Thermal Electron Convention.
NCN+ T 7/11C 1.N 2.E -1. 0.G 298.150 6000.000 B 40.02363 1
5.42255792E+00 2.03889903E-03-7.78367568E-07 1.30724807E-10-8.04001989E-15 2
1.98801459E+05-4.40261129E+00 4.44041519E+00 2.19977926E-03 3.66592017E-06 3
-5.57558928E-09 2.07524883E-12 1.99231654E+05 1.38004873E+00 2.00675686E+05 4
19975-32-7
NCN- anion SIGMA=2 STATWT=2 B0=0.3917925 Nu=1728,1278,605,531 REF=Burcat
G3B3 HF298=199.52+/-1.75 kJ REF=ATcT C 2011 Thermal Electron Convention.
NCN- T 7/11C 1.N 2.E 1. 0.G 298.150 6000.000 B 40.02473 1
5.25117609E+00 2.23840113E-03-8.61865162E-07 1.45550136E-10-8.98571660E-15 2
2.20841165E+04-4.69833360E+00 2.55466200E+00 8.98219420E-03-6.37828482E-06 3
1.43714637E-09 1.68558728E-13 2.28891326E+04 9.46802441E+00 2.39966035E+04 4
253308-70-2
C(NN) Cyclo SIGMA=2 STATWT=1 IA=1.9163 IB=2.1406 IC=4.0568 Nu=1002,1140,
1613.5 REF=Burcat G3B3 HF298=580.58+/-4.31 kJ REF=ATcT C 2011 {HF298=581.19
C(NN) Cyclo T 8/12C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1
4.85658250E+00 2.14410586E-03-8.27860496E-07 1.40042107E-10-8.65506942E-15 2
6.80219682E+04-9.34890220E-01 4.28485802E+00-5.60170106E-03 2.82249254E-05 3
-3.34615361E-08 1.28576687E-11 6.86094640E+04 4.21780168E+00 6.98273260E+04 4
N/A
*C(O)N3 Formil Azide Radical SIGMA=1 STATWT=2 IA=4.6661 IB=20.4976
HF298=352.1+/-3.3 kJ REF=Maroshkin & Dorofeeva Comp Theor. Chem 991,(2012),182
CON3 Radical T 1/13C 1.O 1.N 3. 0.G 200.000 6000.000 B 70.03032 1
8.48005917E+00 4.37740666E-03-1.65815141E-06 2.77125147E-10-1.69886722E-14 2
3.92373737E+04-1.48191832E+01 3.12286635E+00 2.16723065E-02-2.46111519E-05 3
1.53310515E-08-4.05562165E-12 4.06423617E+04 1.23602769E+01 4.23476549E+04 4
509-14-8
C(NO2)4 Tetra-Nitro-Metane SYMNO = 4 Ia = 81.178919 Ib = 109.0935512
Ic = 119.96637 (Ir(NO2) = 5.96 ROSYM = 2 V(3)= 70. cm-1)x4
NU = 1985,1565,1213,1192(2),1146,1129,1015,791,701,687,672,646,640,594,562,
491,481,408,378,357,354,344,333,206,191,183,146,138. REF=A.BURCAT JPCRD 28,
(1999),63 HF298=19.69 kcal REF = Lebedev et. al. Russ. J. Phys. Chem. 49,
(1975), 1133 English Transl. Max Lst Sq Error Cp @ 1300 K 0.45%.
C(NO2)4 TetraNit T09/10C 1.N 4.O 8. 0.G 200.000 6000.000 B 196.03286 1
2.63008468E+01 9.03652563E-03-3.85048219E-06 6.80284605E-10-4.30022277E-14 2
2.32207761E+02-9.52094615E+01 1.46484919E+00 9.96113181E-02-1.39113639E-04 3
9.81021475E-08-2.79405036E-11 6.09256248E+03 2.79087388E+01 9.90833615E+03 4
143-33-9
NaCN(S) Calculated by B. McBride From JANAF 66 tables. HF298(S)=-90.709+/-1.3 kJ
Max Lst Sq Error N/A.
NaCN(III) g 8/01NA 1.C 1.N 1. 0.C 293.150 835.000 B 49.00721 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 8.30307499E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.33852847E+04-3.30605025E+01-1.09097229E+04 4
NaCN(L) g 8/01NA 1.C 1.N 1. 0.C 835.000 6000.000 B 49.00721 1
9.56111665E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.33789945E+04-4.02583171E+01 9.56111665E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.33789945E+04-4.02583171E+01-1.09097229E+04 4
630-08-0
CO CARBON-MONOXIDE CALCULATED FROM TSIV TABLE. REF=TSIV 79 HF298=-110.53+/-
0.17 kJ {HF298=-110.53+/-0.026 REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.12%.
CO RUS 79C 1O 1 0 0G 200.000 6000.000 A 28.01040 1
0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2
-0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3
0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4
12144-04-6
CO+ Ion From original Tables of Gurvich 1991. HF298=1247.812+/-0.0339 kJ
REF=ATcT A {HF298=1247.79+/-0.025 kJ REF=ATcT C 2011; HF298=1247.792 kJ
REF=Gurvich 91} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K
0.19%
CO+ ATcT AC 1.O 1.E -1. 0.G 298.150 6000.000 A 28.00955 1
2.93062935E+00 1.56033262E-03-6.16246355E-07 1.09957336E-10-6.66119284E-15 2
1.49147222E+05 7.33846730E+00 3.77061642E+00-2.01773246E-03 4.61081738E-06 3
-2.99175463E-09 6.06065045E-13 1.49006795E+05 3.38129783E+00 1.50076433E+05 4
12539-63-8
CO- Carbon Monoxide anion SIGMA=1 STATWT=2 We=1675 B0=1.594 REF=CCCBDB NIST
G3B3 calc HF298=36.2+/-3.1 kJ thermal electron REF=Ruscic ATcT D 2013.
{HF298=35.1+/-8. kJ thermal Electron REF=Burcat G3B3} Max Lst Sq Error Cp @
1300 K 0.30%.
CO- Carbon Mono T 3/16C 1.O 1.E 1. 0.G 298.150 6000.000 D 28.01065 1
3.40147909E+00 1.07855644E-03-4.07869442E-07 6.83336705E-11-4.19549151E-15 2
3.22916748E+03 4.83274117E+00 3.86225707E+00-3.37171694E-03 1.00326132E-05 3
-9.47632464E-09 3.08947557E-12 3.28079568E+03 3.28796670E+00 4.35383444E+03 4
463-58-1
COS CARBON OXIDE SULFIDE SIGMA=1 B0=0.20287 cm-1 NU=2055,863,520.4(2)
x11=-3.25 x12=-3.14 x13=-2.53 x22=2.35 x23=-14.56 x33=-11.59 G22=-1.99
W0=89.6 ALFA1=0.0006298 ALFAB2=-0.0003524 ALFAB3=0.0012262 D0=4.322E-08
I0=37000. STATWT=1 HF298=-141.7+/-2.0 kJ REF=Gurvich 91 {HF298=-138.4+/-1
kJ REF=JANAF 61} Max Lst Sq Error Cp @ 1300 K 0.35%.
COS g 5/01C 1.O 1.S 1. 0.G 200.000 6000.000 A 60.07610 1
5.37456093E+00 2.10411234E-03-7.76417533E-07 1.29745227E-10-7.92407725E-15 2
-1.89178351E+04-3.78473799E+00 1.77198991E+00 1.71486966E-02-2.73082140E-05 3
2.25553393E-08-7.34373482E-12-1.81328604E+04 1.36810097E+01-1.70424956E+04 4
124-38-9
CO2 CARBON-DIOXIDE SIGMA=2 B0=0.39027 NU=1333.5,667(2),2351 X11=-3.014
X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 G22=-1.422
Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268
Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 W0=51.834 ALPHA1=.00115
ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6 T0=30000 STATWT=3; T0=33000
STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2; REF=Gurvich Vol 2 1991 p.27
HF298=-393.51 KJ {HF298=-393.472+/-0.014 kJ REF=ATcT A} Max Lst Sq Error Cp
@ 1400 K 0.4%
CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 A 44.00980 1
0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2
-0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3
0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4
124-38-9
CO2 triplet CARBON-DIOXIDE SIGMA=2 STATWT=3 B0=0.39027 NU=1333.5,667(2),
2351 X11=-3.014 X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616
X33=-12.597 G22=-1.422 Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657
Y123=.0880 Y133=.0268 Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115
W0=51.834 ALPHA1=.00115 ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6
T0=30000 STATWT=3; T0=33000 STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2;
REF=Gurvich Vol 2 1991 p.27 HF298=49.6+/-2.4 kJ REF=Ruscic ATcT D 2013 Max
CO2 triplet T 7/15C 1.O 2. 0. 0.G 200.000 6000.000 C 44.00950 1
4.63163583E+00 2.75528764E-03-1.00951230E-06 1.65783961E-10-9.89682282E-15 2
4.26997628E+03-8.11235845E-01 2.35677354E+00 8.98459695E-03-7.12356158E-06 3
2.45918494E-09-1.43695535E-13 4.92160984E+03 1.09996541E+01 5.96547481E+03 4
12181-61-2
CO2+ Ion SIGMA=2 STATWT=2 T0=0 IB=7.359 Nu=1255,443.5,1469,488.1
T0=159.7 IB=7.359 Nu=1255,484.3,1469,552.5 T0=28581 STATWT=4 IB=7.359
Nu=1255,492.1(2),1469 T0=34678 STATWT=2 T0=45320 STATWT=2 REF=Gurvich 91
HF298=943.137+/-0.0226 kJ REF=ATcT A {HF298=944.688 kJ REF=Gurvich 1991}
CO2+ ATcT AC 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1
5.61292535E+00 1.89829915E-03-7.34595793E-07 1.23975514E-10-7.57691069E-15 2
1.11434930E+05-5.65136826E+00 3.39305595E+00 5.82300823E-03 4.37908607E-08 3
-4.68235128E-09 2.31552355E-12 1.12169944E+05 6.39037772E+00 1.13432626E+05 4
12181-61-2
CO2+ cation quartet SIGMA=2 STATWT=4 IA=0.8026 IB=5.6260 IC=6.4287
{HF298=1336.2+/-8. kJ REF=Burcat G3B3 all thermal electron} Max Lst Sq Error
Cp @ 1300 K 0.31%.
CO2+ quartet T 3/16C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1
5.51492662E+00 1.50113637E-03-5.83268150E-07 9.90708877E-11-6.14011215E-15 2
1.58538775E+05-2.34231063E+00 2.80775333E+00 8.89599682E-03-7.43155089E-06 3
2.17728116E-09 7.62452067E-14 1.59295249E+05 1.16741278E+01 1.60466462E+05 4
14485-07-5
CO2- SIGMA=2 STATWT=2 IB=7.359 (from CO2+) Nu=1254,714.1,1658.3 REF=Jacox
488.1 REF=CO2+ Gurvich HF298=345.88+/-2.33 kJ REF=ATcT C 2011 Max Lst Sq Error
Cp @ 1300 K 0.42%.
CO2- T 8/11C 1.O 2.E 1. 0.G 298.150 6000.000 D 44.01005 1
5.28310695E+00 2.21659294E-03-8.55733477E-07 1.44756912E-10-8.94681397E-15 2
-4.35365460E+04-4.76107593E+00 2.49677087E+00 8.70768834E-03-4.87280544E-06 3
-4.90571741E-10 9.38694480E-13-4.26874297E+04 9.97855828E+00-4.15995651E+04 4
791121-04-5
COO Dioxymethylidyne SIGMA=1 STATWT=1 IA=1.7039 IB=3.1622 IC=4.8662
Nu=1485,864,644.5 REF=Burcat G3B3 HF298=296.3+/-2.1 kJ REF=Ruscic ATcT D 2013
COO Dioxymethyl T 3/14C 1.O 2. 0. 0.G 200.000 6000.000 C 44.00950 1
5.46657120E+00 1.54746928E-03-6.00720760E-07 1.01977106E-10-6.31785884E-15 2
3.37113624E+04-2.90522711E+00 3.18455825E+00 5.36293066E-03 2.20597092E-06 3
-8.41226639E-09 4.16778553E-12 3.44438210E+04 9.43410799E+00 3.56364957E+04 4
N/A
COO+ Dioxymethylidyne cation doublet SIGMA=1 STATWT=2 IA=1302.5 IB=2.5207
IC=4.7148 Nu=1302.5,965,87.66 REF=Burcat G3B3 HF398=1444.+/-3.7 kJ
REF=Ruscic ATcT D 2013 {HF298=1417.4+/-8. kJ REF=Burcat G3B3 thermal electron}
COO+ Dioxymethy T 3/16C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1
5.76191635E+00 1.25361248E-03-4.87484334E-07 8.28358451E-11-5.13508230E-15 2
1.71716940E+05-2.04945301E+00 4.27616284E+00 2.76920005E-03 3.82331585E-06 3
-7.47009512E-09 3.20716164E-12 1.72253740E+05 6.25735047E+00 1.73672291E+05 4
N/A
COO- Dioxymethylidyne anion doublet SIGMA=1 STATWT=2 IA=1.098 IB=5.2823
IC=6.3805 Nu=1643,1387,705.5 HF298=-114.49+/-8. kJ thermal electron
REF=Burcat G3B3 Max Lst Sq Error 0.43%.
COO- anion T 3/16C 1.O 2.E 1. 0.G 298.150 6000.000 B 44.01005 1
4.81675559E+00 2.17061615E-03-8.35044683E-07 1.40931280E-10-8.69643515E-15 2
-1.55217803E+04 7.04558028E-01 3.63349507E+00 1.25012369E-03 8.43696361E-06 3
-1.13047208E-08 4.26870036E-12-1.49630093E+04 7.90858860E+00-1.37699035E+04 4
138832-57-2
CO2 cyclo C(OO) biradical Dioxyranylidene SIGMA=2 STATWT=1 IA=1.704
IB=3.1622 IC=4.8662 Nu=1485,864,644.5 REF=Burcat G3B3 HF298=189.78+/-1.71 kJ
CO2 cy C(OO) T 2/12C 1.O 2. 0. 0.G 200.000 6000.000 B 44.00950 1
5.46657136E+00 1.54746903E-03-6.00720641E-07 1.01977083E-10-6.31785729E-15 2
2.09000241E+04-3.59834582E+00 3.18455825E+00 5.36293068E-03 2.20597088E-06 3
-8.41226636E-09 4.16778552E-12 2.16324827E+04 8.74099016E+00 2.28251575E+04 4
N/A
C(OO)+ Dioxyranylidene cation SIGMA=2 STATWT=2 IA=2.1940 IB=2.5207
IC=4.7148 Nu=1302,965,87.66 HF298=1417.9+/-6. kJ REF=Ruscic ATcT D 2013
C(OO)+ CO2 Cycl T12/14C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1
5.76237370E+00 1.25317797E-03-4.87321875E-07 8.28089387E-11-5.13344356E-15 2
1.68577713E+05-2.74510845E+00 4.27533396E+00 2.77479800E-03 3.81311607E-06 3
-7.46231772E-09 3.20497497E-12 1.69114724E+05 5.56767424E+00 1.70533200E+05 4
16518-46-0
CO3- gas cation SIGMA=1 STATWT=2 IA=6.4813 IB=6.4996 IC=12.9809 NU=1318,
1312,1104.5,827,364,357 HF298=-580.74+/-8. kJ REF=Burcat G3B3 thermal electron
convention Max Lst Sq Error Cp @ 1300 K 0.40%.
CO3- gas T 1/12C 1.O 3.E 1. 0.G 298.150 6000.000 B 60.00945 1
7.34758057E+00 2.68967066E-03-1.04696388E-06 1.78029877E-10-1.10418552E-14 2
-7.25571192E+04-1.06758104E+01 2.89974919E+00 1.29850653E-02-6.35950012E-06 3
-2.85213660E-09 2.48409760E-12-7.12276260E+04 1.27958644E+01-6.98465694E+04 4
CO3Zn(s) Zinc Carbonate see ZnCO3
4095-13-0
CP CARBON PHOSPHIDE SIGMA=1 STATWT=2 Be=0.7985 We=1239.67 WeXe=6.86
ALPHAE=0.00597 De=1.33E-6 REF=Huber @ Herzberg 1977 (Webbook) HF298=121.531
+/-2. kcal REF=Burcat G3B3 {HF298=520.141+/-10. kJ REF=Gurvich 1991;
HF298=449.9+/-9 kJ REF=JANAF 1985} Max Lst Sq Error Cp @ 700 & 6000 K 0.19%.
PC radical G3B3 T 9/16P 1.C 1. 0. 0.G 200.000 6000.000 A 42.98446 1
3.81167489E+00 6.94831656E-04-2.69707886E-07 4.57766268E-11-2.83548555E-15 2
5.98922825E+04 3.87130475E+00 3.69699687E+00-2.88066310E-03 1.22892114E-05 3
-1.42971621E-08 5.47135664E-12 6.00992977E+04 5.37193905E+00 6.11564246E+04 4
74385-41-4
PC+ Carbon Phosphide cation SIGMA=1 STATWT=1 Be=0.80415 We=1247.63
HF298=1633.2+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @
1300 K 0.23%.
PC+ cation G3B3 T 9/16P 1.C 1.E -1. 0.G 298.150 6000.000 C 42.98391 1
3.78397833E+00 7.21875716E-04-2.79975261E-07 4.74937938E-11-2.94074125E-15 2
1.95174431E+05 3.32452880E+00 3.39682997E+00-5.98184638E-04 6.14763863E-06 3
-7.50330864E-09 2.82745651E-12 1.95400693E+05 5.91444315E+00 1.96427691E+05 4
90623-33-9
PC- Carbon Phoshide (Phosphorus Cyanide) SIGMA=1 STATWT=1 Be=0.749959
We=1185.81 HF298=218.166+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1300 K 0.22%.
PC- anion G3B3 T 9/16P 1.C 1.E 1. 0.G 298.150 6000.000 C 42.98501 1
3.84005169E+00 6.67857187E-04-2.59602346E-07 4.41003296E-11-2.73324636E-15 2
2.49705659E+04 3.09153611E+00 3.28074139E+00 2.36050782E-04 4.50711064E-06 3
-6.15078073E-09 2.41655154E-12 2.52217384E+04 6.46370388E+00 2.62391891E+04 4
2944-05-0
CS CARBON SULFIDE SIGMA=1 Be=0.820046 WE=1285.08 WEXE=6.44 WEYE=-.00077
ALPHAA1=.0059115 ALPHA2=-4.7E-06 DE=1.348E-06 BETA1=-3.6E-09 STATWT=1
T0=27661.0 WE=1135.1 WEXE=7.73 BE=0.7851 ALPHA1=.0072 DE=1.5E-06 STATWT=6
T0=31339.4 WE= 828.4 WEXE=4.85 WEYE=-.0056 BE=0.6489 ALPHA1=.006 DE=1.6E-06
STATWT=3 T0=35675. WE=795.6 WEXE=4.91 BE=.6367 ALPHA1=.0062 DE=1.6E-06
STATWT=6 T0=38681.9 WE=752.8 WEXE=4.95 BE=.6227 ALPHA1=.0062 DE=1.7E-06
STATWT=3 T0=38895.7 WE=1077.3 WEXE=10.66 BE=.7881 ALPHA1=.0092 DE=1.9D-06
STATWT=2. T0=39300. WE=665. BE=.57 STATWT=2.
T0=39345. WE=720. BE=.58 STATWT 1.
T0=56504. WE=462.4 WEXE=7.46 WEYE=-.108 WEZE=.0377 STATWT=1.
BE=.58 REF=Gurvich 91 HF298=278.55 kJ H0=275.307+/-3.8 kJ REF=Prinslow
JCP 94,(1991),3563 {HF298=279.9+/-0.85 kJ REF=Denis J Sulfur Chem 29,(2008),
327; HF298=280.3+/-25 kJ REF=JANAF76} Max Lst Sq Error Cp @ 2200 K 0.18%
CS g11/01C 1.S 1. 0. 0.G 200.000 6000.000 A 44.07670 1
3.76959667E+00 7.30980640E-04-2.42920716E-07 2.88070971E-11-5.21956199E-17 2
3.22498707E+04 3.42022942E+00 3.73124786E+00-3.09803648E-03 1.24828276E-05 3
-1.41633372E-08 5.33370965E-12 3.24420956E+04 4.54855088E+00 3.35016830E+04 4
75-15-0
CS2 CARBON DISULFIDE SIGMA=2 B0=0.1090917 cm-1 D0=1.12E-8 g22=-0.779
NU=664.465,395.982(2),1535.353 x11=-0.957 x22=0.940 x33=-6.54 x12=-2.261
x23=-6.45 x13=-7.685 W0=30.13 ALFAB1=0.000152 ALFAB2=-0.0002229
ALFAB3=0.0007117 STATWT=1 T0=24000. STATWT=3 T0=26187. STATWT=3.
T0=26500 STATWT=3. T0=28000. STATWT=3. T0=30200. STATWT=2.
HF298=116.7+/-1. KJ REF=Gurvich 91 {HF298=117.2 kJ REF=Dorofeeva JCED 56,
(2011),682; HF298=116.9 kJ REF=TRC 6/2001; HF298=116.7+/-1.3 kJ REF=Denis
J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 1200 K 0.25%
CS2 g 6/95C 1.S 2. 0. 0.G 200.000 6000.000 A 76.14270 1
5.94905043E+00 1.69288150E-03-6.74333823E-07 1.16460519E-10-6.37363519E-15 2
1.20171256E+04-6.17036834E+00 2.17230835E+00 1.81263444E-02-3.08080090E-05 3
2.65150564E-08-8.92801520E-12 1.28063739E+04 1.19826948E+01 1.40357038E+04 4
CSi Siliconcarbide see SiC
935656-80-7
CT Tritium Carbon Radical STATWT=2 We=1740. IB=0.5138 REF=Burcat G3B3 Poly-
nomials calculated from Tables of Haar Friedman @ Beckett NBS Monograph 20 1961
HF298=139.538+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 500 K ***1.08%****
CT Tritium Carbon T 7/12H 3.C 1. 0. 0.G 200.000 5000.000 C 15.02675 1
3.09928683E+00 1.64169789E-03-7.01108273E-07 1.37864017E-10-9.99411677E-15 2
6.92119317E+04 4.95145987E+00 3.79677103E+00-3.39522986E-03 1.16463625E-05 3
-1.26193333E-08 4.73917596E-12 6.91565531E+04 2.06170864E+00 7.02178471E+04 4
83972-34-3
CT3 Methyl T-3 SIGMA=3 STATWT=2 IA=IB=0.8806 IC=1.7613 Nu=2121(2),1817.5,
885.5(2),309 HF298=27.659+/-2 kcal REF=Burcat G3B3 Approximate Polynomial
Calculation Max Lst Sq Error Cp @ 1300 K 0.57%.
CT3 methyl T-3 T09/12C 1.T 3. 0. 0.G 200.000 6000.000 D 21.05885 1
5.06959928E+00 4.70749053E-03-1.76693950E-06 2.93499834E-10-1.79152689E-14 2
1.19489368E+04-4.23775974E+00 3.64280735E+00 5.78049604E-03 9.14283863E-07 3
-2.94222118E-09 8.90368798E-13 1.25727583E+04 4.05605519E+00 1.39184698E+04 4
676-95-9
CT4 Methane T-4 SIGMA=12 STATWT=1 IA=IB=IC=1.5963 Nu=2001.6(2),2000,1765,
921,889(3) HF298=-28.110+/-2 kcal REF=Burcat G3B3 Approximate Polynomial
Calculation Max Lst Sq Error Cp @ 1300 K 0.66%
CT4 methane T-4 T09/12C 1.D 4. 0. 0.G 200.000 6000.000 D 24.07490 1
5.73664932E+00 7.05178523E-03-2.67447870E-06 4.47273102E-10-2.74294526E-14 2
-1.67328596E+04-1.12910640E+01 3.18128682E+00 5.27125281E-04 3.34164805E-05 3
-4.37337155E-08 1.71426224E-11-1.53342500E+04 5.27441845E+00-1.41454205E+04 4
12070-12-1
CW Carbide of Tungsten Calculated from Tables of Barin 1989 HF298=-40.54 kJ
WC(cr) B 89W 1.C 1. 0. 0.C 298.150 2500.000 C 195.85070 1
4.38395102E+00 2.50167824E-03-1.16681807E-06 3.41490844E-10-4.23362836E-14 2
-6.36839364E+03-2.20014527E+01-9.59050567E-01 3.01941634E-02-5.54530681E-05 3
4.76474348E-08-1.54115137E-11-5.52886843E+03 2.43098098E+00-4.87581349E+03 4
12070-14-3
ZrC Zirconium Carbide From original JANAF Tables HF298(solid)=-196.648+/-13. kJ
REF=JANAF 64 HF298(liquid)=-118.88 kJ REF=JANAF 64 Max Lst Sq Error Cp @
300 K 1.0% @ 1100. K 0.50%
ZrC(cr) j12/64ZR 1.C 1. 0. 0.C 200.000 3805.000 C 103.23470 1
5.10293781E+00 2.16834351E-03-1.12683281E-06 3.07152366E-10-3.00678116E-14 2
-2.54096207E+04-2.60456350E+01-1.12574818E+00 3.38354104E-02-6.64954740E-05 3
6.40912569E-08-2.42646837E-11-2.43471377E+04 2.77082827E+00-2.36511833E+04 4
ZrC(L) j12/64ZR 1.C 1. 0. 0.C 3805.000 6000.000 C 103.23470 1
7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.88487273E+04-3.95342210E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.36511833E+04 4
12070-15-4
C2 singlet T0=0 SIGMA=2 STATWT=1 Be=1.7930 We=1854.71 WeXe=13.34
WeYe=-0.17 ALPHAE=0.0421 De=6.92E-6 REF=Hubert & Herzberg Webbook 2009 and
Gurvich 91 HF298=826.8+/-8. kJ REF=Karton & Martin Mol Phys 107,(2009),977
{HF298=828.374+/-0.3 kJ REF=ATcT C 2011; HF298=830.457+/-10 kJ
REF=Gurvich 91; HF298=815.9 kJ REF=Van-Orden Saykally Chem. Rev 98,(1998),2313}
C2 singlet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1
3.25289233E+00 1.23190307E-03-4.50354156E-07 7.49356656E-11-4.57925077E-15 2
9.83737348E+04 3.95859964E+00 3.69386038E+00-1.84767427E-03 5.23712984E-06 3
-3.83965401E-09 8.61135711E-13 9.83822318E+04 2.23677006E+00 9.94405213E+04 4
12070-15-4
C2 triplet T0=716.2 SIGMA=2 STATWT=3 Be=1.6324 We=1641.35 WeXe=11.67
ALPHAE=0.01661 De=6.44E-6 REF=Hubert & Herzberg Webbook and Gurvich 91
HF0=827.26+/-8. kJ REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977
C2 triplet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1
3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2
1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3
-8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4
12595-79-8
C2+ C2+ Ion CALCULATED FROM Gurvich 91 TABLES HF298=1980.05+/-9. kJ
HF0=1967.274 kJ REF=ATcT A {HF298=1981.1+/-2.4 kJ REF=ATcT C 2011;
HF298=2004.776+/-2 kJ REF=Gurvich 91} Thermal Electron Convention. Max Lst Sq
Error Cp @ 1300 K ***2.01%***
C2+ ATcT AC 2.E -1. 0. 0.G 298.150 6000.000 C 24.02085 1
1.47439016E+00 3.90861410E-03-1.15363246E-06 1.28522680E-10-4.37155174E-15 2
2.37827809E+05 1.56572276E+01 3.74442970E+00-2.75064113E-03 9.41709313E-06 3
-9.54483530E-09 3.48747653E-12 2.37083792E+05 3.70173307E+00 2.38143919E+05 4
12595-78-7
C2- Ion Calculated from Gurvich's 91 Tables HF298=505.3 +/-0.5 kJ REF=ATcT C
{HF298=489.77 kJ REF=B. McBride} Thermal Electron Convention. Max Lst Sq
Error Cp @ 1200 K 0.58%.
C2- T 6/11C 2.E 1. 0. 0.G 298.150 6000.000 A 24.02195 1
1.93431920E+00 3.35843857E-03-1.22109414E-06 1.88340207E-10-1.04534138E-14 2
6.02230411E+04 1.20432123E+01 3.82042825E+00-2.88165875E-03 8.21932931E-06 3
-7.32263671E-09 2.41408833E-12 5.97030088E+04 2.43184172E+00 6.07732747E+04 4
37297-57-7
C2Al Monoaluminum dicarbide SIGMA=1 STATWT=2 IB=14. Nu=1900,800,150(2)
HF0=670+/-35. kJ HF298=675.6 kJ Max Lst Sq Error Cp @ 1300 K 0.27%.
ALC2 tpis96AL 1.C 2. 0. 0.G 200.000 6000.000 C 51.00294 1
5.85589349E+00 1.59893490E-03-6.07058103E-07 1.01594941E-10-6.23349824E-15 2
7.93200732E+04-3.67543087E+00 4.49931187E+00 5.71627319E-03-6.30111283E-06 3
4.50113802E-09-1.47247852E-12 7.97093672E+04 3.32523894E+00 8.12574374E+04 4
749252-44-6
C2Br Bromoacetynyl Radical SIGMA=1 STATWT=2 IA= 0.687 IB=191.413 IC=192.100
NU=1699,609,238.6 HF298=149.06 kcal REF=Martin & Burcat JPC 108 (2004),7752
HF0=626.39 kJ Max Lst Sq Error Cp @ 1300 K 0.28%
C2BR T04/04C 2.BR 1. 0. 0.G 200.000 6000.000 B 103.92540 1
5.63149447E+00 1.35149684E-03-5.17926114E-07 8.72035662E-11-5.37264882E-15 2
7.31493364E+04 2.73049339E+00 3.72784585E+00 8.95599534E-03-1.43282460E-05 3
1.26601774E-08-4.46887642E-12 7.36036331E+04 1.21059784E+01 7.50094762E+04 4
624-61-3
C2Br2 DIBROMOACETYLENE SIGMA=2 IB=151.8586 Nu=2264,845,333(2),292,142.4(2)
HF298=322.05+/-3.45 kJ REF=ATcT C 2011 {HF298=80.14 kcal REF=Martin & Burcat
JPC 108 (2004),7752} Max Lst Sq Error Cp @ 1200 K 0.25%.
C2Br2 T 6/11C 2.BR 2. 0. 0.G 200.000 6000.000 B 183.82940 1
8.39108965E+00 1.99841963E-03-7.46939907E-07 1.23760780E-10-7.54233761E-15 2
3.60175461E+04-1.32670171E+01 4.11906993E+00 2.42469785E-02-4.74614882E-05 3
4.45811398E-08-1.57269122E-11 3.67663318E+04 6.46248110E+00 3.87334912E+04 4
124-73-2
C2Br2F4 1,2 DIBROMO TETRAFLUORO ETHANE, HALON 2402 SIGMA=2 STATWT=1 IA=39.3287
IB=160.8284 IC=170.0537 IR=26.4159 ROSYM=3 V(3)=5141.4 cm-1 estim
NU=1284,1237,1225,1158,1008,748,685,580,523,360,328,314,305,281,210,178,126
HF298=-196.72 kcal REF=Burcat G3B3 calc. {HF298=-189.0+/- 1.0 kcal
REF=Kolosov & Papina Russ. Chem. Rev 52,(1983),754). Max Lst Sq Error Cp @
1300 K 0.34%
C2Br2F4 DiBromo T 6/08C 2.BR 2.F 4. 0.G 200.000 6000.000 B 259.82301 1
1.69828987E+01 5.17137280E-03-2.15464865E-06 3.74964628E-10-2.34429690E-14 2
-1.05013299E+05-5.36194061E+01 3.83460475E+00 5.32699653E-02-7.33614493E-05 3
5.07597143E-08-1.41516905E-11-1.01949239E+05 1.14477439E+01-9.89927825E+04 4
777890-19-4 ##!!##
C2Br3 TRIBROMOVINYL RADICAL SIGMA=1 STATWT=2 IA=60.3526 IB=142.4985
IC=202.85297 Nu=1671,742,787,470,405,243,158.4,152.2,79.6 HF298=92.11 kcal
REF=Martin & Burcat JPC 108 (2004),7752 {HF298=372.04 kJ REF=Burcat G3B3 cal}
C2Br3 T11/03C 2.BR 3. 0. 0.G 200.000 6000.000 B 263.73400 1
1.10410172E+01 1.97324973E-03-7.65383213E-07 1.29884873E-10-8.04561971E-15 2
4.26969165E+04-1.96376081E+01 4.22906724E+00 3.26663033E-02-5.79628181E-05 3
5.02432370E-08-1.68050665E-11 4.40592174E+04 1.28181434E+01 4.63512871E+04 4
79-28-7
C2Br4 TERABROMOETHYLENE SIGMA=4 IA=131.96466 IB=152.0377 IC=284.0036
Nu=1573,885,773,643,489,272,248,214,189.4,144.3,116.3,56.2 HF298=45.43 kcal
REF=Martin & Burcat JPC 108 (2004),7752 {HF298=40.55 kcal REF=Burcat G3B3}
C2BR4 T11/03C 2.BR 4. 0. 0.G 200.000 6000.000 B 343.63800 1
1.37363260E+01 2.30038169E-03-8.96871866E-07 1.52690680E-10-9.47880890E-15 2
1.82943948E+04-3.32035520E+01 5.56028685E+00 3.66494584E-02-6.05261466E-05 3
4.93947860E-08-1.57953370E-11 2.00189683E+04 6.27251873E+00 2.28611331E+04 4
777890-20-7 ##!!##
C2Br5 PENTABROMOETHANE RADICAL SIGMA=3 STATWT=2 IA=198.2898 IB=225.4931
IC=290.7000 Ir=60.339 ROSYM=3 V(3)=2000 cm-1 Nu=1081,855,677,607,517,367,
254,203,199,156,142,137.4,107.7,81.3 HF298=67.7 kcal REF=Martin & Burcat
JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1200 K 0.16%.
C2BR5 T11/03C 2.BR 5. 0. 0.G 200.000 6000.000 B 423.54200 1
1.76288893E+01 6.60830066E-04-3.20496475E-07 6.11899398E-11-4.07154671E-15 2
2.83290269E+04-4.82304769E+01 7.27020629E+00 4.31652804E-02-7.08697245E-05 3
5.53591923E-08-1.68986132E-11 3.05063018E+04 1.88590203E+00 3.40677683E+04 4
594-73-0
C2Br6 HEXABROMOETHANE SIGMA=6 IA=264.1493 IB=306.1776 IC=306.1776 Ir=67.241
ROSYM=3 V(3)=20.89 kcal Nu=912,747(2),639(2),555,254.5,223,200(2),163.6(2),
134.3,132.5(2),100(2) HF298=39.55 kcal REF=Martin & Burcat JPC 108 (2004),
7752 {HF298=30.83 kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 1200 K
0.14%.
C2BR6 T11/03C 2.BR 6. 0. 0.G 200.000 6000.000 B 503.44600 1
1.94778939E+01 2.36200538E-03-9.24677034E-07 1.49363153E-10-8.77275567E-15 2
1.36096514E+04-5.73648381E+01 7.93869722E+00 5.44456034E-02-9.44881560E-05 3
7.78030724E-08-2.46434044E-11 1.58083744E+04-2.68266179E+00 1.99025559E+04 4
90894-95-4
C2Cl RADICAL SIGMA=1 STATWT=2 IB=13.5 NU=800,350(2),2050 HF0=530+/-50 kJ
REF=Gurvich 91 Max Lst Sq ErrorCp @ 1300 K 0.33 %
C2CL tpis91C 2.CL 1. 0. 0.G 200.000 6000.000 D 59.47410 1
5.62345247E+00 1.81046466E-03-6.84149720E-07 1.14161056E-10-6.99083668E-15 2
6.23457159E+04-3.76841577E+00 2.56697889E+00 1.60822995E-02-2.88793812E-05 3
2.62377907E-08-9.15075022E-12 6.29625270E+04 1.07488000E+01 6.42350627E+04 4
7572-29-4
C2Cl2 DICHLOROACETYLENE SIGMA=2 STATWT=1 IB=60.37 NU=2234,477,988,333(2),
172(2) HF298=233.78+/-1.81 kJ REF=ATcT C 2011 {HF298=226.6+/-14 kJ
REF=Manion JPCRD 31 (2002),123; HF298=209.6+/-42 kJ REF=JANAF) Max Lst Sq
Error Cp @ 1200 K 0.29%.
C2CL2 T 7/11C 2.CL 2. 0. 0.G 200.000 6000.000 B 94.92680 1
8.20096345E+00 2.20033405E-03-8.27541449E-07 1.37676897E-10-8.41408283E-15 2
2.54100300E+04-1.50180807E+01 3.50416058E+00 2.53542040E-02-4.77322483E-05 3
4.38904031E-08-1.53135005E-11 2.62876360E+04 6.96679710E+00 2.81171109E+04 4
598-88-9
C2Cl2F2 1,2-DichloroDifluoroEthylene-trans E SIGMA=2 STATWT=1 IA=19.7543
IB=56.2005 IC=75.9547 Nu=1785,1252,1209,870,641,538,422(2),365,290,177,135
HF298=-341.486 kJ HF0=-339.297 kJ REF=Burcat G3B3 calc {HF298=-324.1 kJ
REF=Gurvich 1991; HF298=-334.9 kJ REF=G3 calc Novak, JOC 65,(2000),5057} Max
C2Cl2F2 1,2-trans A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 B 132.92361 1
1.22451924E+01 3.78046914E-03-1.46578504E-06 2.48660756E-10-1.53990929E-14 2
-4.54146822E+04-3.27309402E+01 2.62914166E+00 4.10399887E-02-6.21784729E-05 3
4.85226879E-08-1.52202072E-11-4.32183738E+04 1.45010690E+01-4.10710346E+04 4
311-81-9
C2Cl2F2 1,2-DichloroDifluoroEthylene-cis Z SIGMA=2 STATWT=1 IA=27.4349
IB=45.4569, IC=72.8918 Nu=1774,1234,1183,954,561,527,431,413,346,330,168,147
REF=Gurvich 1991; HF298=-334.9 kJ REF=G3 calc Novak, JOC 65,(2000),5057} Max
C2Cl2F2 1,2-cis A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 B 132.92361 1
1.22715086E+01 3.75606497E-03-1.45678851E-06 2.47184023E-10-1.53096826E-14 2
-4.51855503E+04-3.28645807E+01 2.63832423E+00 4.13848978E-02-6.34470202E-05 3
5.01025619E-08-1.58761044E-11-4.29950573E+04 1.43921216E+01-4.08380453E+04 4
76-14-2
C2Cl2F4 1,2-DICHLOROTETRAFLUOROETHANE CCLF2-CCLF2 FC-114 SIGMA=2 STATWT=1
IA=38.1467 IB=73.7044 IC=81.8058 Ir=10.823 ROSYM=1 V(3)=3162. cm-1
HF298=-931.777+/-8. kJ REF=Burcat G3B3 {HF298=-900.4 kJ REF=TRC 6/89} Max Lst
Sq Error Cp @ 1200 K 0.44%.
C2CL2F4 FC-114 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 B 170.92041 1
1.78230581E+01 4.27531308E-03-1.87270602E-06 3.38678701E-10-2.17886615E-14 2
-1.18551706E+05-6.05622515E+01 2.35428081E+00 5.75870324E-02-7.66539810E-05 3
5.12573001E-08-1.40020771E-11-1.14745295E+05 1.68933931E+01-1.12066351E+05 4
374-07-2
C2Cl2F4 1,1-DichloroTeraFluoroEthane CCl2F-CF3 FC-114 A SIGMA=1 STATWT=1
IA=49.9746 IB=60.6097 IC=7588568 Ir=13.301 ROSYM=3 V(3)=3162. cm-1
1295,1273,1256,1149,943,873,726,585,548,494,394,388,324,309,262,195,178
HF298=-225.552+/-2 kcal REF=Burcat G3B3 calc. {HF298=-238. kcal REF=Thergas/
Benson} Max Lst Sq Error Cp @ 1300 K 0.43%
C2CL2F4 DiChlor T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 B 170.92041 1
1.77925381E+01 4.21023541E-03-1.83000469E-06 3.29838910E-10-2.11823248E-14 2
-1.19965746E+05-6.06620768E+01 2.36090040E+00 5.71773534E-02-7.51816906E-05 3
4.91950251E-08-1.30701629E-11-1.16173605E+05 1.66184744E+01-1.13501525E+05 4
90177-25-6
C2CL3 TRICHLOROVINYL RADICAL STATWT=2 IA=23.0537 IB=56.9032 IC=79.9569
NU=1712.5,860,826,584,451,389,264,196,132 HF298=237.68+/-8. kJ REF=Burcat G3B3
{HF298=190.28 kJ REF=TSIV 1979} Max Lst Sq Error Cp @ 1200 K 0.29%
C2CL3 RAD T 2/12C 2.CL 3. 0. 0.G 200.000 6000.000 B 130.37950 1
1.06436433E+01 2.37600846E-03-9.22162938E-07 1.56547887E-10-9.69958732E-15 2
2.50622329E+04-2.20413339E+01 2.93698645E+00 3.49410384E-02-5.79185119E-05 3
4.75991986E-08-1.53143744E-11 2.66854301E+04 1.51394622E+01 2.86892410E+04 4
76-13-1
C2Cl3F3 TRICHLOROTRIFLUOROETHANE CCl2F-CClF2 FC-113 SIGMA=1 STATWT=1
IA=59.6295 IB=79.0153 IC=84.7480 Ir=6.202 ROSYM=1 V(3)=1460 cm-1 (as in
CF3-CF2H) Nu=1226,1214,1129,1041,877,873,623,498,450,427,375,369.5,305(2),251,
177.6,164.4 HF298=-174.999+/-2 kcal REF=Burcat G3B3 {HF298=-705.8 KJ
REF=TRC 6/89; HF298= -726.8+/-4.3 kJ REF=Kolesov & Papina Russ Chem Rev. 52,
(1983), 425.} Max Lst Sq Error Cp @ 1200 K 0.29%
C2Cl3F3 CCL2F-CF T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 B 187.37471 1
1.83803460E+01 3.34278842E-03-1.41693917E-06 2.51014229E-10-1.59293207E-14 2
-9.45178994E+04-6.22024196E+01 2.33826059E+00 6.32158420E-02-9.04106718E-05 3
6.23600328E-08-1.69621834E-11-9.08857670E+04 1.67697509E+01-8.80624133E+04 4
354-58-5
C2Cl3F3 111-TRICHLORO 222-TRIFLUORO ETHANE CF3-CCl3 (FC-113A) SIGMA=1 STATWT=1
IA=64.9295 IB=76.9662 IC=76.9724 Ir=11.519 ROSYM=3 V(3)=3162.5 cm-1 calc by
Ruscic ***Cp bends down above 2000 K when internal rotation is calculated ***
Nu=1262(2),1243,913,820.5(2),704,550(2),422,358.4(2),265.5(2),261,178.3(2)
HF298=-759.145+/-8. kJ REF=Burcat G3B3 2003 {HF298=-740.5 KJ REF=TRC 6/89}
C2Cl3F3 CCL3-CF3 T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 B 187.37471 1
1.83386227E+01 3.72752259E-03-1.65550039E-06 3.01426912E-10-1.94679770E-14 2
-9.78629030E+04-6.24387417E+01 2.54280448E+00 6.08764967E-02-8.62331221E-05 3
6.07754537E-08-1.72690290E-11-9.41176258E+04 1.59691230E+01-9.13036318E+04 4
127-18-4
C2CL4 TETRACHLOROETHYLENE SIGMA=4 STATWT=1 IA=49.5486 IB=61.5247 IC=111.0734
Nu=1629,976,887,772,538,448,345,317,295,241,180,97.16 HF298=-21.064 kJ
REF=Burcat G3B3 calc {HF298=-12.13 KJ REF=TRC/87; HF298=-24.2+/-4.0 kJ
REF=Manion JPCRD 32 (2002),123.} Max Lst Sq Error Cp @ 1200 K 0.29%.
C2Cl4 T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 B 165.83220 1
1.32027522E+01 2.84270302E-03-1.10833520E-06 1.88694352E-10-1.17139630E-14 2
-7.05586076E+03-3.60905501E+01 3.11949409E+00 4.49195301E-02-7.36240531E-05 3
5.96895418E-08-1.89904125E-11-4.91858238E+03 1.26542200E+01-2.53344430E+03 4
79952-33-3
C2Cl4+ Tetrachloroethylene Cation SIGMA=4 STATWT=2 IA=48.4346 IB=59.8924
IC=108.3269 Nu=1349,1086,996,820,585,481,347,340,327,259,195.5,61.55
HF298=209.469+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.27%.
C2CL4+ Cation T10/14C 2.CL 4.E -1. 0.G 298.150 6000.000 B 165.83165 1
1.31833494E+01 2.88547263E-03-1.13019612E-06 1.92965815E-10-1.20018904E-14 2
1.00826302E+05-3.54712709E+01 3.58713416E+00 3.80178121E-02-5.26944584E-05 3
3.60084423E-08-9.79934028E-12 1.03048034E+05 1.19751700E+01 1.05408292E+05 4
7094-17-9
C2CL5 PENTACHLOROETHYL RADICAL STATWT=2 IA=74.5717 IB=90.2994 IC=114.6759
Ir=19.787 ROSYM=3 V(3)=264. cm-1 (as in C2HCl5 Ruscic 2003). NU=1127,956,780,
726,628,447,407,342,328,265,235,232,175.2,129 HF298=21.983+/-8. kJ REF=Burcat
G3B3 {HF298=39.0 kJ REF=TSIV 79} Max Lst Sq Error Cp @ 1200 K 0.20%
C2Cl5 Pentachl T03/10C 2.CL 5. 0. 0.G 200.000 6000.000 B 201.28490 1
1.62520195E+01 1.87037729E-03-7.49842407E-07 1.29830325E-10-8.14928062E-15 2
-2.76548298E+03-4.56861627E+01 3.91975280E+00 5.49682504E-02-9.27440565E-05 3
7.45660842E-08-2.32157955E-11-2.84949040E+02 1.33911785E+01 2.64390036E+03 4
354-56-3
C2Cl5F Pentachlorofluoromethane SIGMA=1 STATWT=1 IA=83.8260 IB=101.6007
IC=116.6007 Ir=19.787 ROSYM=3 V(3)=264. cm-1 (as in C2HCl5) Nu=1158,997,866,
831,765,713.5,498,406,389,376.5,312.5,283,268,230,225,171,162.5 HF298=-83.287
+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1200 K 0.23%.
C2CL5F G3B3 cal T 3/14C 2.CL 5.F 1. 0.G 200.000 6000.000 B 220.28330 1
1.85095284E+01 2.63556004E-03-1.05059051E-06 1.81290445E-10-1.13546042E-14 2
-4.81836968E+04-5.85978148E+01 3.31301958E+00 6.59410113E-02-1.07195735E-04 3
8.35965640E-08-2.53904261E-11-4.50362029E+04 1.46827467E+01-4.19114064E+04 4
67-72-1
C2Cl6 HEXACHLOROETHANE SIGMA=2(ext) STATWT=1 IA=99.0743 IB=IC=121.1808
IR=25.1120 ROSYM=3 V(3)=5796. cm-1 REF=Burcat G3B3 calc NU=975,431,170,675,
372,778(2),271(2),114(2),859(2),340(2),223(2) REF=Shimanouchi HF298=-161.11 kJ
HF0=-159.695 kJ REF=Burcat G3B3 calc
{HF298=-33.2 kcal REF=Chao, Rodgers, Wilhoit & Zwolinski JPCRD 3,(1974),141;
HF298=-148.2+/-5.7 kJ REF=Manion JPCRD 31 (2002),123.} Max Lst Sq Error Cp @
6000 K 0.19%.
C2Cl6 A 4/05C 2.CL 6. 0. 0.G 200.000 6000.000 B 236.73760 1
1.88630387E+01 3.24136618E-03-1.36977241E-06 2.36702848E-10-1.46489708E-14 2
-2.57902776E+04-6.06433678E+01 3.83016650E+00 6.99619400E-02-1.19578126E-04 3
9.72583947E-08-3.05156890E-11-2.28701227E+04 1.08683334E+01-1.94972404E+04 4
N/A
C2D Ethynyl-D Radical SIGMA=1 STATWT=2 B0=1.2067788 Nu=2537,1740,288(2)
T0=3800 STATWT=2 REF=Webbook 2012 HF0=561.364 kJ from HF0(C2H)=563.945 kJ
C2D Ethynyl-D1 T 7/12C 2.D 1. 0. 0.G 200.000 6000.000 B 26.03550 1
3.77412805E+00 4.08799850E-03-1.53158910E-06 2.46785297E-10-1.45658565E-14 2
6.68400454E+04 3.82403742E+00 3.70505151E+00 9.27867928E-03-1.98983684E-05 3
2.22791006E-08-8.80170617E-12 6.66853905E+04 3.14659005E+00 6.80665310E+04 4
1070-74-2
C2D2 ACETYLENE-D2 STATWT=1. SIGMA=2. IB=3.2838 NU=2701,1762,2439,505(2),
537(2) X11=15.43,X12=12.1,X13=58.78,X14=10.87,X15=6.92,X22=6.31,X23=.91,X24=
8.34,X25=.56,X34=5.54,X35=3.13,X44=-3.66,X45=7.7,X55=1.24,X33=14.3,G44=-0.75,
G55=-1.36 REF=SHIMANOUCHI HF0=53.22 KCAL derived from HF0 of C2H2 in JANAF
1971. MAX LST SQ ERROR CP @ 1300K 0.55% .
C2D2 Acetylene-D T11/09C 2.D 2. 0. 0.G 200.000 6000.000 B 28.04960 1
5.43109302E+00 4.61451102E-03-1.68086913E-06 2.73749047E-10-1.64839294E-14 2
2.48261107E+04-7.45454677E+00 7.69115398E-01 3.02646864E-02-5.82300963E-05 3
5.58802967E-08-2.00620022E-11 2.56202097E+04 1.38495556E+01 2.67811910E+04 4
4789-21-3
C2D2O KETENE-D2 SIGMA=2 IA=.5974 IB=9.1958 IC=9.7932 NU=2267,2120,1228,
927,2383,855,371,542,432 REF=B.MOORE &PIMENTEL JCP 38,(1963),2816 HF298=9.54
kcal derived from Benson's value for C2H2O MAX LST SQ ERROR CP @ 1300 K 0.54 %.
C2D2O Ketene-D2 T11/09C 2.D 2.O 1. 0.G 200.000 6000.000 B 44.04900 1
6.63170072E+00 6.01065320E-03-2.24042831E-06 3.70496741E-10-2.25472797E-14 2
2.21690444E+03-1.02684306E+01 2.06188828E+00 2.19424265E-02-2.72328947E-05 3
2.06081563E-08-6.62970131E-12 3.41366827E+03 1.27690773E+01 4.80068699E+03 4
683-73-8
C2D4 ETHYLENE-D4 STATWT=1. SIGMA=4. IA=1.1487 IB=3.793 IC=4.942 NU=2247,
1515,981,728,2289,1009,720,780,2345,586,2200,1078 REF=Shimanouchi HF298=30.27
kJ. REF=BURCAT 1980 MAX LST SQ ERROR Cp @ 1300K 0.65% .
C2D4 Ethylene-D4 T11/09C 2.D 4. 0. 0.G 200.000 6000.000 B 32.07781 1
6.41359127E+00 9.09777734E-03-3.40282342E-06 5.63990795E-10-3.43760618E-14 2
7.32434084E+02-1.27577600E+01 1.72375477E+00 1.44307251E-02 7.87514461E-06 3
-2.08718087E-08 9.48034415E-12 2.45247987E+03 1.34331375E+01 3.64062344E+03 4
1632-89-9
C2OD4 ETHANAL-D4 (ACETALDEHIDE-D4) STATWT=1 SIGMA=1 IA=2.4015 IB=9.7752
IC=11.109 IR=.64048 ROSYM=3 V(3)=1161. NU=2265,2130,2060,1737,1045,938,1028,
1151,747,436,2225,1028,573,670 HF298=-43.16 kcal. REF=CHAO,WILHOIT & HALL
Thermochim Acta 41,(1980),41 MAX LST SQ ERROR Cp @ 1300 K 0.60 %.
C2D4O Acetaldehy T11/09C 2.D 4.O 1. 0.G 200.000 6000.000 B 48.07721 1
8.86268945E+00 9.25580450E-03-3.48776403E-06 5.80903689E-10-3.55274285E-14 2
-2.54894094E+04-2.22457346E+01 1.63060332E+00 2.46818650E-02-8.69488649E-06 3
-7.92179012E-09 5.48031451E-12-2.32121410E+04 1.63445180E+01-2.17188313E+04 4
1632-99-1
C2D6 ETHANE-D6 STATWT=1. SIGMA=6. IA=2.0942 IB=IC=6.0986 REF=Brinkman &
Burcat 1979 NU=2083,1155,843,2087,1077,2226(2),1041(2),970(2),2235(2),1081(2),
594(2) REF=Shimanouchi Ir=0.5235 ROSYM=3 V(3)=2.87 kcal HF298=-110.68 kJ.
REF=BURCAT 1980 {HF298=-131.14+/-8.?kJ REF=Burcat G3B3 2003} MAX LST SQ ERROR
Cp @ 1300 K 0.67 % .
C2D6 Ethane-D6 T11/09C 2.D 6. 0. 0.G 200.000 5000.000 B 36.10601 1
7.82155625E+00 1.37254135E-02-5.11820398E-06 8.38922039E-10-5.06202933E-14 2
-1.72297081E+04-2.22819871E+01 1.61777433E+00 1.10671934E-02 4.24711481E-05 3
-6.47252457E-08 2.67861973E-11-1.45362551E+04 1.45812824E+01-1.33020467E+04 4
65844-97-5 and 64919-23-9 or 1681-47-6

C2D6N2 AZOMETHANE-D6 (CD3NNCD3) STATWT=1 SIGMA=2 IA=3.147 IB=24.215
IC=25.133 IR=0.765 ROSYM=3 V(0)=1700. NU=2234,2127,1569,1122,1044,1034,761,
523,2225,1027,803,2239,1049,896,261,2240,1115,1112,1051,921,900,304,(191,166
TORSIONAL FREQ) HF298=28.5 kcal. REF=PAMIDIMUKKALA,ROGERS &SKINNER JPCRD 11,
(1982),82 MAX LST SQ ERROR Cp @ 200 K 0.68 % .
C2D6N2 Azomethan T11/09C 2.D 6.N 2. 0.G 200.000 6000.000 B 64.11949 1
1.37217032E+01 1.34336059E-02-5.10940228E-06 8.56194827E-10-5.25856684E-14 2
8.27341216E+03-4.95773986E+01 2.89020118E+00 1.96281416E-02 4.62714140E-05 3
-8.14119563E-08 3.54717155E-11 1.23428851E+04 1.19006646E+01 1.43416750E+04 4
17222-37-6
C2D6O DIMETHYL-ETHER-D6 SIGMA=2 IA=3.2656 IB=11.2126 IC=12.3437 [Ir=0.9271
ROSYM=3 V(3)=951.3 cm-1]x2 NU=2248(2),2054(2),1059(6),1033,827,362,928,2202,
1162,872,2184,931 REF=KANAZAWA AND NUKADA Bull Soc Chim Japan 35,(1962),612
HF0=-45.9 kcal derived from HFO of C2H6O by Stull,Westrum & Sinke MAX LST SQ
ERROR @ 200 & 1300 K 0.63 %.
C2D6O dimeether T01/10C 2.D 6.O 1. 0.G 200.000 6000.000 B 52.10541 1
1.04077615E+01 1.30496338E-02-4.91668045E-06 8.18986720E-10-5.01138412E-14 2
-2.97797733E+04-3.14332679E+01 3.37986716E+00 1.30786744E-02 3.98833540E-05 3
-6.41158902E-08 2.70835823E-11-2.68927641E+04 9.54618357E+00-2.50653020E+04 4
22533-50-2 or 118449-56-2
C2F RADICAL STATWT=2 IB=7.8 NU=1100,400(2),2175 HF298=353.847 kJ REF=TSIV 91
C2F tpis91C 2.F 1. 0. 0.G 200.000 6000.000 C 43.01980 1
5.26094396E+00 2.14579712E-03-8.07509859E-07 1.34379596E-10-8.21353206E-15 2
4.07468230E+04-3.14254580E+00 2.70218031E+00 1.27931571E-02-2.04432188E-05 3
1.78526199E-08-6.17934124E-12 4.13318085E+04 9.33996365E+00 4.25578275E+04 4
689-99-6
C2F2 DIFLUOROACETYLENE SIGMA=2 STATWT=1 B=0.1169959 NU=2576,1372,801.5,
279.7(2),202.8(2) REF=Burcat G3B3 HF298=2.86+/-1.55 kJ REF=ATcT C 2011
{HF298=-147.+/-20 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.30%.
C2F2 T 7/11C 2.F 2. 0. 0.G 200.000 6000.000 B 62.01821 1
7.53993696E+00 2.75655100E-03-1.01925304E-06 1.67696082E-10-1.01706808E-14 2
-2.18678549E+03-1.32743125E+01 4.21917369E+00 1.74654857E-02-2.90187341E-05 3
2.55812733E-08-8.81243821E-12-1.48026999E+03 2.68488791E+00 3.43976975E+02 4
4605-17-8
C2F3 TRIFLUOROVINYL RADICAL STATWT=2 IAIBIC=5.2E-114 NU=925,1350,1250,1800,
500(2),250,550,300 HF298=-228.181+/-20 kJ REF=Gurvich 91 {HF298=-244 kJ
REF=Orlov Zaripov Lebedev Russ Chem Bul 47,(1998),621.} Max Lst Sq Error Cp
@ 1300 K 0.42%.
C2F3 tpis91C 2.F 3. 0. 0.G 200.000 6000.000 C 81.01661 1
9.28002368E+00 3.72628116E-03-1.44027826E-06 2.43838247E-10-1.50793717E-14 2
-3.08448687E+04-1.92329718E+01 2.41464240E+00 2.68291562E-02-3.39283388E-05 3
2.31906358E-08-6.71131007E-12-2.90990246E+04 1.53576825E+01-2.74437210E+04 4
116-14-3
C2F4 TETRAFLUOROETHYLENE FC-1114 SIGMA=4 IAIBIC=16300. NU=1872,1340,1337,
778,551,218,394,406,1186,190,508,558 HF298=-675.34+/-2.0 kJ REF=ATcT A
{HF298=-675.3+/-0.7 kJ REF=ATcT C 2011; HF298=-659.5+/-2.5 kJ REF=Gurvich 91;
HF298=-658.6+/-2.9 REF=JANAF 69 & TRC 94} HF298(s)=-829.48+/-0.6 kJ
REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.43%
C2F4 FC-1114 ATcT/AC 2.F 4. 0. 0.G 200.000 6000.000 B 100.01501 1
1.14178412E+01 4.59161071E-03-1.77520928E-06 3.00598731E-10-1.85921260E-14 2
-8.54207001E+04-3.16445526E+01 1.99308667E+00 3.84734406E-02-5.32322754E-05 3
3.92122720E-08-1.19302747E-11-8.31300869E+04 1.53134111E+01-8.12242694E+04 4
3369-48-0
C2F5 PENTAFLOROETHYL RADICAL SIGMA=1 STATWT=2 IA=22.7083 IB=353.123 IC=42.8379
Ir=5.727 ROSYM=3 V(3)=1460. cm-1 NU=1415,1309,1259,1211,1136,820,693,598,579,
504,413,359,213.5,201 HF298=-215.565+/-2 kcal REF=Burcat G3B3 {HF298=-213.0
kcal REF=Chen Rauk & Tschuikow-Roux JCP 95,(1991),2774; HF298=-212.66+/-1.3
kcal REF=Chen et al JPCRD 4,(1975),441} Max Lst Sq Error Cp @ 1300 K 0.37%
C2F5 PentaFluo T03/10C 2.F 5. 0. 0.G 200.000 6000.000 B 119.01342 1
1.45575510E+01 4.16794014E-03-1.72789494E-06 3.02375137E-10-1.90423730E-14 2
-1.13836077E+05-4.50857249E+01 2.35961717E+00 4.06759536E-02-3.97029086E-05 3
1.42583579E-08-3.10091084E-13-1.10664598E+05 1.70748780E+01-1.08475901E+05 4
76-16-4
C2F6 HEXAFLUOROETHANE (FC-116) SIGMA=6 STATWT=1 IA=29.9923 IB=IC=45.8147
IR=7.4980 V(3)=1595. cm-1 REF=Burcat G3B3 calc NU=1251(2),1250(2),1228,1117,
807,714,619(2),520(2),372(2),348,220(2) REF=Shimanouchi HF298=-1350.52+/-1.6 kJ
REF= ATCT C {HF298=-1351.52 kJ REF=Burcat G3B3 calc HF298=-1343.9=/- 5.0 KJ
REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.38%
C2F6 FC-116 T 6/11C 2.F 6. 0. 0.G 200.000 6000.000 B 138.01182 1
1.70284831E+01 4.64174937E-03-1.92155485E-06 3.37538839E-10-2.13452416E-14 2
-1.68769576E+05-5.98112608E+01 1.56503771E+00 5.10909623E-02-5.07167534E-05 3
1.88993955E-08-7.73770882E-13-1.64755649E+05 1.89556430E+01-1.62429295E+05 4
927-84-4
C2F6O2 CF3-OO-CF3 SIGMA=2 STATWT=1 IA=30.3582 IB=105.2872 IC=105.9607
[Ir(CF3)=12.2737 ROSYM=3 V(3)=1000. cm-1 est.]x2 Ir(CF3O-O)=20.446 ROSYM=1
V(3)=0. cm-1 est. Nu=1334,1313,1293,1261(2),1167,997,895,891,699,679,616,606,
600,555,482,435,425,342,228,213 HF298=-350.049 kcal REF=Burcat G3B3 calc
{F298=-360.2+/-3. kcal REF=Levy & Kennedy JACS 94 (1972) 3302} Max Lst Sq Error
Cp @ 1200K 0.32%
C2F6O2 CF3-O-O- T 7/11C 2.F 6.O 2. 0.G 200.000 6000.000 B 170.01062 1
2.13793914E+01 4.62585955E-03-1.89286532E-06 3.31185921E-10-2.09143364E-14 2
-1.83859193E+05-7.10291626E+01 1.44310163E+00 7.48245017E-02-9.87304349E-05 3
6.21661822E-08-1.52806934E-11-1.79149828E+05 2.81092702E+01-1.76150491E+05 4
2122-48-7
C2H ETHYNYL RADICAL SIGMA=1 STATWT=2 B0=1.457 NU=3328,372(2),1841 T0=4000
STATWT=4 B0=1.457 NU=3460,560(2),1850 REF=Kiefer, Sidhu, Kern, Xie,Chen,
Harding 1992 HF298=568.056+/-0.3 kJ REF=ATcT A {HF298=567.9+/-0.2 kJ
REF=ATcT C 2011; HF298=568.522+/-4 kJ REF= NIST Webbook 1999. HF298=567.4+/-1.5
kJ REF=Szalay Tajti & Stanton Mol Phys 103,(2005),xxx} MAX LST SQ ERROR Cp @
400 K 0.34 % .
C2H Ethynyl Rad T 5/10C 2.H 1. 0. 0.G 200.000 6000.000 B 25.02934 1
3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2
6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3
2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4
29075-95-4
C2H+ cation SIGMA=1 STATWT=1 B0=1.46767 Nu=[3195],1820,549.5(2) REF=Jacox,
Webbook 2009 + [] B3LYP/6-31G(d) HF298=1697.1+/-0.317 kJ REF=ATcT A 2005
{HF298=1945.6 kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst
Sq Error Cp @ 6000 K 0.30%.
C2H+ T 2/09C 2.H 1.E -1. 0.G 298.150 6000.000 B 25.02879 1
4.23429716E+00 2.79475104E-03-9.77589574E-07 1.54920407E-10-9.15197318E-15 2
2.02671788E+05-6.37233067E-01 2.62938832E+00 1.05009497E-02-1.60266725E-05 3
1.35780538E-08-4.48449225E-12 2.02979243E+05 6.91188454E+00 2.04113051E+05 4
29075-95-4
C2H- anion SIGMA=1 STATWT=1 B0=1.3851 Nu=3318,1770,505(2) T0=23950.
REF=Jacox Webbook 2009 HF298=274.776+/-0.493 kJ REF=ATcT A 2005 {HF298=274.7
+/-0.39 REF=ATcT C 2011; HF298=272.85 kJ REF=Burcat G3B3} Thermal Electron
C2H- T 2/09C 2.H 1.E 1. 0.G 298.150 6000.000 B 25.02989 1
4.31880163E+00 2.68206530E-03-9.31912174E-07 1.47096995E-10-8.57837115E-15 2
3.15981623E+04-9.01036401E-01 2.86299829E+00 9.78832219E-03-1.48395995E-05 3
1.25039918E-08-4.10823935E-12 3.18674415E+04 5.90883392E+00 3.30477683E+04 4
593-61-3
C2HBr BROMOACETYLENE SIGMA=1 IB=21.0049 NU=3325,2085,618(3),295(2)
HF298=275.88+/-2.12 kJ REF=ATcT C 2011 {HF298=67.50 kcal HF0=289.07 kJ
REF=Martin Burcat JPC 108 (2004),7752} Max Lst Sq Error Cp @ 1300 K 0.27%
C2HBr T 6/11C 2.H 1.BR 1. 0.G 200.000 6000.000 B 104.93334 1
6.63843588E+00 3.31215191E-03-1.16133396E-06 1.84423157E-10-1.09136217E-14 2
3.09398491E+04-8.55065894E+00 1.24163662E+00 3.18599297E-02-6.01323921E-05 3
5.47763742E-08-1.87827851E-11 3.18261654E+04 1.61625118E+01 3.31805482E+04 4
777890-18-3 ##!!##
C2HBr2 DIBROMOVINYL RADICAL SIGMA=1 STATWT=2 IA=1.3539 IB= 141.3108
IC=142.6657 NU=3156,1647,1167,714,692,684,222.7,168.3,151.5 REF=IR(NIST) +
B97-1/Aug-VTZ calc HF298=79.73 kcal REF=Martin Burcat JPC 108 (2004),7752
DIBROMOVINYL Rad T02/04C 2.H 1.BR 2. 0.G 200.000 6000.000 B 184.83734 1
8.72858939E+00 3.86564166E-03-1.40557002E-06 2.28856470E-10-1.37851228E-14 2
3.70537064E+04-1.22420089E+01 3.90735018E+00 2.01719356E-02-2.29185829E-05 3
1.32196024E-08-2.97657283E-12 3.82376740E+04 1.19225925E+01 4.01214648E+04 4
598-16-3
C2HBr3 TriBromoEthylene SIGMA=1 IA=53.9874 IB=141.5181 IC=195.5043
Nu=3102,1536,1218,835,770,704,[511,425,239.5,167(2),108.2] REF=NIST Webbook
2000 IR + B97-1/Aug-VTZ[] HF298=34.46 kcal REF=Martin Burcat JPC 108 (2004),
7752 Max Lst Sq Error Cp @ 1300 K 0.29%
C2HBR3 T02/04C 2.H 1.BR 3. 0.G 200.000 6000.000 B 264.74134 1
1.13478698E+01 4.29311143E-03-1.58086118E-06 2.59583491E-10-1.57282684E-14 2
1.33625344E+04-2.35492301E+01 3.77338993E+00 3.25157387E-02-4.40715090E-05 3
3.06046323E-08-8.51827665E-12 1.51034973E+04 1.38067404E+01 1.73408463E+04 4
143962-85-0
C2HBr4 1,1,2,2-Tetrabromoethyl Radical SIGMA=1 STATWT=2 IA=130.46699 IB=197.2737
IC=230.0634 Ired=34.053 ROSYM=1 V(3)=4571.cm-1 NU=3159,1242,1147,1119,831,
631,531,502,338,235,180,129.5,106.9,77.6 HF298=52.30+/-2 kcal HF0=65.64 kcal
REF=Martin Burcat JPC A 108 (2004),7752 Max Lst Sq Error Cp @ 6000 K 0.34%
C2HBR4 1,1,2,1 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 B 344.64534 1
1.43466439E+01 4.59266344E-03-1.90433791E-06 3.30906808E-10-2.06740879E-14 2
2.13543342E+04-3.30720905E+01 5.74443922E+00 3.53866220E-02-4.56980575E-05 3
2.94359085E-08-7.52371010E-12 2.33818229E+04 9.62682719E+00 2.63182316E+04 4
777890-21-8 ##!!##
C2HBr4 1,1,1,2-Tetrabromoethyl Radical CBr3CHBr SIGMA=1 STATWT=2 IA=120.5543
IB=194.2015 IC=209.6538 Ired=29.3667 ROSYM=3 V(3)=4571.cm-1 Nu=95.3,139,142,
183,230,233,396,433,566,659,770,115,1244,3214 HF298=58.23+/-2 kcal
HF0=65.64 kcal REF= Martin & Burcat JPC 108 A (2004),7752 Max Lst Sq
Error Cp @ 6000 K 0.31%
C2HBR4 1,1,1,2 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 B 344.64534 1
1.49021916E+01 4.09313174E-03-1.71942492E-06 3.00191012E-10-1.87917454E-14 2
2.42836440E+04-3.68514122E+01 5.49338769E+00 4.43775106E-02-7.21638780E-05 3
5.81949089E-08-1.83446315E-11 2.62232314E+04 8.36337126E+00 2.93023064E+04 4
75-95-6
C2HBr5 PENTABROMOETHANE STATWT=1 SIGMA=1 IA=194.3132 IB=194.3132
IC=290.9547 Ired=58.12 ROSYM=3 V(3)=4570.2 cm-1 NU=3191,1243,1158,1011,720,
709,621,590,476,241,200,196,160,146.2,142,110.4,105.1 HF298=27.03 kcal
REF=Martin Burcat JPC 108 (2004),7752 {HF298=9.9 kcal Benson est} Max Lst Sq
Error Cp @ 1300 K 0.30%.
C2HBR5 T02/04C 2.H 1.BR 5. 0.G 200.000 6000.000 B 424.54934 1
1.66081581E+01 5.06290581E-03-2.03596140E-06 3.48536490E-10-2.15900552E-14 2
7.94235843E+03-4.44034839E+01 6.69308019E+00 4.34129740E-02-6.15643594E-05 3
4.36743888E-08-1.22540346E-11 1.01402274E+04 4.11773919E+00 1.36019465E+04 4
593-63-5
C2HCl CHLOROACETYLENE SIGMA=1 STATWT=1 IB=14.76 Nu=3340.7,2110,756,604(2),
326(2) REF=Gurvich 91 HF298=228.99+/-1.04 kJ REF=ATcT C {HF298=227.29+/-8 kJ
REF=Burcat G3B3; HF298=213.8+/-42 kJ REF=JANAF; HF298=226.4+/-10 kJ REF=Manion
JPCRD 31,(2002),123.} Max Lst Sq Error Cp @ 6000 K 0.27%
C2HCL T 2/12C 2.H 1.CL 1. 0.G 200.000 6000.000 B 60.48204 1
6.53097134E+00 3.41057344E-03-1.19750540E-06 1.90362242E-10-1.12736805E-14 2
2.53105214E+04-9.41702620E+00 1.11105564E+00 3.10701253E-02-5.67940536E-05 3
5.06488266E-08-1.71128260E-11 2.62385382E+04 1.56170473E+01 2.75410096E+04 4
211235-51-7
C2HClF 1,1-ChloroFluoroVinyl Radical *CH=CFCl STATWT=2 SIGMA=1 IA=7.3539
IB=16.4588 IC=23.8128 NU=3347,1716,1101,822,608.5,578,519,403,359
HF298=24.348+/-4.kcal REF=Burcat G3B3 calc {HF298=20.8+/-10 kcal REF=NIST-94 ;
Thergas est=7.51 kcal (wrong) PM3=28.02 kcal AM1=29.74 kcal} Max Lst sq Error
Cp @ 1300 K 0.31%.
C2HCLF 1,1-CLF A12/04C 2.H 1.CL 1.F 1.G 200.000 6000.000 B 79.48044 1
8.50937039E+00 4.01863606E-03-1.45196186E-06 2.35520678E-10-1.41529004E-14 2
9.20079581E+03-1.56313584E+01 7.65226273E-01 3.63165689E-02-5.63440044E-05 3
4.42113186E-08-1.36516970E-11 1.08268804E+04 2.17621692E+01 1.22523194E+04 4
359-10-4
C2HClF2 1,1-CHCl=CF2 CLORO-DIFLUORO-ETHYLENE FC-1122 SIGMA=1 IAIBIC=1.2873E 113
NU=1745,3130,1333,1199,845,970,433,579,201,751,572,243 HF298=-334. KJ
REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.39%
C2HCLF2-1,1 RUS 79C 2F 2H 1CL 1G 200.000 6000.000 B 98.47945 1
0.99982378E+01 0.56213876E-02-0.20890705E-05 0.34507576E-09-0.20992736E-13 2
-0.43955643E+05-0.23448017E+02 0.20480403E+01 0.29590895E-01-0.28065357E-04 3
0.11297923E-07-0.10168634E-11-0.41870475E+05 0.17086656E+02-0.40170738E+05 4
30860-28-7
C2HClF2 cis-CHF=CFCl E-CLORO-DIFLUORO-ETHYLENE FC-1131 SIGMA=1
IAIBIC=1.2873E 113 NU=1716,3137,1326,1159,854,1112,361,480,224,776,523,255
T0=850 HF298=-323.569 KJ REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.33%
C2HClF2 cis T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 B 98.47885 1
1.07741254E+01 4.88393390E-03-1.81330472E-06 2.99400991E-10-1.82108802E-14 2
-4.29098362E+04-2.74852604E+01 1.87671484E+00 3.27524204E-02-3.28485477E-05 3
1.33543488E-08-1.00899170E-12-4.06671687E+04 1.75210551E+01-3.89161839E+04 4
2837-86-7
C2HClF2 trans-CFCl=CHF Z-CHLORO-1,2-DIFLUORO-ETHYLENE SIGMA=1 IAIBIC=1.2873E 113
NU=1708,3120,1290,1196,696,1150,397,578,200,776,467,310 T0=900
HF298=-323.103 KJ REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.33%
C2HClF2 trans T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 98.47885 1
1.08488223E+01 4.83112522E-03-1.79774228E-06 2.97275265E-10-1.81003117E-14 2
-4.28882200E+04-2.80545125E+01 1.50013546E+00 3.48641970E-02-3.70444919E-05 3
1.71553941E-08-2.31385454E-12-4.05625315E+04 1.90687968E+01-3.88601373E+04 4
354-25-6
C2HCLF4 1-CHLORO-1,1,2,2-TETRA-FLUORO-ETHANE (HCFC-124a) CCLF2-CHF2 SIGMA=1
STATWT=1 IA=27.7730 IB=46,2350 IC=57.1202 Ir=6.9 estim ROSYM=1 V(3)=2518.
cm-1 Nu=3125,1431,1413,1284,1203,1170,1144,988,838,635,551,450,420,346,316,242,
183 HF298=-217.112+/-2 kcal REF=Burcat G3B3 {HF298=-903.3 KJ REF=TRC 1989}
CF2H-CCLF2 FC-124AT 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 B 136.47565 1
1.50262669E+01 6.61107383E-03-2.66602912E-06 4.61258257E-10-2.88854389E-14 2
-1.15030488E+05-4.85186634E+01 3.34609369E+00 3.57200287E-02-2.29199635E-05 3
-1.17017318E-09 4.42769878E-12-1.11636940E+05 1.26127917E+01-1.09254377E+05 4
2837-89-0
C2HClF4 2-CHLORO-1,1,1,2-TETRAFLUORO-ETHANE (HCFC-124) CF3CHCLF SIGMA=1
STATWT=1 IA=26.6935 IB=47.9310 IC=58.7980 Ir=8.8797 calc ROSYM=3 V(3)=2448.
cm-1 NU=3144,1412,1334,1316,1243,1191,1138,880,809,690,566,519,442,370,316,233,
184 HF298=-222.446+/-2 kcal REF=Burcat G3B3 {HF298=-924.7 kJ REF=TRC 1989}
CF3-CHCLF FC-124 T 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 B 136.47565 1
1.52097725E+01 6.25423453E-03-2.50601164E-06 4.32828112E-10-2.70979924E-14 2
-1.17782417E+05-4.95513145E+01 2.97475072E+00 3.67988470E-02-2.30890845E-05 3
-2.75090865E-09 5.43012093E-12-1.14254187E+05 1.44090868E+01-1.11938534E+05 4
430-58-0
C2HCL2F Diclorofluoroethylene (FC-1121) Equilibrium Mixture of 1,1- cis & trans
as excited states. trans is 1,cis is 2 and 1,1 is 3. Sigma=1 IAIBIC=33400.
Nu=3115,1650,1274,1097,853,815,447,766,532,326,193(2) T0=84 IAIBIC=36700.
Nu=3106,1650,1239,1149,907,771,669,486,472,390,243,168 T0=1000. IAIBIC=39000.
Nu=3112,1661,1295,1152,974,798,668,465,446,284,262,206 HF298=-168.648 kJ
C2HCL2F tpis91C 2.H 1.F 1.CL 2.G 200.000 6000.000 B 114.93314 1
1.09691500E+01 4.73571534E-03-1.76548202E-06 2.92239127E-10-1.78047046E-14 2
-2.43192990E+04-2.66541318E+01 2.45417198E+00 3.09044162E-02-2.99536924E-05 3
1.12271273E-08-4.18205355E-13-2.21462432E+04 1.65457942E+01-2.02835765E+04 4
306-83-2
C2HCl2F3 2,2-DICHLORO-1,1,1-TRIFLUORO-ETHANE (HCFC-123) CF3-CHCL2 SIGMA=1
STATWT=1 IA=40.9044 IB=50.5190 IC=75.5598 Ir=10.302 calcd V(3)=2800. cm-1
est. ROSYM=3 Nu=3173,1359,1291,1271,1232,1172,874,810,764,666,548,516,374,348,
261,210,184 HF298=-181.035 REF=Burcat G3B3 {HF298=-743.9 KJ REF=TRC 89}
CF3-CCL2H FC-123 T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1
1.56625902E+01 5.87170026E-03-2.37405900E-06 4.12118722E-10-2.58820189E-14 2
-9.70174588E+04-5.08181942E+01 2.84643751E+00 4.16333276E-02-3.58348291E-05 3
9.82621644E-09 1.07531569E-12-9.35022937E+04 1.52680777E+01-9.10998291E+04 4
354-23-4
C2HCl2F3 1,2-DICHLORO-1,1,2-TRIFLUORO-ETHANE (HCFC-123a) CF2CL-CHCLF SIGMA=1
STATWT=1 IA=28.7570 IB=66.0981 IC=77.8201 Ir=12.132 calcd ROSYM=1
V(3)=1574. cm-1 estim HF298=-171.944+/-2. kcal {HF298=-710.0 kJ REF=TRC 89}
CF2Cl-CHCLF 123A T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1
1.57506532E+01 5.20068067E-03-1.99789614E-06 3.37030898E-10-2.07960407E-14 2
-9.23238608E+04-4.91888084E+01 3.09867538E+00 4.20665886E-02-3.74858060E-05 3
9.88731137E-09 1.70290326E-12-8.90078436E+04 1.54716537E+01-8.65250864E+04 4
812-04-4
C2HCl2F3 1,1-DICHLORO-1,2,2-TRIFLUORO-ETHANE CFCL2-CHF2 SIGMA=1 STATWT=1
IA=42.0756 IB=48.4184 IC=72.0226 Ir=8.3084 calc ROSYM=1 V(3)=2800 cm-1 est
Nu=3132,1415,1413,1232,1162,1147,983,857,817,560,454,405,345,333,270,226,174.5
HF298=-169.690+/-2 kcal REF=Burcat G3B3 {HF298=-702.1 kJ REF=TRC 89} Max Lst
Sq Error Cp @ 1300 K 0.48%.
C2HCl2F3 CFCL2C T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1
1.55610848E+01 6.09996908E-03-2.48135607E-06 4.31723583E-10-2.71382312E-14 2
-9.12515676E+04-4.88921795E+01 3.60739669E+00 3.93692225E-02-3.46985212E-05 3
1.16053898E-08-2.99204578E-13-8.79324545E+04 1.28637631E+01-8.53908360E+04 4
79-01-6
C2HCl3 TRICHLOROETHYLENE SIGMA=1 STATWT=1 IA=21.9872 IB=56.0249
IC=78.0121 NU=3356,1660,1293,923,835,807,627,470,386,278,205,173
HF298=-11.22 kJ REF=Burcat G3B3 {HF298=-19.1 kJ REF=TSIV 1979; HF298=-17.5
+/-3.0 kJ HF0=-14.0 kJ REF=Manion JPCRD 31 (2002),123} Max Lst Sq Error Cp @
1300 K 0.32%
C2HCl3 Trichloro T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 B 165.83220 1
1.07946029E+01 4.78341644E-03-1.75748500E-06 2.88222391E-10-1.74502071E-14 2
-5.24080882E+03-2.45413236E+01 2.52875646E+00 3.46949768E-02-4.51599761E-05 3
3.00517281E-08-8.02417876E-12-3.30277626E+03 1.64273194E+01-1.35013031E+03 4
23273-90-7
C2HCl4 TETRACHLOROETHYL RADICAL (CHCl2CCl2*) STATWT=2 SIGMA=1 IA=49.7712
IB=78.35509 IC=92.2811 IR=14.7906 ROSYM=1 V(3)=2580 cm-1 REF=Burcat G3B3
NU=1023,2984,812,778,706,618,1265,1210,382,326,314,279,231,168 REF=Skinner &
Rabinovich Bull Soc Chim Belg 82,(1973),305 HF298=21.82 kJ REF=Burcat G3B3
{HF298=45. KJ REF=THERM program} Max Lst Sq Error Cp @ 1300 K 0.36%
C2HCL4 CHCl2=CCl2 A04/05C 2.H 1.CL 4. 0.G 200.000 6000.000 B 166.84014 1
1.45236396E+01 4.29972946E-03-1.77166296E-06 3.07646634E-10-1.92515584E-14 2
-2.57510890E+03-4.04511621E+01 3.15151526E+00 4.41094266E-02-5.75511181E-05 3
3.73697567E-08-9.73947933E-12 1.63836575E+02 1.62607402E+01 2.62477813E+03 4
76-01-7
C2HCl5 Pentachloroethane STATWT=1 SIGMA=1 IA=73.7496 IB=88.8265 IC=115.0446
IR=19.787 ROSYM=3 V(3)=3788 CM-1 Nu=3005,1257,1212,1020,946,911,824,775,726,
586,[327,322,280,239,225,174.1,161.7] REF= Webbook 2000 IR+Burcat [] G3B3 calc.
HF298=-160.41 kJ HF0=-153.83 kJ REF=Burcat G3B3 calc
{HF298=-155.9 kJ REF=J. Manion JPCRD 31,(2002),123; HF298=-145. kJ REF=
Kirkbride J. Appl. Chem. 6, (1956),11-21.} Max Lst Sq Error Cp @ 6000 K 0.42%
C2HCl5 A04/05C 2.H 1.CL 5. 0.G 200.000 6000.000 B 202.29284 1
1.61889108E+01 6.02755857E-03-2.52297714E-06 4.42668370E-10-2.78828019E-14 2
-2.51861039E+04-5.01366047E+01 3.85594982E+00 4.56073672E-02-4.99565523E-05 3
2.45552722E-08-3.95375908E-12-2.20748312E+04 1.21373851E+01-1.92927785E+04 4
2210-34-6
C2HD Acetylene-D1 SIGMA=1 STATWT=1 IB=2.8315 Nu=3336,2584,1854,687(2),518(2)
REF=Shimanouchi 1972 NIST Webbook HF298=53.88 kcal REF=Burcat average of C2H2
and C2D2 Max Lst Sq Error Cp @ 700 K 0.16%.
C2DH Acetylene-D T 7/12C 2.D 1.H 1. 0.G 200.000 6000.000 C 27.04344 1
5.10652350E+00 4.65612914E-03-1.63865093E-06 2.60797377E-10-1.54544311E-14 2
2.52681249E+04-5.37628228E+00 7.67914460E-01 2.68331678E-02-4.67189551E-05 3
4.16149492E-08-1.41277317E-11 2.60289002E+04 1.47002327E+01 2.71133140E+04 4
2713-09-9
C2HF FLUOROACETYLENE SIGMA=1 IB=8.645 NU=3357,2239,1061,583(2),367(2)
HF298=104.419+/-0.93 kJ REF=ATcT C 2011 {HF298=41.69 HF0=41+/-25 kJ
REF=Gurvich 91; HF298=125.5+/-63 KJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K
0.30 %.
C2HF T 7/11C 2.H 1.F 1. 0.G 200.000 6000.000 B 44.02774 1
6.20949775E+00 3.69584855E-03-1.29973578E-06 2.06830940E-10-1.22578311E-14 2
1.04017383E+04-8.93525071E+00 1.30649331E+00 2.77924488E-02-4.86268691E-05 3
4.25956865E-08-1.42675759E-11 1.12860035E+04 1.39346815E+01 1.25586475E+04 4
34500-59-9
C2HF+ FluoroAcetylene SIGMA=1 STATWT=2 B0=0.32447 Nu=3363,2257,1168,642,
569.5,417,330 HF298=1195.77+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst
Sq Error Cp @ 6000 K 0.31%.
C2HF+ T 2/16C 2.H 1.F 1.E -1.G 298.150 6000.000 B 44.02719 1
6.08392680E+00 3.81321536E-03-1.34329275E-06 2.14017342E-10-1.26946315E-14 2
1.41680282E+05-7.64937651E+00 1.97036780E+00 2.20383738E-02-3.39357786E-05 3
2.71918578E-08-8.50964869E-12 1.42500354E+05 1.19687919E+01 1.43817254E+05 4
207602-04-8
C2HF2 CHF=CF*(E) DiFluoroEthyl Radical SIGMA=1 STATWT=2 IA=1.031 IB= 20.795
IC=21.826 NU=3052,1568,1260,1163,1049,685,518,298,296 HF298=-42.5+/-17.9 kJ
REF=Zachariah, Westmoreland, Burges, Tsang & Melius J. Phys. Chem. 100, (1996),
8737. Max Lst Sq Error Cp @ 1300 K 0.40%.
C2HF2 CHF=CF(E) T 6/02C 2.H 1.F 2. 0.G 200.000 6000.000 B 63.02615 1
7.87499232E+00 4.77134517E-03-1.76600789E-06 2.90903847E-10-1.76623863E-14 2
-8.08846630E+03-1.36036843E+01 3.08690083E+00 1.60213261E-02-7.49407266E-06 3
-3.65234768E-09 3.19176449E-12-6.67208283E+03 1.15973919E+01-5.11154596E+03 4
359-11-5
C2HF3 CHF=CF2 TriFluoroEthylene SIGMA=1 IAIBIC=5043. Nu=3150,1788,1362,1264,
1171,929,623,485,232,750,555,305 HF298=-487.84+/-8.21 kJ REF=ATcT C 2011
{HF298=-490.78 kJ REF=TRC 12/83; HF298=-491+/-9 kJ REF=Gurvich 91;
HF298=-485.6+/-14. kJ REF=Zachariah, Westmoreland, Burges, Tsang & Melius J.
Phys. Chem. 100, (1996),8737.} Max Lst Sq Error Cp @ 1300 K 0.43%.
C2HF3 CHF=CF2 T 6/11C 2.H 1.F 3. 0.G 200.000 6000.000 B 82.02455 1
9.56303811E+00 6.03922396E-03-2.24656246E-06 3.71316848E-10-2.25981353E-14 2
-6.23666082E+04-2.23573620E+01 2.00354119E+00 2.74140646E-02-2.30032301E-05 3
7.09389407E-09 1.96148641E-13-6.03000360E+04 1.65697402E+01-5.86733313E+04 4
354-33-6
C2HF5 PENTAFLUOROETHANE (HFC-125) SIGMA=1 IA=23.1057 IB=34.8656 IC=42.1831
IR=6.2020 ROSYM=3 V(3)=1460. cm-1 REF=Burcat G3B3 calc Nu=3008,1393,1309,1218,
1111,867,725,577,523,361,246,1359,1198,1145,508,413,216 REF=Chen et al JPCRD 4,
(1975),441 HF298=-1120.0 kJ REF=Burcat G3B3 calc {HF298=-264. KCAL REF=Chen
et al JPCRD 4 (1975),441}. Max Lst Sq Error Cp @ 1300 0.42%
C2HF5 A 4/05C 2.H 1.F 5. 0.G 200.000 6000.000 B 120.02136 1
1.45281312E+01 6.80984691E-03-2.67132939E-06 4.54433791E-10-2.81433657E-14 2
-1.40296859E+05-4.67174252E+01 2.56680624E+00 3.63877723E-02-1.93606756E-05 3
-9.02362714E-09 8.52266342E-12-1.36902027E+05 1.56968804E+01-1.34704270E+05 4
2612-62-6
HCCN singlet HC**-CN STATWT=1 SIGMA=1 [IA=0.1513 IB=7.6445 IC=7.6765]
NU=3229,1735,1178.6,[937],383,128,9 REF=Jacox Webbook 2009; [] Burcat G3B3
HF298=125.849+/-2. kcal REF=Burcat G3B3 {HF298=126.5+/-3. kcal REF=Poutsma et
al JPC A 106,(2002),1073} Max Lst Sq Error Cp @ 6000 K 0.32%.
HCCN singlet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 B 39.03608 1
5.97312873E+00 3.56298326E-03-1.27603687E-06 2.05620620E-10-1.22948660E-14 2
6.12120950E+04-5.07922603E+00 4.62983141E+00 4.31798004E-03 4.65184927E-06 3
-9.03601845E-09 3.88975861E-12 6.17319309E+04 2.58603630E+00 6.33293142E+04 4
2612-62-6
C2HN Triplet HC*=C=N* SIGMA=1 STATWT=3 IA=0.0320 IB=7.6445 IC=7.6765
Nu=3406,1800,1248,475,452,389 HF298=113.876+/-2. kcal REF=Burcat G3B3 calc
{HF298=115.6+/-5 kcal REF=Poutsma et al JPC A 1006,(2002),1073; HF0=609.241+/-
100. kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 1300 K 0.31%
HCCN Triplet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 B 39.03608 1
6.03819684E+00 3.42241197E-03-1.20689924E-06 1.92501169E-10-1.14296828E-14 2
5.52217510E+04-5.90235869E+00 2.66957824E+00 1.90287196E-02-3.17732835E-05 3
2.83581882E-08-9.84842149E-12 5.59019871E+04 1.01148044E+01 5.73143654E+04 4
4471-47-0
C2HNO CYANOKETENE NC-CHO SIGMA=1 STATWT=1 IA=1.2675 IB=16.7941 IC=18.0617
NU=3018,2347,1800,1425,1004,932,628,313,222 HF298=10.545 kcal HF0=10.994 kcal
REF=Burcat G2B3 Calc Max Lst Sq Error Cp @ 1300 K 0.48%
NCCHO T06/04C 2.H 1.N 1.O 1.G 200.000 6000.000 B 55.03548 1
6.42261995E+00 6.03502826E-03-2.21102350E-06 3.61593143E-10-2.18401729E-14 2
2.82171279E+03-6.42840578E+00 3.63362859E+00 1.18741728E-02-5.03742673E-06 3
-8.99834820E-10 1.01583787E-12 3.74108769E+03 8.57237760E+00 5.30641974E+03 4
32038-80-5
C2HNO2 Nitroacetylene HCC-NO2 SIGMA=1 STATWT=1 IA=6.4119 IB=18.5936
IC=25.0056 Nu=3494,2241,1632,1339,935,764,715,643,611,602,273,206 REF=Burcat
B3LYP calc HF298=66.6 kcal G3B3 calc REF=Politzer Lane Concha JPC A 108,
(2004), 3493-98 Max Lst Sq Error Cp @ 1300 K 0.39%.
HCCNO2 A 1/05C 2.H 1.N 1.O 2.G 200.000 6000.000 B 71.03488 1
9.24323493E+00 6.11883233E-03-2.22735280E-06 3.63050837E-10-2.18882152E-14 2
3.00082130E+04-2.07147538E+01 1.34403396E+00 3.33183494E-02-3.93939158E-05 3
2.41124634E-08-5.90505390E-12 3.19357897E+04 1.87890785E+01 3.35142299E+04 4
N/A (244294-17-5 for 1,1-Dinitroetylene radical)

C2H(NO2)2 1,2-Dinitroethylene-trans radical NO2-HC=C*NO2 SIGMA=1 STATWT=2
IA=15.5706 IB=64.8436 IC=70.3382 Ir(NO2)=5.8010 ROSYM=2 V(3)=1753 cm-1
(5.04 kcal) Ir(NO2)=5.8635 ROSYM=2 V(3)=1700 cm-1 Nu=3263,1744,1671,1586,
1375,1334,1237,910,889,817,790,701,656,627,553,465,307,228,117 HF298=78.489
kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.44%
NO2-HC=C*NO2 1 T 3/08C 2.H 1.N 2.O 4.G 200.000 3500.000 B 117.04042 1
1.65742874E+01 7.40297624E-03-2.99655898E-06 5.16982382E-10-3.22543486E-14 2
3.30993324E+04-5.45844892E+01 3.09928568E+00 3.91027214E-02-1.69246052E-05 3
-1.51336829E-08 1.13217137E-11 3.70090163E+04 1.61401993E+01 3.94969729E+04 4
53566-50-0
C2HN7O2 Cy 5-Azido-2-nitrotriazole SIGMA=1 STATWT=1 IA=18.0999 IB=148.8712
IC=166.9710 Ir(NO2)=5.96 ROSYM=2 V(3)=480. cm-1 Ir(N3)=4.17776 ROSYM=2
V(3)=800. cm-1 Nu=3641,2311,1657,1581,1523,1485,1411,1389,1294,1142,1119,1044,
1028,836,791,752,710,643,602,587,541,535,433,367,345,207,179,111 REF=Burcat
B3LYP/6-31G(d) HF298=121.6+/-3 kcal REF=Osmont Catoire et al C&F 151,(2007),
C2HN7O2 5-Azido T 5/13C 2.H 1.N 7.O 2.G 200.000 6000.000 B 155.07532 1
1.91642157E+01 1.33214159E-02-5.14133608E-06 8.63897515E-10-5.30265239E-14 2
5.35309055E+04-6.72720933E+01 3.05410367E+00 5.51941633E-02-3.95348129E-05 3
6.47426120E-09 2.96745122E-12 5.81624496E+04 1.67113683E+01 6.11911466E+04 4
51095-15-9
C2HO KETENYL RAD T0=0 SIGMA=1 STATWT=2 A0=34.99 B0=0.3640 C0=0.3602
NU=3371,2099,1249,568,506,511 T0=643 STATWT=2 B0=0.3597 Nu=3485,2108,1302,
398(2),522(2) T0=33423.92 STATWT=4 SIGMA=1 B0=0.324 Nu=3485,2338,1037,
416(2),365(2) REF=Osborn, Mordaunt, Choi, Bise, Neumark, JCP 106,(1997),10087
Molecular data for the ground states and nu1 and nu2 for the excited
states were taken from ab initio calculations of Szalay, Fogarasi, Nemes, Chem.
Phys. Lett. 263,(1996) 91. For the lowest non-linear level the CCSD(T)/PVTZ
basis set data were used except for the missing nu5 frequency which was taken
from EOMIP-CCSD/TZ2P (table 1). The Renner-Teller split yields a linear
conformation. For that conformation CCSD(T)/TZ2P data were used (table2). For the
excited state, nu1 and nu2 were taken from the EOM-IP/TZ2P data (table 3).
The remaining data for the excited state were taken from: Jacox JPCRD 27,(1998),
115-393. HF298=178.242+/-0.68 REF=ATcT A {HF298=177.97+/-0.59 kJ REF=ATcT C
2011; HF298=178.3+/-1.5 kJ REF=Szalay, Tajti & Stanton Mol Phys. 103,(2005),
xxx; HF298=42.4+/- 2.1 kcal REF=Oakes, Jones, Blerbaum & Ellison JPC 87,
(1983),4810} MAX LST SQ ERROR Cp @ 1300 K 0.31%
HCCO T 4/09H 1.C 2.O 1. 0.G 200.000 6000.000 B 41.02874 1
5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2
1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3
3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4
92056-63-8
C2HO+ Ketenyl Radical Cation HCC=O+ SIGMA=1 STATWT=1 IA=0.1345 IB=7.9521
IC=8,0866 Nu=3164,2189,1066.5,650,472,376 REF=Burcat G3B3 HF298=1147.93+/-2.4
Cp @ 6000 K 0.32%
C2HO+ HCC=O+ T 8/12C 2.H 1.O 1.E -1.G 298.150 6000.000 B 41.02819 1
5.82705786E+00 3.65723891E-03-1.30039641E-06 2.08437134E-10-1.24142257E-14 2
1.36032672E+05-5.16976803E+00 2.57683121E+00 1.79742137E-02-2.70853911E-05 3
2.18090024E-08-6.89473291E-12 1.36695732E+05 1.03779161E+01 1.38063458E+05 4
64066-01-9
C2HO- Ketenyl Radical Anion HCC=O- SIGMA=1 STATWT=1 IA=0.0744 IB=5.8959
IC=7.9703 Nu=3320,2133,1244,607,597,498 REF=Burcat G3B3 HF298=-53.565+/-0.85
kJ REF=ATcT C 2011 {HF298=51.28+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.33%.
C2HO- HCC=O- T 8/12C 2.H 1.O 1.E 1.G 298.150 6000.000 B 41.02929 1
5.60971366E+00 3.82836093E-03-1.35764427E-06 2.17297828E-10-1.29311469E-14 2
-8.44355861E+03-4.67310547E+00 2.23678465E+00 1.76979054E-02-2.49377162E-05 3
1.91894810E-08-5.90165782E-12-7.71067831E+03 1.16948748E+01-6.44235198E+03 4
N/A
C2HO3 KethynylPeroxide radical *O-O-CH=C=O SIGMA=1 STATWT=2 IA=1.6289
IB=34.1496 IC-35.7785 Ir(-OO*)=3.250 ROSYM=1 V(3)=272 cm-1 Nu=3274,2229,
1379,1176,1130,1016,615,535,474,441,191 HF298=18.442+/-2. kcal REF=Burcat G3B3
{HF298=19.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),17 } Max Lst Sq
Error Cp @ 6000 K 0.38%.
C2HO3 KetenylPer T 4/15C 2.H 1.O 3. 0.G 200.000 6000.000 B 73.02754 1
9.07428877E+00 5.94566862E-03-2.20056840E-06 3.58343812E-10-2.15111520E-14 2
5.88271686E+03-1.67356820E+01 3.74288491E+00 1.97626388E-02-1.25133311E-05 3
3.61174608E-12 2.16041728E-12 7.39552052E+03 1.10045242E+01 9.28032175E+03 4
79010-88-1
C2HS* Ethyne thio radical HCCS* SIGMA=1 STATWT=2 B0=0.194292 Nu=3486,1937,
803.5,616,419,351,286 HF298=86.215+/-2. kcal REF=Burcat G3B3 {HF298=87.39 kcal
REF=Green RMG 2013} Max Lst Sq Error Cp @ 700 & 1300 K 0.25%.
C2HS EthyneThio T 4/14C 2.H 1.S 1. 0.G 200.000 6000.000 B 57.09534 1
6.72447751E+00 3.19340362E-03-1.11010813E-06 1.75327390E-10-1.03378153E-14 2
4.11079447E+04-9.62283000E+00 1.58621295E+00 2.93643266E-02-5.39525066E-05 3
4.85274684E-08-1.65527388E-11 4.19953256E+04 1.41395403E+01 4.33848248E+04 4
2143-69-3
CH2C VINYLIDENE RADICAL SIGMA=2 STATWT=1 IA=0.29432 IB=2.17453 IC=2.46885
NU=3344,3239,1710,1288,787,444 REF=OSAMURA, SCHAFER, GRAY & MILER J.A.C.S. 103
(1981) 1904. HF298=412.272+/-0.61 kJ REF=ATcT C 2011 {HF0=414.489 kJ
REF=Chen, Jonas,Kinsey & Field J Chem Phys 91,(1989),3976; HF298=413.36+/-1.8
kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.35%.
C2H2 Vinylidene T 7/11C 2.H 2. 0. 0.G 200.000 6000.000 B 26.03728 1
4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2
4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3
-1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 4.95846418E+04 4
66295-36-1
CCH2- Vinylidene anion SIGMA=2 STATWT=2 IA=0.2799 IB=2.3390 IC=2.6189
Nu=2779,2688,[1485,1305],894,761 REF=Burcat G3B3 [] Jacox Webbook HF298=359.01
+/-1.87 kJ REF=ATcT A 2005 {HF298=357.947+/-0.8 kJ REF=ATcT C 2011;
HF298=354.58+/-8 kJ REF=Burcat G3B3 HF298=385+/-15 kJ REF=Ervin Gronert et al
JACS 112,(1990),5750} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300
K 0.53%.
C2H2- Vinylidene T 1/11C 2.H 2.E 1. 0.G 298.150 6000.000 B 26.03783 1
4.23406282E+00 5.23166129E-03-1.90207794E-06 3.09415962E-10-1.86174915E-14 2
4.14694210E+04 8.80206279E-01 2.71198095E+00 6.76920203E-03 1.34829762E-06 3
-5.17293129E-09 2.19789533E-12 4.20665582E+04 9.50496771E+00 4.31787321E+04 4
74-86-2
C2H2 ACETYLENE SIGMA=2 B0=1.1766 NU=3372.83,1973.8,3283.83,612.88(2),730.29(2)
X11=-18.57,X12=-13.09 X13=-102.39 X14=-16.54 X15=-10.85 X22=-7.92 X23=-2.83
X24=-12.70 X25=-1.38 X33=-30.95 X34=-8.22 X35=-8.68 X44=3.3 X45=-5.24 X55=-2.27
G44=-1.36 G55=3.45 ALPHA1=6.83E-3 ALPHA2=6.3E-3 ALPHA3=5.6E-3 ALPHA4=-1.3E-3
ALPHA5=-2.2E-3 D0=1.598E-6 T0=25000(3),35000(6),42198(1),50000(3),54116(1)
REF=TSIV HF298=228.2+/-0.8 kJ HF0=228.769 {HF298=228.32+/-0.15 kJ REF=ATcT C}
C2H2,acetylene g 1/91C 2.H 2. 0. 0.G 200.000 6000.000 A 26.03728 1
4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2
2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3
2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4
25641-79-6
C2H2+ Acetylen cation SIGMA=2 STATWT=2 IB=2.5385 Nu=3398,3298,1905,778,749,
711,600 REF=Burcat G3B3 HF298=1333.918+/-0.193 kJ REF=ATcT C 2011
{HF298=318.88+/-0.067 kcal REF=Ruscic ATcT A Table.} Thermal Electron
C2H2+ Acetylene T 9/11C 2.H 2.E -1. 0.G 298.150 6000.000 B 26.03673 1
4.73377797E+00 4.74945750E-03-1.61753088E-06 2.51560123E-10-1.46612317E-14 2
1.58688657E+05-3.80939790E+00 5.04052436E-01 2.41659024E-02-3.65855472E-05 3
2.88795470E-08-8.86135114E-12 1.59478506E+05 1.61450844E+01 1.60432545E+05 4
590-12-5
C2H2Br2 1,2-DiBromoEthylene trans SIGMA=2 STATWT=1 IA=1.646 IB=141.4881
IC=143.1342 NU=3260,3256,1648,1291,1193,940,761,749,676,218,201,176
HF298=23.73 kcal REF=Burcat G3B3 calc. {HF298=101.9+/-8. kJ HF0=121.55 kJ
REF=NIST 94 + THERGAS estimates} Max Lst Sq Error Cp @ 6000 K 0.35%
DIBROMOETHYLENE T03/04C 2.H 2.BR 2. 0.G 200.000 6000.000 B 185.84528 1
8.71830574E+00 6.46729755E-03-2.32172026E-06 3.74707113E-10-2.24292533E-14 2
8.95990052E+03-1.45931197E+01 3.92133171E+00 1.60428828E-02-1.49792112E-07 3
-1.49285034E-08 8.33024182E-12 1.04003743E+04 1.08945560E+01 1.22556831E+04 4
79-27-6
C2H2Br4 1,1-2,2-TetraBromoEthane CHBr2CHBr2 SIGMA=2 STATWT=1 IA=135.0897
IB=157.4620 IC=289.8120 Ir=44.767 ROSYM=3 V(3)=4505 cm-1 Nu=113,142.8,
179.7(2),221,267,575,607,652,694,1043,1151,1153,1169,1325,3196,3208 HF298=32.719
kJ REF=Burcat G3B3 {HF298=53.35 kJ HF0=89.89 kJ REF=PM3 calc} Max Lst Sq Error Cp
@ 6000 K 0.38%
CHBr2CHBr2 T 5/08C 2.H 2.BR 4. 0.G 200.000 6000.000 B 345.65328 1
1.38384295E+01 7.38727913E-03-2.84064783E-06 4.75293725E-10-2.90500582E-14 2
-1.05439074E+03-3.42535742E+01 5.80270227E+00 3.15075021E-02-2.75658232E-05 3
8.55036556E-09 5.36557671E-13 1.03106058E+03 6.66453492E+00 3.93515433E+03 4
50663-45-1
C2H2Cl CHCl=CH* Radical SIGMA=1 STATWT=2 IA=1.4503 IB=13.2980 IC=14.7483
Nu=3322,3230,1651,1241,843,805,649,648,350 HF298=274.767+/-8 kJ HF0=277.937 kJ
REF=Burcat G3B3 calc. {HF298=275. kJ REF=Gao,Marshall et al 6th Int. Conf.
Chem. Kinet NIST July 2005 p.131 exper.; HF298=262.75 kJ REF=NIST 94} Max
CHCL=CH* A 8/05C 2.H 2.CL 1. 0.G 200.000 6000.000 B 61.48998 1
6.57992662E+00 5.50498054E-03-1.93056595E-06 3.06672838E-10-1.81536735E-14 2
3.05524286E+04-7.26735678E+00 1.75764780E+00 2.07031239E-02-1.84481964E-05 3
6.31043021E-09 1.19854774E-13 3.17529714E+04 1.70686824E+01 3.30467417E+04 4
2317-91-1
C2H2ClF 1,1-ChloroFluoroEthylene SIGMA=1 STATWT=1 IAIBIC=3182.8 E-117 Nu=3064,
3016,1656,1383,1186,947,836,699,607,515,432,371 REF=Gurvich 1979+1991
HF0=-159.0+/-15 kJ HF298=-165.393 kJ Max Lst Sq Error Cp @ 1300 K 0.42%.
C2H2ClF 1,1-FCl T 9/02C 2.H 2.F 1.CL 1.G 200.000 6000.000 B 80.48868 1
8.38519082E+00 6.88965435E-03-2.50358771E-06 4.07384367E-10-2.45254671E-14 2
-2.31789264E+04-1.68056385E+01 9.12415579E-01 3.11141994E-02-3.24490541E-05 3
1.67416393E-08-3.16508383E-12-2.12920536E+04 2.09030401E+01-1.98920923E+04 4
75-35-4
C2H2Cl2 1,1-Dichloroethylene SIGMA=2 STATWT=1 IA=110.911595 IB=24.154963
IC=35.066515 NU=3130,3035,[1624,1390,1086,869],800,[614,593],460,372,299
HF298=2.2+/-1.4 kJ REF=NIST Webbook 2000, IR[] + Shimanouchi. HF Mansson et al
J. Chem Therm.3, (1971),547-551. {HF298=2.3+/-1.4 kJ REF=Gurvich 79}
Max Lst sq Error Cp @ 1300 K 0.39%.
C2H2CL2 1,1- T10/10C 2.H 2.CL 2. 0.G 200.000 6000.000 B 96.94328 1
8.72532719E+00 6.52036240E-03-2.35515054E-06 3.81702547E-10-2.29160447E-14 2
-3.05938603E+03-1.79281778E+01 1.09096136E+00 3.38226307E-02-4.14124457E-05 3
2.66327558E-08-6.88457658E-12-1.24748716E+03 1.99995964E+01 2.64597673E+02 4
540-59-0
C2H2CL2 Dichloroethylene. 1,1, cis, and trans isomers in equilibrium. 1,1, cis,
and trans isomers are included as excited states. 1,1 is state 1, cis is state
2, and trans is state 3. SIGMA 2. STATWT=1. IAIBIC=10170. Nu=1622.5,3045.8,
1389.6,604,304,675.6,3133.7,1086.1,795.8,372.5,868.6,456.3, T0=150. [state 2]
SIGMA=2 IAIBIC 10000. Nu=1593,3090,1190,720,173,876,406,3088,1303,857,571,697
T0=270. [state 3] SIGMA=2 IAIBIC 5100. Nu=1586,3083,1274,846,350,898,227,763,
3095.6,1200,828,250 HF298=3.410 kJ REF=Gurvich 91
C2H2CL2 T 5/10C 2.H 2.CL 2. 0.G 200.000 6000.000 B 96.94268 1
8.69447423E+00 6.54382105E-03-2.36250428E-06 3.82759308E-10-2.29733966E-14 2
-2.90045984E+03-1.66953847E+01 3.16930340E+00 2.08998746E-02-1.24510950E-05 3
-1.40963241E-09 3.02712632E-12-1.35237424E+03 1.19943240E+01 4.10126393E+02 4
23273-89-4
C2H2CL3 1,1,1-TrichloroEthane Radical CH2-CCl3 SIGMA=3 STATWT=2 IA=35.3711
IB=35.60371 IC=50.92429 Ir=0.293175 ROSYM=2 V(3)=1500.cm-1 NU=229.5,237,323,
338,355,517,557,673,681,1082,1143,1462,3198,3317 HF298=17.176+/-2. kcal
REF=Burcat G3B3 {HF298=78.62 REF=Melius CL72} Max Lst Sq Error Cp @ 1300 K
0.23%
C2H2Cl3 1,1,1-Tr T 8/08C 2.H 2.CL 3. 0.G 200.000 6000.000 B 132.39538 1
1.28814098E+01 4.84112794E-03-1.70531628E-06 2.71889852E-10-1.61421474E-14 2
4.16854880E+03-3.59731028E+01 9.01667949E-01 5.76069918E-02-9.43546438E-05 3
7.56031207E-08-2.34841675E-11 6.50926522E+03 2.10954179E+01 8.64324945E+03 4
1320-41-8 ??
C2H2F2 C2H2F2 DIFLUOROETHYLENE 1,1 & cis & trans in equilibrium REF=McBride
SIGMA=2 IAIBIC=963.624E-117 NU=1727.6,3057,3,1393,925.5,549.7,592,3174,
1300.8,954.3,437,803.5,609.6 T0=1920. SIGMA=2 Nu=1716,3122,1263,1015,237,839,
495,3136,1374,1130,769,756 IAIBIC=1021.74 T0=2170 Nu=1694,3111,1286,1123,548,
875,329,788,3144,1274,1159,341 IAIBIC=671. REF=Gurvich 1991 HF298=-336.4 kJ
C2H2F2 FC-1132A tpis91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1
8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2
-4.42668961E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3
-4.40973912E-09 3.38826355E-12-4.17798395E+04 1.82378552E+01-4.04593897E+04 4
75-38-7
C2H2F2 1,1-C2H2F2 1,1-DIFLUOROETHYLENE (FC-1132a) SIGMA=2 STATWT=1
IAIBIC=963.624E-117 Nu=1716,3122,1263,1015,237,839,495,3136,1374,1130,769,756
REF=Gurvich 91 HF298=-332.93+/-2.3 kJ REF=ATcT C 2011 {HF298=-336.4+/-4 kJ
HF0=-329.476 kJ REF=Gurvich 1991; HF298=-344+/-10 kJ REF=Cox & Pilcher 1970;
HF298=-334.0+/-0.84 kJ REF=Neugebauer & Margrave JPC 60,(1956),1318} Max Lst Sq
Error Cp @ 6000 K 0.44%
1,1-C2H2F2 T 6/11C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1
8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2
-4.38495534E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3
-4.40973912E-09 3.38826355E-12-4.13624968E+04 1.82378552E+01-4.00420470E+04 4
1630-77-9
C2H2F2 Cis-C2H2F2 Z-DIFLUOROETHYLENE SIGMA=2 IAIBIC=1021.74E-117 NU=1716,
3122,1263,1015,237,839,495,3136,1374,1130,769,756 HF298=-306.4+/-5 kJ
REF=Gurvich 91 Max Lst Sq Error Cp @ 6000 K 0.46%
1,2-C2H2F2-cis RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1
7.64662972E+00 7.55622756E-03-2.74600447E-06 4.46890910E-10-2.69075698E-14 2
-4.00302113E+04-1.46982798E+01 2.69825023E+00 1.23878271E-02 1.53768601E-05 3
-3.23557844E-08 1.47696831E-11-3.82972358E+04 1.28259603E+01-3.68632667E+04 4
1630-78-0
C2H2F2 Trans-C2H2F2 E-DIFLUOROETHYLENE FC-1132 SIGMA=2 IAIBIC=671.E-117
NU=1694,3111,1286,1123,548,875,329,788,3144,1274,1159,341 HF298=-303.6+/-5 kJ
1,2-C2H2F2-trans RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1
7.73658780E+00 7.46809856E-03-2.71232867E-06 4.41227895E-10-2.65588270E-14 2
-3.96779496E+04-1.52286382E+01 2.82321391E+00 1.39737055E-02 8.79179901E-06 3
-2.39558133E-08 1.12741216E-11-3.80129641E+04 1.17612525E+01-3.65144789E+04 4
3248-58-6
CF3CH2 Beta-TRIFLUOROETHYL RADICAL SIGMA=1. STATWT=2 IA=1.4637 IB=15.056
IC=15.413 Ir=0.2892 CALCULATED AS FREE ROTOR NU=3113,3024,1440,1294,1277,1192,
940,838,598,574,523,466,364,319 HF298=-123.6 kcal REF=Chen Rauk & Tschuikow-
Roux J. CHEM. PHYS. 93 (1990),6620 Max Lst Sq Error Cp @ 6000 K 0.4%.
C2H2F3 T05/10C 2.H 2.F 3. 0.G 200.000 6000.000 B 83.03249 1
1.04196726E+01 7.36770349E-03-2.69156205E-06 4.39589510E-10-2.65341109E-14 2
-6.62311443E+04-2.69446012E+01 1.33889893E+00 3.59382186E-02-3.61256389E-05 3
1.69890772E-08-2.63168642E-12-6.39072774E+04 1.90644764E+01-6.21975799E+04 4
811-97-2
C2H2F4 CF3-CFH2 1,1,1,2-TetraFluoroEthane HFC-134a SIGMA=1 STATWT=1 IA=15.280
IB=29.275 IC=29.690 Ir=2.409416 ROSYM=3 V(3)=1517.2 cm-1 NU=2990,2935,1464,
1427,1379,1298,1182,1103,973,885,842,665,549,539,408,352,225 HF298=-913.3+/-
17.5 kJ REF=Zachariah et al JPC 100,(1996),8737 exper vibr. + BAC/MP4 calc.
C2H2F4 HFC-134a T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 B 102.03089 1
1.25551115E+01 8.40186071E-03-3.12077291E-06 5.12284572E-10-3.10110291E-14 2
-1.14846319E+05-3.80374329E+01 2.29239681E+00 3.03108483E-02-5.33713985E-06 3
-2.19456612E-08 1.29970288E-11-1.11790431E+05 1.62830568E+01-1.09844116E+05 4
359-35-3
C2H2F4 CHF2-CHF2 1,1,2,2-TetraFluoroEthane HFC-134 SIGMA=2 STATWT=1 IA=15.594
IB=28.794 IC=32.762 IR=3.113463 ROSYM=3 V(3)=1517.2 cm-1 NU=2984,2975,1460,
1417,1393,1337,1205,1157,1131,1120,903,768,582,502,398,240,223 HF298=-883+/-5.5
kJ REF=Zachariah et al JPC 100,(1996),8737 BAC/MP4 calc. Max Lst Sq Error Cp
@ 6000 K 0.44%
C2H2F4 HFC-134 T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 B 102.03089 1
1.19960865E+01 8.98721146E-03-3.36363101E-06 5.54000254E-10-3.35654907E-14 2
-1.11106791E+05-3.53416069E+01 3.98924014E+00 1.72571738E-02 2.36853869E-05 3
-4.89142700E-08 2.21225708E-11-1.08315425E+05 9.12364634E+00-1.06235966E+05 4
590-26-1
C2H2I2 DiIodoethylene trans SIGMA=2 STATWT=1 IA=1.6594 IB=272.0178
IC=273.6767 Nu=3223,3220,1686,1281,1176,942,786,677,591,174,155,139 REF=Burcat
B3LYP/6-311G* HF298=207.43+/-0.43 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @
6000 K 0.35%
C2H2I2 DiIodoeth T 9/11C 2.H 2.I 2. 0.G 200.000 6000.000 B 279.84622 1
8.84243211E+00 6.28408711E-03-2.23947266E-06 3.59699502E-10-2.14602191E-14 2
2.16558236E+04-1.32794558E+01 4.26602579E+00 1.65013135E-02-4.40885176E-06 3
-8.74341578E-09 5.61021410E-12 2.29961870E+04 1.08271554E+01 2.49479524E+04 4
2932-82-3
C2H2N METHYLENECYANIDE RADICAL (CH2CN) STATWT=2. SIGMA=1. IA=0.289043
IB=8.1423051 IC=8.4313945 NU=3095,2995,1858,1410,1006,971,571,390,362
REF=MELIUS A66S HF298=61.61 KCAL HF0=62.27 kcal REF=Melius {HF298=61.60 kcal
REF=Tumanov Denisov Neftchimia 44,(2004),139; HF298=61.47 kcal REF=Janoscheck
Rossi IJCK 36,(2004),661} Max Lst Sq Error Cp @ 6000 K 0.42%
CH2CN Methyl-Cya T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 B 40.04402 1
6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2
2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3
9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4
70971-59-4
*CH2NC METHYLENEISOCYANIDE RADICAL STATWT=2 SIGMA=1 IA=0.2997 IB=7.4341
IC=7.7338 Nu=3299,3182,2042,1493,1140,1125,544,378,293 HF298=358.23 kJ
HF0=360.59 kJ REF=Janoschek & Rossi Int J Chem Kin 36,(2004),661 {HF298=326.4
+/-11.3 kJ REF=Berkowitz, Elison, Gutman JPC 98,(1994),2744.} Max Lst Sq Error
Cp @ 6000 K 0.41%.
CH2NC A12/04C 2.H 2.N 1. 0.G 200.000 6000.000 C 40.04402 1
5.74237273E+00 6.28074654E-03-2.21501557E-06 3.53105406E-10-2.09509914E-14 2
4.08948870E+04-4.10984142E+00 3.36758699E+00 1.31552658E-02-1.05147237E-05 3
5.55784400E-09-1.42571504E-12 4.15787507E+04 8.18621025E+00 4.30849202E+04 4
350610-21-8
C2H2NO Cyanoethoxy Radical NCCH2O* SIGMA=1 STATWT=2 IA=2.0417 IB=17.2593
IB=18.7911 NU=2976,2957,2371,1404,1348,1171,1078,902,599,589,335,225
HF298=41.974 kcal HF0=43.312 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp
@ 6000 K 0.48%.
NCCH2O RADICAL T06/04C 2.H 2.N 1.O 1.G 200.000 6000.000 B 56.04342 1
7.26373035E+00 7.91027386E-03-2.87373023E-06 4.67365314E-10-2.81206990E-14 2
1.81836123E+04-1.08309486E+01 2.96391901E+00 1.64646465E-02-3.33503209E-06 3
-8.15626290E-09 4.80224808E-12 1.95498379E+04 1.22143247E+01 2.11220163E+04 4
119437-64-8
C2H2NO2 Cyanoethylperoxy Radical NC-CH2-O-O* SIGMA=1 STATWT=2 IA=2.4622
IB=32.7369 IB=34.6635 NU=3147,3091,2384.1493,1379,1230,1192,996,984,946,521,
441,364,183,59.96 HF298=42.54 kcal HF0=44.24 kcal REF=Burcat G3B3 calc
NCCH2OO HF298 T06/04C 2.H 2.N 1.O 2.G 200.000 6000.000 B 72.04282 1
9.10481741E+00 8.95969753E-03-3.25670683E-06 5.29969111E-10-3.19048942E-14 2
1.77397623E+04-1.81425839E+01 4.25158957E+00 1.46469491E-02 9.70672093E-06 3
-2.46314402E-08 1.13320529E-11 1.94457826E+04 8.75950789E+00 2.14068370E+04 4
88055-17-8
C2H2(NO2)2 Di-Nitroethylene-trans(E) SYMNO = 2 STATWT = 1 IA = 13.5875
IB = 80.5878 IC = 94.1753 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 5.04 kcal)x2
NU=3398,3290,1732,1652,1644,1399,1398(2),1277,1217,1004,972.5(2),900,789,767,
702,643,580,421,295,169,155 HF298=9.788 kcal REF = BURCAT G3B3 calc
{HF298 = 14.2 kcal REF=NIST 94.} Max Lst Sq Error Cp @ 6000 K 0.49%.
C2H2(NO2)2 DI-N A 5/05C 2.H 2.N 2.O 4.G 200.000 6000.000 B 118.04836 1
1.65193214E+01 1.09827653E-02-4.28160802E-06 7.24664741E-10-4.47051889E-14 2
-1.84003069E+03-5.69855940E+01 4.46008116E+00 2.38752905E-02 3.45147187E-05 3
-7.10366591E-08 3.20870069E-11 2.35482654E+03 9.91351088E+00 4.92548472E+03 4
463-51-4
C2H2O KETENE SIGMA=2 A0=.940922 B0=.343370 C0=.330736 NU=3070.4,2152.6,
1387.5,1116,3158.7,977.8,439,587.3,528.4 REF=Duncan et al J Mol Spec 125,(1987)
196 HF298=-48.57+/-0.14 kJ REF=ATcT A {HF298=-11.4+/-0.4 kcal REF= Vogt,
Williamson & Beauchamp JACS 100 (1978),3478; HF298=-49.576 kJ REF=B McBride
NASA TP-2002-211556} MAX Lst Sq ERROR Cp @ 6000 K 0.43%.
CH2CO,ketene g 4/02C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1
5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2
-8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3
9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01-5.84267744E+03 4
463-51-4
C2H2O Ketene Triplet SIGMA=2 STATWT=3 IA=2.6472 IB=2.9644 IC=5.2575
Nu=3152,3127,1427,1164,1059,1007,973,860,836 REF=Burcat G3B3 HF298=179.5+/-1.3
kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 200 K 0.95%.
C2H2O Ketene tripT 3/16C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1
5.85352478E+00 6.36433782E-03-2.28944028E-06 3.70051857E-10-2.21752259E-14 2
1.90856303E+04-5.75552060E+00 3.33603707E+00-2.40636790E-03 4.68112877E-05 3
-6.39769684E-08 2.65123105E-11 2.04014195E+04 1.06703955E+01 2.15887647E+04 4
64999-16-2
C2H2O+ KETENE cation CH2=C=O+ SIGMA=2 STATWT=2 A=9.128 B=0.322 C=0.320
Nu=3255,3137,2275,1394,1054,1028,767,452,408 REF=CCCBDB NIST 2014 HF298=885.29
+/-0.15 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.42%
C2H2O+ CH2=CO+ T 8/14C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1
5.63043218E+00 6.38923060E-03-2.25551269E-06 3.59764959E-10-2.13533992E-14 2
1.04285545E+05-4.58768177E+00 1.94279766E+00 1.92493342E-02-2.06752271E-05 3
1.30514778E-08-3.46582101E-12 1.05198997E+05 1.38658945E+01 1.06475306E+05 4
32038-79-2
C2H2O ETHYNOL HCC-OH SIGMA=1 IA=0.121318 IB=8.4583675 IC=8.5796856
NU=346,383,523,600,1072,1232,2198,3339,3501 REF= M. JACOX JPCRD 19,(1990),1469
HF298=22.3+/-4.37 KCAL REF=Allendorf & C. Melius BAC/MP4 Sandia Database 2002.
{HF298=92.73+/-1.33 kJ REF=ATcT C 2011; HF298=21.536+/-2 kcal REF=Burcat G3B3}
HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1
6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2
8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3
3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4
84005-02-7
C2H2O+ Ethynol cation HCCOH+ SIGMA=1 STATWT=2 IA=0.1179 IB=8.5334 IC=8.6513
Nu=3480,3391,2209,1214.5,1176,612,597.6,437,353 REF=Burcat G3B3 HF298=1067.
+/-2.45 kJ REF=ATcT C 2011 {HF298=1058.17+/-8. kJ REF=Burcat G3B3} Max Lst
Sq Error Cp @ 6000 K 0.32%.
C2H2O+ Ethynol+ T 8/11C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1
6.22419418E+00 5.63172644E-03-1.93175416E-06 3.02068210E-10-1.76780163E-14 2
1.26059235E+05-2.38694310E+00 2.09974756E+00 2.29280293E-02-3.11240152E-05 3
2.32034452E-08-6.89865022E-12 1.26917134E+05 1.74900032E+01 1.28329872E+05 4
157-18-6
C2H2O Oxirene cy (CH=CH)O SIGMA=2 STATWT=1 IAIBIC=45.E-117 Nu=3150(2),1750,
1000,950,750,650,550,450 REF=Dorofeeva Thermochim. Acta 194,(1992),9
HF298=273.93+/-2.95 kJ REF=ATcT C 2011 {HF298=170. kJ REF=Dorofeeva ibid.}
C2H2O Oxirene T 8/12C 2.H 2.O 1. 0.G 200.000 6000.000 C 42.03668 1
6.66387826E+00 5.50885927E-03-1.94930083E-06 3.11493460E-10-1.85146249E-14 2
3.06700315E+04-1.06984702E+01 1.17381170E+00 2.51335506E-02-2.87272302E-05 3
1.63614667E-08-3.42518332E-12 3.19425693E+04 1.64915154E+01 3.31865618E+04 4
157-18-6
C2H2O Oxyrene-triplet (Ethylene oxide) triplet SIGMA=2 STATWT=3 IA=2.6472
IB=2.9643 IC=5.2575 Nu=3152,3127,1427,1164,1059,1007,973,860,836
C2H2O Oxyrene tripT 6/15C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1
5.85352476E+00 6.36433786E-03-2.28944030E-06 3.70051861E-10-2.21752261E-14 2
4.41261920E+04-6.44868452E+00 3.33603707E+00-2.40636790E-03 4.68112877E-05 3
-6.39769684E-08 2.65123105E-11 4.54419811E+04 9.97723146E+00 4.66293263E+04 4
94664-69-4
C2H2O+ oxirene cation O(CH=CH)+ SIGMA=2 STATWT=2 A=1.0502 B=1.0441
C=0.52357 Nu=3338,3264,1726.5,1193,1000.5,941,784.5,712,547 REF=Burcat G3B3
HF298=1112.34+/-5.3 kJ REF=Ruscic ATcT D 2013 {HF298=1105.17+/-8. kJ
C2H2O+ oxirene T 3/14C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1
6.07748494E+00 5.98705052E-03-2.11251412E-06 3.37039235E-10-2.00142228E-14 2
1.31364843E+05-7.43877180E+00 5.11164329E-01 2.44298682E-02-2.56676309E-05 3
1.39445324E-08-2.94888768E-12 1.32745361E+05 2.05431368E+01 1.33782989E+05 4
74936-20-2
C2H2O2 Ketene-ol OHCH=C=O SIGMA=1 STATWT=1 IA=1.7388 IB=18.0291 IC=19.5167
Ir(OH)=0.141953 ROSYM=1 V(3)=258.8 cm-1 Nu=3692,3194,2222,1443,1279,1188,
1046,686,590,497,291 HF298=-37.084 +/-2 kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 6000 K 0.39%.
C2H2O2 Ketene-ol T11/09C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1
7.25265886E+00 7.09713194E-03-2.49703662E-06 3.97702132E-10-2.35907799E-14 2
-2.14840657E+04-9.51330315E+00 3.35107651E+00 1.55375306E-02-4.45397177E-06 3
-6.25820983E-09 4.05044001E-12-2.03011991E+04 1.11760714E+01-1.86612868E+04 4
16005-17-7
C2H2O2 Ethyne-diol (Acetylene-diol) HOCCOH SIGMA=2 STATWT=1 IA=0.2566
IB=23.0068 IC=23.0240 Ir(OH)=0.09051 ROSYM=1 V(3)=0. one rotor only.
Nu=3687(2),2469,1393,1284,1246,818,355,339,328,212 HF298=-6.681+/-2 kcal
REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 0.29%.
C2H2O2 HOCCOH T12/09C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1
7.72169310E+00 6.36506216E-03-2.16196388E-06 3.35928348E-10-1.95761664E-14 2
-6.14618954E+03-7.16586536E+00 4.39325253E+00 1.78015703E-02-1.81564391E-05 3
1.11664618E-08-2.96370197E-12-5.32331950E+03 9.51277067E+00-3.36199054E+03 4
N/A
C2H2O2 HOCH*C*=O This bi- Radical probably does not exist and in therms of the
G3B3 ab-initio method it is the same as the previous specie HOCH=C=O.
107-22-2
C2H2O2 (CHO-CHO) Trans-Cis-GLYOXAL SIGMA=2 T0=0 (trans) STATWT=1
IAIBIC=504.42 ROSYM=1 Brot1=4.213 Brot2=-1.117 Brot3=0.421 Brot4==0.126
Brot5=0.040 Brot6=-0.015 ROSYM=1 V(1)=1588. V2=1140. V(3)=-59.0 V(4)-110.9
V(5)=40. V(6)=0 NEL=150 REF=Dorofeeva JPCRD 30,(2001),475 NU=2843,1744,
1353,1066,551,801,1048,2835,1732,1312,339 REF= SCUSERIA & SCHAEFER JACS 111,
(1989),7761
T0=1555. (Cis) SIGMA=2 STATWT=1 IAIBIC=710.17 (No internal rotation for the
cis exited state B. McBride and Zeleznik) Nu=2841,1746,1369,827,284.5,1050,750,
2810,1761,1360,825,10**10 (for the missing frequency or rotation!)
HF298=-212.082+/-0.8 kJ REF=Dorofeeva JPCRD 30,(2001),475 & ATcT A HF0=-213.38
kJ {HF298=-212.0+/-0.79 KJ REF=Fletcher & Pilcher Trans Faraday Soc 66(1970),
794} HF298=-193.249+/-0.8 for Cis only REF=ATcT A Max Lst Sq Error Cp @
1300 K 0.48%
O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1
8.72506895E+00 6.33096819E-03-2.35574814E-06 3.89782853E-10-2.37486912E-14 2
-2.91024131E+04-2.03903909E+01 4.68412461E+00 4.78012819E-04 4.26390768E-05 3
-5.79018239E-08 2.31669328E-11-2.71985007E+04 4.51187184E+00-2.55074562E+04 4
42879-41-4
C2H2O2 Oxyranone Ethylene-oxide-Ketone CH2(-O-)-C=O SIGMA=1 STATWT=1
IA=3.3398 IB=10.4862 IC=13.2532 Nu=3240,3143,2034,1510,1207,1129,1073,1000,
954,728,535,491 HF298=-177.916 kJ HF0=-170.374 kJ REF=Burcat G3B3 calc
{HF298=-190+/-10 kJ BAD VALUE Rodriquez Williams JCS Perkin Trans 2,(1997),953}
C2H2O2 Oxyranone A 3/05C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1
6.91336960E+00 8.18722427E-03-2.96773847E-06 4.82153718E-10-2.89963354E-14 2
-2.43827377E+04-1.12906510E+01 2.28414754E+00 1.08506892E-02 2.00544938E-05 3
-3.70111422E-08 1.64078245E-11-2.26733657E+04 1.49008612E+01-2.13982823E+04 4
298-12-4
C2H2O3 Glyoxalic/Glioxylic acid O=COH-CH=O SIGMA=1 STATWT=1 IA=7.6418
IB=18.3040 IC=25.9458 Nu=3589,3038,1878,1812,1406,1360,1229,1000,89,706,688,
565,500,291,179 HF298=-114.14+/-2. kcal REF=Burcat G3B3 {HF298=-111.3+/-3.
kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686; HF298=-112.7 REF=RMG}
O=COH-CH=O Glyox T10/14C 2.H 2.O 3. 0.G 200.000 6000.000 B 74.03548 1
8.97695863E+00 9.01872104E-03-3.26862984E-06 5.31164766E-10-3.19546535E-14 2
-6.11200660E+04-1.99865134E+01 2.35174440E+00 2.38318394E-02-9.29764340E-06 3
-6.57287353E-09 4.91319304E-12-5.91047598E+04 1.51119595E+01-5.74371502E+04 4
144-62-7
C2H2O4 HO-CO-CO-OH Oxalic Acid. SIGMA=2 STATWT=1 IAIBIC=11950. E-117
IR=3.6454 V(1)=700. cm-1 ROSYM=1 NU=3484(2),1826,1800,1423,1278,1195,1127,
851,815,666,651,608,563,460,405,264 REF=Dorofeeva et al JPCRD 30 (2001),475
HF298=-721.37+/-2.1 kJ REF=ATcT A {HF298=-731.8+/-2.0 kJ HF0=-721.2+/_2.0 kJ
REF=Dorofeeva et al JPCRD 30 (2001),475} Max Lst Sq Error Cp @ 1300 K 0.41%
C2H2O4 Oxalic ac T 1/11C 2.H 2.O 4. 0.G 200.000 6000.000 B 90.03488 1
1.12722652E+01 9.20912718E-03-3.36003185E-06 5.44513077E-10-3.26156659E-14 2
-9.11842566E+04-2.98400221E+01 1.32062401E+00 4.15622114E-02-4.46405609E-05 3
2.51281741E-08-5.73719072E-12-8.86539815E+04 2.04222500E+01-8.67603743E+04 4
53750-02-0
C2H2S EthyneThiol HCCSH SIGMA=1 STATWT=1 IA=0.2918 IB=15.2732 IC=15.5642
Nu=3494,2651,2179,990,711.5,676,517,329,276 HF298=61.607+/-2. kcal REF=Burcat
G3B3 {HF298=61.82 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.33%
C2H2S EthyneThio T 4/14C 2.H 2.S 1. 0.G 200.000 6000.000 B 58.10328 1
6.92794156E+00 5.19981288E-03-1.82061587E-06 2.88781167E-10-1.70732292E-14 2
2.85528285E+04-9.40974948E+00 1.70047271E+00 3.06364811E-02-5.11678167E-05 3
4.38534037E-08-1.44436944E-11 2.95051987E+04 1.50223727E+01 3.10016691E+04 4
18555-26-5
C2H2S3 1,3-Dithiethane-2-thione S=CH-S-CH=S SIGMA=2 STATWT=1 IA=13.3434
IB=72.2291 IC=85.5725 Nu=3127,3123,1329,1299,1074,1066,844,809.5,744,674,429,
287,173,132,123 HF298=56.059+/-2. kcal REF=Burcat G3B3 {HF298=56.89 kcal
REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.34%.
C2H2S3 S(-CH=S)2 T 4/14C 2.H 2.S 3. 0.G 200.000 6000.000 B 122.23528 1
1.14961938E+01 6.75543007E-03-2.44811251E-06 3.97723407E-10-2.39203034E-14 2
2.39141692E+04-2.89992022E+01 3.80965482E+00 2.62820717E-02-1.32185812E-05 3
-7.45579713E-09 6.75996623E-12 2.60341464E+04 1.08779891E+01 2.82098231E+04 4
2669-89-8
C2H3 VINYL-RAD STATWT=2. SIGMA=1. A0=7.49 B0=1.07 C0=0.93 Nu=3265,3190,
3115,1670,1445,1185,920,825,785 REF=Ervin JACS 112 (1990),5750} HF298=296.58
+/-0.92 kJ HF0=300.867 kJ REF=ATcT A {HF298=297.272+/-0.5 kJ REF=ATcT C;
HF298=299.74+/-5 kJ REF=Ervin JACS 112,(1990),5750; also Kromkin Chimicheskaya
Fizika 22,(2002),30; HF298=295.4+/-1.7 kJ REF=Russell & Gutman JPC 93,(1989),
5184 also Kaiser & Wallington JPC 100,(1996),4111 also Parthiban & Martin JCP
114,(2001),6014; HF298=299.6+/-3 kJ REF=Tsang Energetics of Organic Free Rad
1996; HF298=297.1+/-4.2 REF=De Moore et al JPL 97-4 1997} Max Lst Sq Error
Cp @ 400 K 0.54%.
C2H3 Vinyl Radi ATcT/AC 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1
4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2
3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3
-3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4
14604-48-9
C2H3+ Vinylium Ion Calculated from ATcT A tables. HF298=1122.34+/-1.17 kJ
HF0=1119.2 kJ REF=ATcT A Thermal Electron Convention. Max Lst Sq Error Cp @
6000 K 0.45%.
C2H3+ Vinylium ATcT/AC 2.H 3.E -1. 0.G 298.150 6000.000 B 27.04467 1
5.10636990E+00 6.93432850E-03-2.51037737E-06 4.15437961E-10-2.52447676E-14 2
1.32996534E+05-4.37010064E+00 2.04325538E+00 1.91613874E-02-2.33884102E-05 3
1.75610106E-08-5.45672895E-12 1.33705367E+05 1.06437825E+01 1.34991719E+05 4
25012-81-1
C2H3- Vinylium anion SIGMA=1 STATWT=1 IA=0.4521 IB=2.5864 IC=3.0385
Nu=2885,2770,2616,1583,1418,1263,1118,947,841 REF=G3B3 calc HF298=226.538+/-1.0
kJ REF=ATcT A 2005 {HF298=227.012+/-0.85 kJ REF=ATcT C 2011; HF298=204.6 kJ
REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.67%.
C2H3- T 1/09C 2.H 3.E 1. 0.G 298.150 6000.000 B 27.04577 1
3.93261660E+00 8.23094631E-03-2.99360649E-06 4.87108880E-10-2.93151333E-14 2
2.53767749E+04 1.87862804E+00 2.67142518E+00 4.09406440E-03 1.57747950E-05 3
-2.04366544E-08 7.52411990E-12 2.61705273E+04 1.04295399E+01 2.72515157E+04 4
67624-57-1
CH3C triradical Ethylidyne doublet SIGMA=3 STATWT=2 IA=0.5275 IB=2.9244
IC=2.9481 Nu=3021,2995,2919,1477,1353,1339,1091,849.5,562 REF=Burcat G3B3
HF298=508.63+/-1.31 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.52%.
CH3C ATcT C 201 T01/12C 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1
4.24221358E+00 7.69703350E-03-2.74104125E-06 4.39739209E-10-2.62039255E-14 2
5.92967054E+04 3.29516597E-01 3.59146855E+00-6.65567671E-05 2.69432614E-05 3
-3.43799502E-08 1.35235181E-11 5.99294560E+04 5.96527556E+00 6.11737793E+04 4
67624-57-1
CH3C quartet Ethylidyne quartet SIGMA=3 STATWT=4 IA=0.5325 IB=3.0785
IC=3.0786 Nu=3062(2),2993,1481.3(2),1389,1027.4(2),1001 REF=Burcat G3B3
CH3C quartet T 3/16C 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1
3.66834588E+00 8.19560937E-03-2.91779833E-06 4.68052076E-10-2.78905719E-14 2
7.49100124E+04 3.87203021E+00 4.53659514E+00-1.06550143E-02 5.34612544E-05 3
-6.10975654E-08 2.31410486E-11 7.54316740E+04 3.26511183E+00 7.66731894E+04 4
78949-84-5
CH3C+ triradical cation SIGMA=3 STATWT=1 IA=0.5622 IB=2.6352 IC=2.6358
Nu=2918(2),2868,1497,1227.4(2),1115,406.6(2) REF=Burcat G3B3 HF298=1332.93
electron conv} Max Lst Sq Error Cp @ 6000 K 0.49%.
CH3C+ triradical T 2/12C 2.H 3.E -1. 0.G 298.150 6000.000 B 27.04467 1
4.76984589E+00 7.25217331E-03-2.58631634E-06 4.15262678E-10-2.47579937E-14 2
1.58361025E+05-2.56830053E+00 3.30490985E+00 8.59747831E-03 9.02460239E-07 3
-5.25168082E-09 2.27303997E-12 1.58947559E+05 5.77595755E+00 1.60313717E+05 4
117768-70-4
CH3C- triradical anion SIGMA=3 STATWT=1 IA=0.5068 IB=2.9409 IC=2.9835
Nu=2829,2321,1839,1566.5,1309,1110,1088,1009,534.5 REF=Burcat G3B3
HF298=448.65+/-2.68 kJ REF+ATcT C 2011 thermal electron {HF298=535.57+/-8 kJ
CH3C- triradical T 1/12C 2.H 3.E 1. 0.G 298.150 6000.000 B 27.04577 1
4.91545051E+00 7.60115265E-03-2.82733190E-06 4.66971326E-10-2.83959315E-14 2
5.17067894E+04-4.56583117E+00 3.01255978E+00 3.43425132E-03 1.93098909E-05 3
-2.46398817E-08 9.01102634E-12 5.27828854E+04 7.78625766E+00 5.39598846E+04 4
593-60-2
C2H3Br Bromoethylene SIGMA=1 STATWT=1 IA=1.5365 IB=20.5287 IC=22.0652
Nu=3263,3239,3173,1684,1425,1290,1027,980,926,600,596,348 REF=Burcat G3B3 calc.
HF298=74.07+/-1.18 kJ REF=ATcT A. {HF298=73.68+/-0.6 kJ REF=ATcT C 2011;
HF298=17.26 kcal REF=Burcat G3B3 calc; HF298=79.2+/-1.9 kJ REF=Cox Pilcher
C2H3Br Bromoethy T 4/07C 2.H 3.BR 1. 0.G 200.000 6000.000 B 106.94922 1
6.26544676E+00 8.40448044E-03-2.96022704E-06 4.71565331E-10-2.79679290E-14 2
6.27917135E+03-5.89080021E+00 2.44081829E+00 1.33416754E-02 7.36029379E-06 3
-2.10890514E-08 1.00995615E-11 7.55967704E+03 1.50863318E+01 8.90852257E+03 4
79-08-3
C2H3BrO2 Bromoacetic acid CH2Br-COOH STATWT=1 SIGMA=1 IAIBIC=28178.E-117
IR=2.8300 ROSYM=1 V(3)=450. cm-1. Nu=3566,3037,1808,1449,1325,1208,1047,908,
747,589,384,180,3076,1243,806,611,489 HF298=-383.5+/-3.1 kJ HF0-=364.6+/-3.1
kJ REF=Dorofeeva et al. JPCRD 30 (2001), 475. Max Lst Sq Error Cp @ 6000 K 0.42%
C2H3BrO2 T 6/03C 2.H 3.O 2.BR 1.G 200.000 6000.000 B 138.94802 1
1.00461497E+01 1.01587879E-02-3.64523517E-06 5.84523562E-10-3.47813484E-14 2
-5.01944638E+04-2.10806685E+01 3.28778149E+00 2.29632669E-02-1.48600560E-07 3
-1.95187664E-08 1.05257632E-11-4.80901664E+04 1.51126493E+01-4.61241853E+04 4
2311-14-0
CH3CBr3 1,1,1-TRIBROMOETHANE SIGMA=3 STATWT=1 IA=80.1201 IB=80.1201 IC=134.8523
Ir=0.5298 ROSYM=3 V(3)=2065.3 cm-1 NU=152.7(2),217,277.6(2),409.4,602.4(2),
1062,1103(2),1440,1507(2),3074,3157(2) HF298=0.76 kcal HF0=8.3 kcal REF=Burcat
G3B3 calc {HF298=-4.3 kJ REF=Kudchadker JPCRD 8 (1979),519; HF298=-26.3 kJ
REF=NIST94 est.} Max Lst Sq Error Cp @ 1300 K 0.37%
CH3CBr3 111Tribr T 5/08C 2.H 3.BR 3. 0.G 200.000 6000.000 B 266.75722 1
1.24133808E+01 8.14476767E-03-2.94327674E-06 4.77278219E-10-2.86681963E-14 2
-4.24145475E+03-3.16562586E+01 4.62366755E+00 3.19898912E-02-3.12395319E-05 3
1.61131195E-08-3.42366464E-12-2.17217926E+03 8.09298025E+00 3.82444666E+02 4
75-01-4
C2H3CL CHLOROETHYLENE STATWT=1. SIGMA=1. IAIBIC=320. NU=3120.6,3086.4,
3034.3,1610.9,1370,1280,1030,720.5,395,942.5,896.5,620.4 REF=Gurvich 91
HF298=22.1+/-0.34 kJ REF=ATcT C 2011 {HF298=22.0+/-3 kJ REF=Manion JPCRD 31,
(2002),123-172; HF298=23.1 kJ REF=Burcat G3B3 calc 2008; HF298=29.0 kJ
REF=Kromkin Chimicheskaya Fizika 22,(2002),30} Max Lst Sq Error Cp @ 200 K and
6000 K 0.48%
C2H3CL T 6/11C 2.H 3.CL 1. 0.G 200.000 6000.000 B 62.49792 1
6.32341000E+00 8.52343039E-03-3.04197672E-06 4.88915441E-10-2.91775277E-14 2
-4.64920470E+01-7.74958634E+00 2.27191109E+00 1.25087140E-02 1.21343633E-05 3
-2.73077584E-08 1.26573716E-11 1.36544369E+03 1.47576437E+01 2.65800390E+03 4
4222-21-3
C2H3ClN2 3-Methyl-3-Cl-Diazirine CH3-C(Cl)(N=N) SIGMA=1 STATWT=1 IA=12.8223
IB=21.892 IC=30.591 Ir(CH3)=0.5123 ROSYM=3 V(3)=1341.3 cm-1 Nu=3146,3137,
3065,1692,1516,1506,1443,1251,1120.5,1116,903,900,605,405,387.5,378,322
REF=Burcat G3B3 HF298=218.+/-40 kJ REF=Ruscic ATcT F 2015 {HF298=58.343+/-2.
kcal REF=Burcat G3B3; HF298=233.+/-40. kJ REF=Archer & Tyler JCS Faraday
Trans 1 76,(1976),1448} Max Lst Sq Error Cp @ 1300. K 0.46%
C2H3ClN2 3-Me-3- T 6/16C 2.H 3.CL 1.N 2.G 200.000 6000.000 B 90.51140 1
1.01119825E+01 1.02229307E-02-3.69636266E-06 5.99501103E-10-3.60099672E-14 2
2.20890149E+04-2.55991735E+01 2.45925009E+00 2.81746151E-02-1.26475148E-05 3
-6.11758221E-09 5.33327355E-12 2.43550367E+04 1.46846280E+01 2.62192240E+04 4
75-36-5
CH3COCL Acetyl Chloride SIGMA=1 STATWT=1 IA=5.0186 IB=10.5190 IC=15.2236
Ir(CH3)=0.5032 ROSYM=3 V(3)=251. cm-1 Nu=3173,3145,3069,1918,1479,1475,1399,
1117,1049,936,599,514,429,342 REF=Webbook B3LYP/6-31G* benchmark
HF298=-241.459+/-0.6 kJ REF=ATcT C 2011 {HF298=-242.80 kJ REF=TRC 94} Max
CH3COCL Acetyl C T 8/11C 2.H 3.O 1.CL 1.G 200.000 6000.000 B 78.49732 1
7.35807500E+00 9.86662096E-03-3.53399320E-06 5.69390569E-10-3.40391822E-14 2
-3.21099457E+04-1.08901115E+01 3.98840455E+00 1.26776612E-02 7.80938688E-06 3
-1.82292411E-08 7.97984259E-12-3.08300405E+04 8.16675719E+00-2.90406771E+04 4
79-11-8
C2H3CLO2 Chloroacetic acid CH2Cl-COOH STATWT=1 SIGMA=1 IAIBIC=12284.E-117
IR=2.4514 ROSYM=1 V(3)=450. cm-1 Nu=3566,3019,1806,1428,1354,1274,1111,891,
792,596,397,216,3076,1193,929,611,492 HF298=-427.6+/-1.0 kJ HF0=-416.0+/-1.0
kJ REF=Dorofeeva et al. JPCRD 30 (2001), 475. Max Lst Sq Error Cp @ 6000 K
0.44 %
C2H3CLO2 T 6/03C 2.H 3.O 2.CL 1.G 200.000 6000.000 B 94.49672 1
9.86255544E+00 1.03234542E-02-3.69940268E-06 5.93409957E-10-3.53481899E-14 2
-5.54766294E+04-2.14716622E+01 3.46827272E+00 2.00080426E-02 7.43233801E-06 3
-2.70228098E-08 1.31588252E-11-5.33700009E+04 1.33548825E+01-5.14281659E+04 4
71-55-6
C2H3CL3 1,1,1-TriChloroEthane CH3CCL3 SIGMA=3 STATWT=1 IA=IB=36.2819
IC=50.7099 Ir=0.5271 ROSYM=3 V(3)=1913. cm-1 NU=238,282,341(2),346,525,
725(2),1074,1084(2),1383,1450(2),2951,3014,3735 REF=Ruscic & Burcat B3LYP-G3
Calculations 2004 HF298=-144.6+/-2.0 kJ HF0=-133.982 kJ REF=Manion JPCRD
(2002) {HF298=-140.42+/-4.8 kJ REF=Melius; HF298=-144.6+/-0.1 kJ REF=Kolesov
& Papina Rus Chem. Rev. 52 (1983),754} Max Lst Sq Error Cp @ 1300 K 0.39%
CH3CCl3 T11/03C 2.H 3.CL 3. 0.G 200.000 6000.000 B 133.40332 1
1.20555087E+01 8.44253446E-03-3.04587523E-06 4.93404612E-10-2.96165491E-14 2
-2.19789258E+04-3.40314769E+01 2.56424495E+00 3.93928228E-02-4.26660423E-05 3
2.42267750E-08-5.60184447E-12-1.95749809E+04 1.38735787E+01-1.73912834E+04 4
75-02-5
C2H3F FluoroEthylene SIGMA=1 STATWT=1 IAIBIC=94.357 Nu=3140,3094,3062,
1655,1380,1305,1157,923,490,929,863,713 HF298=-140.1+/-2.5 kJ REF=Gurvich 91
{HF298=-138.91 kJ REF=TRC 12/83; HF298=-142.5+/-1. kJ REF=ATcT C 2011;
HF298=-136.0 kJ REF=Kromkin Chimicheskaya Fizika 22,(2002),30; HF298=-136.0 kJ
REF=Kolesov & Papina Rus JPC eng.trans.44,(1970),611-613} Max Lst Sq Error Cp @
200 K 0.62%.
C2H3F RUS 91C 2.H 3.F 1. 0.G 200.000 6000.000 B 46.04362 1
5.92787061E+00 8.89384427E-03-3.17971566E-06 5.11681548E-10-3.05632459E-14 2
-1.94885049E+04-7.04448245E+00 2.61149895E+00 6.68683582E-03 2.76818258E-05 3
-4.33824699E-08 1.85254269E-11-1.80934696E+04 1.26328255E+01-1.68500609E+04 4
24314-99-6
C2H3F2 Alfa DIFLUOROETHYL RADICAL (CH3CF2) SIGMA=1. STATWT=2. IA=8.1022
IB=9.064 IC=10.2057 ROSYM=3. IR=0.50451 V3=790. 1/CM NU=2989,2959,2886,1461,
1458,1419,1260,1259,1089,981,843,524,447,357 HF298=-72.3 kcal REF=CHEN, RAUK, &
TSCHUIKOW-ROUX JPC 93 1990, 1187 MAX LST SQ ERROR CP 1300 K 0.51 %
C2H3F2 Radical T 3/10C 2.H 3.F 2. 0.G 200.000 6000.000 B 65.04203 1
7.91546531E+00 9.57950282E-03-3.47976770E-06 5.65937055E-10-3.40536441E-14 2
-3.96924350E+04-1.43834079E+01 3.32323811E+00 1.61808724E-02 3.41102075E-06 3
-1.58936263E-08 7.52557891E-12-3.80948577E+04 1.08884230E+01-3.63825649E+04 4
420-46-2
1,1,1-C2H3F3 1,1,1-TRIFLUOROETHANE (FC-143A) SIGMA=3 STATWT=1 IA=15.4810
IB=IC=16.3158 Ir=0.5137 ROSYM=3 V(3)=1133.2 cm-1 Nu=359.1(2),532.6(2),593.2,
834.9,993.2(2),1275(2),1301,1460,1515(2),3088,3171(2) HF298=-755.655+/-8. kJ
HF0=-742.906 kJ REF=G3B3LYP calc Ruscic & Burcat 2004 {HF298=-178.2 Kcal
Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.45%
C2H3F3 FC-143A T11/03C 2.H 3.F 3. 0.G 200.000 6000.000 B 84.04043 1
1.00540918E+01 1.02515900E-02-3.70172133E-06 5.99863654E-10-3.60117460E-14 2
-9.50222221E+04-2.72330585E+01 1.75260632E+00 3.04395701E-02-1.49788607E-05 3
-5.70775683E-09 5.66225345E-12-9.26184281E+04 1.62401353E+01-9.08838885E+04 4
84658-62-8
CH3CD3 1,1,1-Deutherated Ethane SIGMA=3 STATWT=1 IA=1.5687 IB=IC=5.0989
Ir=0.34867 ROSYM=3 V(3)=1063.3 cm-1 NU=686.3(2),918.3,1105(2),1145(2),1158,
1443,1534(2),2191,2306,3049,3112(2) HF298=-107.57 kJ HF0=-92.313 kJ REF=G3B3LYP
calc Ruscic & Burcat 2004 Max Lst Sq Error Cp @ 1300 K 0.64%
CH3CD3 T11/03C 2.H 3.D 3. 0.G 200.000 6000.000 B 33.08753 1
5.72054997E+00 1.42190397E-02-5.14923700E-06 8.35625242E-10-5.02013874E-14 2
-1.59059093E+04-9.00312825E+00 3.37893166E+00 2.96664746E-03 4.53525569E-05 3
-5.95543887E-08 2.34320292E-11-1.43709688E+04 7.43314023E+00-1.29376235E+04 4
593-66-8
C2H3I Ethylene Iodide SIGMA=1 STATWT=1 IA=5.56149 IB=94.8920 IC=100.45348
Nu=3115,3067,3011,1598,1353,1251,1084,980,946,553,[531,311] REF=IR Webbook
+ [] B3LYP/6-31G* calc. HF298=130.56+/-1.12 kJ REF=ATcT C 2011
{HF298=128.876 kJ HF0=137.906 kJ REF=NIST 94 est.} Max Lst Sq Error Cp @
6000 K 0.47%.
C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 B 153.94969 1
6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14 2
1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 3
-2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04 4
75-05-8
C2H3N METHYLCYANIDE (CH3CN) STATWT=1. SIGMA=3. IA=0.520332 IB=IC=9.02306
NU=3009(2),2954,2267,1448(2),1385,1041(2),920,362(2) REF=MELIUS R4A+ Shimanouchi
MAX LST SQ ERROR CP @ 1300K 0.55% HF298=74.04+/-0.37 kJ REF= An & Mansson J
Chem Thermo 15 (1983), 287 (NIST) {HF298=19.62 KCAL HF0=21.41 kcal REF=Melius}
CH3CN Methyl-Cya T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1
5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2
6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3
-2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4
593-75-9
C2H3N METHYLISOCYANATE (CH3NC) STATWT=1. SIGMA=3. IA=0.520798 IB=IC=8.23484
NU=3014(2),2966,2166,1467(2),1429,1129(2),945,263(2) REF=MELIUS R4B+ Shimanouchi
LST SQ ERROR CP @ 1300K 0.57% HF298=163.5+/-7.2 kJ REF=(NIST) Baghal-Vayjooee,
Collister & Pritchard Can J. Chem 55,(1977), 2634 {HF298=44.82 KCAL HF0=46.46
kcal REF=Melius} Max Lst Sq Error Cp @ 6000 K 0.57%.
CH3NC Methyl-Iso T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1
4.97319556E+00 9.82585931E-03-3.53150585E-06 5.70121357E-10-3.41242359E-14 2
1.74116304E+04-2.23784096E+00 5.06585777E+00-2.94992510E-03 3.52827212E-05 3
-4.04524450E-08 1.48573373E-11 1.80461340E+04 4.42065468E-01 1.96641976E+04 4
157-17-5
C2H3N 1-H aziridine cy(-CH=CH-NH-) SIGMA=1 STATWT=1 IA=2.6516 IB=3.4978
IC=5.8616 Nu=3367,3307,3202,1809,1403,1175,1077,968,896,734,562,542
HF298=90.267+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.53%.
C2H3N 1-H aziridinT12/14C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1
6.14437702E+00 8.44241044E-03-2.95843975E-06 4.69678835E-10-2.77905909E-14 2
4.28061503E+04-8.33849391E+00 1.96752771E+00 1.35053710E-02 1.03961293E-05 3
-2.63943438E-08 1.25955517E-11 4.41913335E+04 1.45727525E+01 4.54238588E+04 4
157-16-4
C2H3N 2-H azeridine cy(-CH2-CH=N-) SIGMA=1 STATWT=1 IA=2.3518 IB=3.7663
Nu=3227,3197,3113,1765,1538,1293,1132,1045,1010,992,791,722 HF298=65.465+/-2.
C2H3N 2Haziridine T12/14C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1
5.26997034E+00 9.43930442E-03-3.36707155E-06 5.41051122E-10-3.22865327E-14 2
3.04490100E+04-4.32694993E+00 3.37127894E+00-2.90988156E-03 5.17606610E-05 3
-6.76266663E-08 2.72555757E-11 3.17307404E+04 9.47467222E+00 3.29430790E+04 4
107-16-4
C2H3NO CYANOMETHANOL NC-CH2-OH STATWT=1 SIGMA=1 IA=2.3575 IB=17.4351
IC=19.2646 Ir(OH)=0.14242 ROSYM=2 V(3)=1399. cm-1 NU=3751,3031,3004,2383,
1530,1477,1266,1264,1089,1044,900,578,373,233 HF298=-10.881 kcal HF0=-9.765
kcal REF=Burcat G3B3 calc. Max Lst sq Error Cp @ 6000 K 0.44%.
NCCH2OH T06/04C 2.H 3.N 1.O 1.G 200.000 6000.000 B 57.05136 1
7.59341176E+00 9.44576002E-03-3.33630854E-06 5.32676082E-10-3.16483188E-14 2
-9.13477281E+03-1.33107264E+01 2.90218571E+00 1.63746784E-02 5.68147561E-06 3
-2.10178429E-08 1.02633942E-11-7.58531275E+03 1.22670504E+01-5.97871721E+03 4
180330-47-6
C2H3NO2 CYANOMETHYLPEROXIDE NC-CH2-O-OH SIGMA=1 STATWT=1 IA=2.5577
IB=34.3766 IC=36.1945 Ir(OH)=0.1531 ROSYM=1 V(3)=447.7 cm-1 Ir(OOH)=4.3879
ROSYM=3 V(3)=1165. cm-1 NU=3702,3082,3041,2382,1526,1416,1387,1237,1073,1048,
972,945,529,403,377,202 HF298=7.045 kcal HF0=9.421 kcal REF=Burcat G3B3 calc
NC-CH2-O-OH A08/04C 2.H 3.N 1.O 2.G 200.000 6000.000 B 73.05076 1
9.50764347E+00 1.00845926E-02-3.63251862E-06 5.84207205E-10-3.48052126E-14 2
-2.03333938E+02-1.92980150E+01 4.71323293E+00 1.82104447E-02 1.77781876E-06 3
-1.68344816E-08 8.64210464E-12 1.34399499E+03 6.62658109E+00 3.54516141E+03 4
3638-64-0
C2H3NO2 Nitroethylene STATWT=1 IA = 6.77795 IB = 17.4725 IC = 24.2505
Ir = 5.96 ROSYM = 2 V(2) =1763. cm-1 Nu=3103,3094,3013,1699,1628,1479,1378,
1264,1066,1026,966,904,828,654,544,536,323. REF=Melius Database D39
HF298=7.055+/-2. kcal REF=Burcat G3B3 {HF298 = 7.955 kcal REF=Melius Database
1988 D39} Max Lst Sq Error Cp @ 6000 0.52%
CH2CH-NO2 Nitroe T 5/10C 2.H 3.N 1.O 2.G 200.000 6000.000 B 73.05076 1
1.00660749E+01 1.04932463E-02-3.92098164E-06 6.47762354E-10-3.93532421E-14 2
-7.63649799E+02-2.61809986E+01 2.75938813E+00 1.70696034E-02 2.37367727E-05 3
-4.77983241E-08 2.14793085E-11 1.84339622E+03 1.46556012E+01 3.55019358E+03 4
591-09-3
C2H3NO4 Acetyl-Nitrate CH3C(O)-O-NO2 SIGMA=1 STATWT=1 IA=14.2331 IB=46.1172
IC=47.0587 Ir(CH3)=0.5224 ROSYM=3 V(3)=316. cm-1 (as in acetone) Ir(NO2)=
4.91976 ROSYM=2 V(3)=3183 cm-1 (as in ethyl-nitrate) Nu=3187,3144,3077,1872,
1841,1501,1498,1422,1386,1201,1075,1010,918,807,733,630,611,528,524.5,322,177,
110.6 HF298=-72.575 kcal HF0=-287.915 kJ REF=Burcat G3B3 {HF298=-79.39 kcal
REF=Thergas, Benson; -90.66 kcal Yoneda} Max Lst Sq Error Cp @ 1300 K 0.59%
CH3C(O)O-NO2 T10/05C 2.H 3.N 1.O 4.G 200.000 6000.000 B 105.04956 1
1.30726705E+01 1.34926148E-02-5.15307133E-06 8.61746253E-10-5.27499953E-14 2
-4.20015166E+04-3.82747733E+01 4.58677580E+00 2.57381073E-02 7.22442369E-06 3
-2.89638384E-08 1.36357418E-11-3.90455021E+04 8.42920897E+00-3.65209495E+04 4
2278-22-0
C2H3NO5 Peroxy-Acetyl Nitrate CH3C(O)-OO-NO2 SIGMA=1 STATWT=1 IA=16.7510
IB=64.9955 IC=65.3601 Ir(CH3)=0.5260 ROSYM=3 V(3)=316. cm-1 (as in acetone)
Ir(NO2)=5.82726 ROSYM=2 V(3)=3183. cm-1 (as in ethyl-nitrate) Nu=3187.5,3145,
3077,1908,1841,1500,1498,1421,1370,1191,1074,1006,979,838,807,726,720,612,578,
494,371,331,314,96.96,94.75 HF298=-60.861 kcal HF0=-237.02 kJ REF=Burcat
G3B3 calc {HF298=-60.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.57%.
CH3C(O)O-ONO2 T10/05C 2.H 3.N 1.O 5.G 200.000 6000.000 B 121.04896 1
1.55408388E+01 1.40048576E-02-5.36494736E-06 8.99942200E-10-5.52250795E-14 2
-3.70096529E+04-5.01761792E+01 4.24490450E+00 3.67552626E-02-8.51526983E-06 3
-1.82736208E-08 1.08141896E-11-3.34193059E+04 1.03519605E+01-3.06262695E+04 4
54524-31-1
C2H3NS MercaptoAcetonitrile HS-CH2-CN SIGMA=1 STATWT=1 IA=3.6302
IB=27.6468 IC=30.3265 Ir(SH)=0.55764 ROSYM=1 V(3)=13001. cm-1 Nu=3135.5,
3085,2687.5,2368,1466,1287,1221,1019,947,796,696,491,379,217,[176 intern. rotat]
HF298=31.181+/-2. kcal REF=Burcat G3B3 {HF298=2.36 kcal? REF=RMG Greene 2013}
C2H3NS HS-CH2-CN T 3/16C 2.H 3.N 1.S 1.G 200.000 6000.000 B 73.11796 1
8.61153459E+00 8.74623939E-03-3.12893861E-06 5.03620933E-10-3.00832307E-14 2
1.23118090E+04-1.61184614E+01 2.39194716E+00 2.71157893E-02-2.12406081E-05 3
5.35374977E-09 1.08149498E-12 1.39489968E+04 1.56366073E+01 1.56907989E+04 4
288-88-0
C2H3N3 1H-1,2,4-Triazole Cy SIGMA=1 STATWT=1 IA=8.1747 IB=8.5495 IC=16.7242
Nu=3656,3283,3277,1568,1480.5,1404,1330,1284.5,1191,1153,1086,991,961,898,839,
701,683,538 REF=Burcat G3B3 HF298=192.7+/-0.8 kJ REF=Jimenaz et al JCT 21,
(1989),759 {HF298=193.7+/-1.9 kJ REF=Faour & Akasheh JCS PERKIN Trans 2,(1985),
759; HF298=46.612+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 1.13%
**** @ 6000 K 0.52%.
C2H3N3 1H-1,2,4 T 5/13C 2.H 3.N 3. 0.G 200.000 6000.000 B 69.06544 1
8.42424592E+00 1.20945438E-02-4.35781637E-06 7.05600365E-10-4.23484122E-14 2
9.29303655E+04-2.12657827E+01 2.46883300E+00 1.33336384E-03 7.41383523E-05 3
-1.04259827E-07 4.31435033E-11 9.57051654E+04 1.55778608E+01 9.69698515E+04 4
3170-69-2
C2H3O Acetyl Radical CH3*CO SIGMA=1 STATWT=2 A=2.9436 B=0.334 C=0.3186
BROT=10.51589 ROSYM=3 V(3)=92 1/cm NU=2904,2903,2826,1886,1405,1402,1325,
1025,925,817,454 REF=NIMLOS SODERQUIST & ELLISON JACS 111,(1989),7675
HF298=-10.3+/-1.8 kJ REF=Niiaranen, Gutman & Krasnoperov J. Phys. Chem. 96
(1992) 5881.; Ruscic et al JPCRD 2003 {HF298=-9.68+/-0.4 kJ REF=ATcT C 2011;
HF298=-13.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor. Chem 991,(2012},182}
CH3CO RADICAL IU2/03C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1
0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2
-0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3
-0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4
15762-07-9
C2H3O+ Acetylium ion [CH3CO]+ Polynomial made from table calculated by
Ruscic's ATcT TABLES generator. HF298=665.879 +/-0.72 kJ REF=ATcT C 2011
Thermal Electron Convention Max Lst Sq Error Cp @ 6000 K 0.54%
CH3CO+ Acetylium TT8/11C 2.H 3.O 1.E -1.G 200.000 6000.000 A 43.04407 1
5.38190942E+00 9.45572763E-03-3.39695691E-06 5.48225731E-10-3.28062322E-14 2
7.81855758E+04-4.94235171E+00 3.31517723E+00 6.97633081E-03 1.75092244E-05 3
-2.69576366E-08 1.11130038E-11 7.91705828E+04 7.74260291E+00 8.007592064+04 4
78944-68-0
C2H3O- Acetylium anion [CH3CO]- SIGMA=1 STATWT=1 A=2.008 B=0.347 C=0.313
BROT(CH3)=10.51589 ROSYM=3 V(3)=1050. cm-1 Nu=3012,2992,2863,1569,1450,1442,
1253,986,812,630,478 REF=CCCBDB.NIST.GOV B3LYP/TZVP HF298=-55.6+/-1.9 kJ
REF=Ruscic ATcT 6 2011. Max Lst Sq Error Cp @ 6000 K 0.48%.
C2H3O- CH3CO- T 6/13C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1
6.34225041E+00 8.13007092E-03-2.91531850E-06 4.69954410E-10-2.81012436E-14 2
-9.28264633E+03-8.12458288E+00 2.41723661E+00 1.76717040E-02-9.04883576E-06 3
-1.03230911E-09 1.99106024E-12-8.11220974E+03 1.25095416E+01-6.68710483E+03 4
6912-06-7
C2H3O Vinyl oxy radical (CH2=CHO*) This radical is in resonance with the next
radical CH2=CHO*<==>*CH2-CH=O which is probably preferred, therefore both
radicals have the same polynomial SIGMA=1 STATWT=2 Ia=1.2527 Ib=7.3645
Ic=8.6172 Nu=3284,3174,2965,1572,1495,1416,1168,985,976,751,505,459
HF298=12.75 kJ HF0=20.189 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @
6000 K 0.49%
CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1
5.91636535E+00 8.84650426E-03-3.14954895E-06 5.05413189E-10-3.01304621E-14 2
-1.04779892E+03-6.10649981E+00 2.66873956E+00 9.62329538E-03 1.60617438E-05 3
-2.87681820E-08 1.25030066E-11 2.19438429E+02 1.25694476E+01 1.53380440E+03 4
4400-01-5
C2H3O (*CH2CHO) RADICAL SIGMA=1 SIGMA=1 STATWT=2 IA=1.2537 IB=7.3644
IC=8.6172 Ir=0.2678 ROSYM=2 V(3)=1500. NU=3284,3174,2965,1572,1495,1416,
1168,985,976,751,504 HF298=3.048 kcal REF=BURCAT G3B3 {HF298=6.22 kcal derived
from Benson & O'Neal NSRDS-NBS 1970} MAX LST SQ ERROR Cp @ 6000 K 0.44 %.
C2H3O2 *CH2-CH=O T03/10C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1
6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2
-1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3
-3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4
31586-84-2
C2H3O OXIRANE (ETHYLENE OXIDE) RADICAL SIGMA=1 STATWT=2 IA=2.8160 IB=3.5503
IC=5.6365 Nu=3204,3144,3114,1551,1366,1195,1133,1089,1049,949,817,793
HF298=164.473 kJ HF0=172.90 kJ REF=Burcat G3B3 calc {HF298 = 139.83 KJ est of
THERM}. Max Lst Sq Error Cp @ 200 K *** 1.0% *** @ 6000 K 0.51%.
C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1
5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2
1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3
-8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4
107031-65-7
C2H3O2 HOCH2C*=O Acetaldehyde-1-ol-2-yl SIGMA=1 STATWT=2 A0=1.57236
B0=0.1447286 C0=0.135957 Ir(OH)=0.5793 ROSYM=1 V3=258.8 cm-1 est No second
rotor. Nu=3761,3019,2929,1942,1503,1414,1241,1230,1119,864,838,519,318,252
HF298=-34.757+/-2. kcal REF=Burcat G3B3 {HF298=-41.8 kcal REF=NIST 94;
HF298=-38.12 kcal REF=Curran Therm Private Commun.} Max Lst Sq Error Cp @
6000. K 0.46%
C2H3O2 HOCH2C=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1
7.40928461E+00 9.67444701E-03-3.43429218E-06 5.50254219E-10-3.27755647E-14 2
-2.05911816E+04-9.38925633E+00 4.96762349E+00 4.63780544E-03 2.87003141E-05 3
-4.05035680E-08 1.63647431E-11-1.93587833E+04 6.03170732E+00-1.74903017E+04 4
3250-67-7
C2H3O2 HOC*HCH=O Acetaldehyde-1-ol-1-yl SIGMA=1 STATWT=2 IA=1.5415
IB=18.9082 IC=20.4497 Ir(OH)=0.13659 ROSYM=1 V3=258.8 cm-1 est
Ir(O=CH2-)=1.7421 ROSYM=1 V(3)=1400. cm-1 est. Nu=3769,3205,2965,1621,1534,
1376,1279,1258,1100,961,707,583,399 HF298=-42.077+/-2 kcal REF=Burcat G3B3
{HF298=-42.07 kcal REF=Curran THERM Private comm.} Max Lst Sq Error Cp @ 6000
K 0.41%.
C2H3O2 HOCHCH=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1
7.62957571E+00 8.48056759E-03-2.98126952E-06 4.74600406E-10-2.81443562E-14 2
-2.43120821E+04-7.85836095E+00 4.27439457E+00 5.71107593E-03 2.99872868E-05 3
-4.56656119E-08 1.92681844E-11-2.28858866E+04 1.21596114E+01-2.11738476E+04 4
16481-04-2
C2H3O2 Methyl Formate Radical *COOCH3 SIGMA=1 STATWT=2 IA=1.4369 IB=17.9322
IC=18.8320 Ir(CH3)=0.5032 ROSYM=3 V(3)=903. cm-1 (Acetone) Nu=3188,3155,
3076,1887,1525,1521,1494,1231,1182,1134,1004,615,316,218 HF298=-163.385 kJ
REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.51%
C2H3O2 Methyl fo T10/07C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1
7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2
-2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3
-2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00-1.96506108E+04 4
13799-69-4
C2H3O2 Acetic Radical CH3C(O)O* SIGMA=1 STATWT=2 IA=6.3304 IB=9.1429
IC=14.9472 Ir(CH3)=0.5032 ROSYM=3 V(3)=903. cm-1 (Acetone) Nu=3157,3135,
3063,1595,1487,1480,1410,1160,1067,998,904,566,545,395 HF298=-192.79+/-8. kJ
REF=Burcat G3B3 with B3LYP/6-31+G(d) {HF298=-215.0-216.3+/-12.5 kJ REF=Holmes
Lossing & Mayer JACS 113, (1991),9723; HF298=-197.8 kJ estim REF=El-Nahas,
Navarro, Simmie, Bozzelli, Curran, Dooley, Metcalf JPC A 111,(2007),3727-3739.
HF298=-207.52 kJ REF=Benson & O'Neal Free Radicals Willey 1973 Vol 2} Max Lst
Sq Error Cp @ 6000 K 0.48%.
C2H3O2 CH3C(O)O* T05/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1
7.62274600E+00 9.66664529E-03-3.47122481E-06 5.60301057E-10-3.35405698E-14 2
-2.63946612E+04-1.31344143E+01 2.81652185E+00 1.74597055E-02 1.83449161E-06 3
-1.54957310E-08 7.72993893E-12-2.47922272E+04 1.30310283E+01-2.31872175E+04 4
88181-72-0
C2H3O2 CH2=CHOO* VinylPeroxy (EthenylDioxy) SIGMA=1 STATWT=2 IA=1.6236
IB=17.1645 IC=18.7881 Nu=3290,3243,3197,1691,1429,1306,1199,1152,983.5,896,
885.5,683,570.5,350,143 HF298=25.28+/-2. kcal REF=Burcat G3B3 {HF298=27.5
+/-0.9 kcal REF=Goldsmith Green et al JPC A 116,(2012),9033} Max Lst Sq Error
Cp @ 200 & 6000 K 0.46%.
C2H3O2 CH2=CHOO T04/15C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1
8.04715509E+00 9.61875677E-03-3.42876246E-06 5.50840138E-10-3.28695639E-14 2
9.31407611E+03-1.57422271E+01 3.17816083E+00 1.19393061E-02 2.30092989E-05 3
-4.19676146E-08 1.85959687E-11 1.11139546E+04 1.18676223E+01 1.27213173E+04 4
74-85-1
C2H4 ETHYLENE STATWT=1. SIGMA=4. A0=4.86596 B0=1.001329 C0=0.828424
NU=3021,1625,1344,1026,3083,1222,949,940,3105,826,2989,1444 REF=CHAO &
ZWOLINSKY, JPCRD 4,(1975),251 HF298=52.5 kJ HF0=61.025 kJ REF=TRC 4/1988
{HF298=52.55 +/-0.14 kJ REF=ATcT C} MAX LST SQ ERROR Cp 20K 0.80 .
C2H4 g 1/00C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1
3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2
4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3
-6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4
34470-02-5
C2H4+ Ethylene ion SIGMA=2 STATWT=2 A0=4.780708 B0=0.916262 C0=0.7815978
Nu=[3197(2),3132(2)],2979,1488,1412,1259,1103,901,813,84.1 REF=Webbook Jacox +
[ ] B3LYP/6-31G(d) calc. HF298=1074.461+/-0.207 kJ REF=ATcT A 2005
{HF298=1074.44+/-0.15 kJ REF=ATcT C 2011; HF298=1074.82+/-8. kJ REF=Burcat
G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.49%
C2H4+ T 1/09C 2.H 4.E -1. 0.G 298.150 6000.000 B 28.05261 1
3.57247735E+00 1.03704311E-02-3.56044711E-06 5.56560693E-10-3.25462457E-14 2
1.27595821E+05 6.10250239E+00 3.07281087E+00 8.82261132E-03 4.18611736E-06 3
-8.85701366E-09 3.68194989E-12 1.27897704E+05 9.43784777E+00 1.29227218E+05 4
4218-50-2
CH3CH Biradical singlet SIGMA=3 STATWT=1 IA=0.6919 IB=3.1874 IC=3.389
No internal Rotor Nu=3103,3011,2901,2869,1544,1395,1337,1290,1116,967.5,582,521
CH3CH singlet T 1/12C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1
4.41071270E+00 1.01797322E-02-3.62369216E-06 5.81172762E-10-3.46246213E-14 2
4.20170273E+04-1.62409366E+00 3.33192708E+00 2.63200646E-03 2.75615270E-05 3
-3.63483883E-08 1.43362286E-11 4.28328223E+04 6.50014989E+00 4.41216620E+04 4
4218-50-2
CH3CH Biradical triplet SIGMA=3 STATWT=3 IA=0.6087 IB=3.4278 IC=3.5094
Nu=3227,3070,3006,2963,1469(2),1401,1112,1082,999,772,196.6 REF=Burcat G3B3
HF298=354.46+/-1.11 kJ REF=Ruscic ATcT D 2013 {HF298=351.43+/-8 kJ REF=Burcat
CH3CH triplet T 3/16C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1
4.51813859E+00 9.93208503E-03-3.49947773E-06 5.57330265E-10-3.30401371E-14 2
4.05336285E+04-3.47836223E-01 4.61766047E+00-4.92140202E-03 4.52704377E-05 3
-5.47275633E-08 2.12359032E-11 4.11716464E+04 2.54428230E+00 4.26314960E+04 4
35829-99-3
CH3CH- biradical anion SIGMA=3 STATWT=2 IA=0.7070 IB=3.5254 IC=3.7153
Nu=2851,2698,2653,2549,1504,1496,1392,1265,904.6,879.5,844,361 REF=Burcat G3B3
HF298=314.68+/-2.04 kJ REF=ATcT C 2011 {HF298=314.01+/-8. kJ REF=Burcat G3B3}
CH3CH- anion HF T 1/12C 2.H 4.E 1. 0.G 298.150 6000.000 B 28.05371 1
4.62263903E+00 1.03555806E-02-3.77239002E-06 6.14452727E-10-3.70039756E-14 2
3.56092590E+04-2.04789146E+00 2.50725709E+00 9.66187478E-03 8.40584928E-06 3
-1.40911294E-08 5.29942659E-12 3.66211901E+04 1.07369885E+01 3.78470890E+04 4
106-93-4
C2H4Br2 1,2-DIBROMOETHANE CH2BrCH2Br SIGMA=2 STATWT=1 IA=2.97631 IB=144.7450
IC=146.6523 Ir=23.5621 ROSIM=3 V(3)=3189 cm-1. REF=G3B3LYP calc Nu=3037,3013,
2974,2972,1441,1440,1255(2),1186,1087,1053,933,753,660,589,193,190
REF=Shimanouchi, NIST Webbook HF298=-37.5 kJ REF=CRC-2001 HF0=-10.49 kJ
{HF298=-37.55+/-1.24 kJ REF=ATcT A; HF298(liq)=-79.26+/-1.24 kJ REF=ATcT A}
1,2-DiBROMOETHAN T 1/04C 2.BR 2.H 4. 0.G 200.000 6000.000 B 187.86116 1
9.36432367E+00 1.10025521E-02-4.09730912E-06 6.76535723E-10-4.11107071E-14 2
-8.49220956E+03-1.85401970E+01 4.62116185E+00 9.41442414E-03 3.26665289E-05 3
-5.17217094E-08 2.19245862E-11-6.50317454E+03 9.40527055E+00-4.51018761E+03 4
557-91-5
C2H4Br2 1,1 DIBROMOETHANE CH3CHBr2 SIGMA=1 STATWT=1 IA=16.2092 IB=70.0012
IC=83.7991 Ir=0.52735 ROSYM=3 V(3)=1583 cm-1 REF=G3B3LYP calcs. NU=3023,2996,
2985,2937,1443(2),1383,1260,1172,1070,1045,966,620,545,342,275,172.(253=rot)
HF298=-36.3+/-7.6 kJ REF=ATcT C 2011 {HF298=-37.60+/-1.23 kJ REF=ATcT C 2011;
HF298=-41 kJ REF=Kudchadker JPCRD 8 (1979),519-526; HF298=-36.61+/-8 kJ
REF=Burcat G3B3 calc} HF298(cr,l)=-66.26+/-1.34 kJ REF=ATcT C 2011 Max Lst Sq
Error Cp @ 6000 K 0.44%
C2H4BR2 1,1-Dibr T 6/11C 2.H 4.BR 2. 0.G 200.000 6000.000 B 187.86116 1
1.04284559E+01 9.15468255E-03-3.33553902E-06 5.43422075E-10-3.27092562E-14 2
-8.57023200E+03-2.42749041E+01 3.81695253E+00 1.83494402E-02 1.10210199E-05 3
-3.12896064E-08 1.48605060E-11-6.36201306E+03 1.19104115E+01-4.36586161E+03 4
16520-13-1
C2H4Cl alfa Chloroethyl Rad. CH3CHCl* SIGMA=1 STATWT=2 IA=1.9868 IB=15.4145
IC=16.8517 Ir=0.50705 ROSYM=3 V(3)=650. cm-1 Nu=3238,3120,3073,2993,1512,
1492,1436,1318,1126,1048,1016,726,389,319 HF298=80.718+/-8. REF=Burcat G3B3
C2H4Cl alfaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 B 63.50586 1
6.33557579E+00 1.05535090E-02-3.72692346E-06 5.94577539E-10-3.52943207E-14 2
7.00241054E+03-5.42089862E+00 4.52093357E+00 7.18692942E-03 1.81348982E-05 3
-2.69955922E-08 1.08742755E-11 7.92869711E+03 6.01920526E+00 9.70805592E+03 4
16519-99-6
C2H4Cl Beta-CHLOREETHYL RADICAL (CH2ClCH2) STATWT=2 SIGMA=1 IA=2.61729
IB=14.31277 IC= 15.9312 Ir=0.292687 ROSYM=2 V3=650 cm-1 NU=1006,3002,2992,
2946,2921,676,1446,1444,1368,1324,1236,1140,954,336 REF=Skinner & Rabinovitch
Bul Soc Chim Belge 82,(1973),305 HF298=97.998+/-8. kJ {HF298=90.12 KJ
REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.55%
C2H4Cl betaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 B 63.50586 1
5.99819049E+00 1.11132750E-02-3.98843798E-06 6.43305132E-10-3.84817170E-14 2
9.04451655E+03-4.15831190E+00 4.59020227E+00 6.37689976E-04 3.84996846E-05 3
-4.91337133E-08 1.91339874E-11 1.01373505E+04 6.59847208E+00 1.17863407E+04 4
1615-75-4
C2H4ClF 1,1-ChloroFluoroEthane SIGMA=1 STATWT=1 IA=9.3209 IB=18,5537
IC=25.7683 Ir=0.261835 ROSYM=3 V(3)=1358 cm-1 (0.5 of CH3CHCl2+CH3CHF2 barr)
Nu=3167,3146,3126,3070,1516,1511,1445,1400,,1328,1165,1139,1050,922,665,473,370,
321 HF298=-74.259 kcal REF=Burcat G3B3 calc {HF298=-74.6 kcal REF=Bond JOC 72,
(2007),7313} Max Lst Sq Error Cp @ 6000 K 0.45&.
C2H4ClF 1,1-Chlo T 8/08C 2.H 4.CL 1.F 1.G 200.000 6000.000 B 82.50426 1
8.38719609E+00 1.15429395E-02-4.11895613E-06 6.62023392E-10-3.95114876E-14 2
-4.09989398E+04-1.74887371E+01 2.77222709E+00 1.80274774E-02 1.20988116E-05 3
-3.06480190E-08 1.41831943E-11-3.90491929E+04 1.35856773E+01-3.73683664E+04 4
107-06-2
C2H4Cl2 1,2-Dichloroethane CH2ClCH2Cl Freon 150 SIGMA=2 STATWT=1 IA=2.8887
IB=56.9756 IC=58.8017 Ir=8.85066 ROSYM=3 V(3)=3028.5 cm-1 REF=G3B3LYP calc.
Nu=3005(2),2983,1957,1461,1445,1304,1264,1232,1123,1052,989,773,754,728,300,222
HF298=-130.069+/-0.59 kJ REF=ATcT A {HF298=-130.21 kJ REF=Burcat G3B3 calc;
HF298=-125.4 +/-1.0 kJ REF=Webbook 2003} Max Lst Sq Error Cp @ 1300 K 0.65%
1,2-DiChloroethan ATcT/AC 2.CL 2.H 4. 0.G 200.000 6000.000 B 98.95856 1
9.68476700E+00 1.12630298E-02-4.31576920E-06 7.25209500E-10-4.45818752E-14 2
-1.99525878E+04-2.39965067E+01 4.68235340E+00 3.93962518E-03 5.07306234E-05 3
-7.03930514E-08 2.83531047E-11-1.75372415E+04 6.96581596E+00-1.56436158E+04 4
75-34-3
C2H4CL2 1,1-Dichloroethane CH3-CHCL2 SIGMA=1 STATWT=1 IA=13.1941 IB=27.0599
IC=38.0284 Ir=0.5227 ROSYM=3 V(3)=1574. cm-1 Nu=3173,3152,3148,3971,1515,
1510.5,1441,1325,1282,1112.5,1087,995.3,672.6,642.8,405,320.7,273.4
HF298=-127.38+/-1.02 kJ REF=ATcT C 2011 {HF298=-132.48+/-8. kJ REF=Ruscic
G3B3 calc; HF298=-132.5+/-3.5 kJ REF=Manion estim Webbook 2010; HF298=-127.6
+/-1.1 REF=CRC 2001} Max Lst Sq Error Cp @ 6000 K 0.45%.
C2H4Cl2 1,1-Dich T 6/11C 2.H 4.CL 2. 0.G 200.000 6000.000 B 98.95856 1
9.09567674E+00 1.08697157E-02-3.86741990E-06 6.20397968E-10-3.69782326E-14 2
-1.91148895E+04-1.97555082E+01 3.18055846E+00 1.94629497E-02 7.84537538E-06 3
-2.67053479E-08 1.28978565E-11-1.71561838E+04 1.25299229E+01-1.53202053E+04 4
90584-32-0
C2H4CL2O2 Alfa CHLOROPEROXYETHANE CH3CCl2O-OH SIGMA=3 IA=46.623 IB=38.942
IC=35.485 IR(C-C)=0.5163539 IR(C-O)=4.310 IR(O-O)=0.144446 V(3)(C-C)=1601.9
cm-1 V(3)(C-O)=2973. cm-1 V(3)(O-O)=1916.7 cm-1 NU=3651,3009,2995,2922,1465,
1462,1439,1413,1194,1132,1099,1066,924,734,563,549,406,352,299,288,269
HF298=-55.3 KCAL REF=Lay et al JPC 100,(1996),8240 Max Lst Sq Error Cp @ 1300 K
0.44%
C2H4O2CL2 T01/97C 2.H 4.O 2.CL 2.G 200.000 6000.000 B 130.95796 1
1.55129087E+01 1.03537432E-02-3.85668118E-06 6.37648016E-10-3.88430532E-14 2
-3.39225403E+04-5.01703472E+01 2.43416999E+00 4.58166561E-02-3.41051998E-05 3
5.34704665E-09 3.11610278E-12-3.03007573E+04 1.74771898E+01-2.78278816E+04 4
52067-19-3
C2H4F Alfa-FLUOROETHYL RADICAL (CH3CHF) STATWT=2. SIGMA=1. IA=1.7795 IB=8.7444
IC=9.927 IR=0.48875 ROSYM=3. V(3)=587. 1/CM {HF298=-17.26 kcal} REF=CHEN, RAUK
& TSCHUIKOW-ROUX JCP 93,(1990),1187 NU=3183,3128,3073,2982,1516,1493,1447,1391,
1207,1144,1038,924,575,400.4 HF298=-18.083+/-2. kcal REF=Burcat G3B3 calc
MAX LST SQ ERROR Cp @ 6000 K 0.53%
C2H4F alfa-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 B 47.05156 1
5.75331333E+00 1.11537753E-02-3.96206053E-06 6.34664198E-10-3.77832181E-14 2
-1.17172690E+04-3.95888581E+00 4.74843909E+00 5.09114984E-04 3.62637445E-05 3
-4.54978044E-08 1.75184149E-11-1.07767888E+04 4.50273732E+00-9.09966697E+03 4
28761-00-4
C2H4F beta-Fluoroethyl radical CH2FCH2* SIGMA=1 STATWT=1 IA=2.0300 IB=8.4036
IC=9.7999 Ir=0.4887 ROSYM=2 V(3)=587. cm-1 Nu=3289,3283,3036,2959,1520,1475,
1424,1250,1134,1104,989,852,484,409.5 HF298=-14.601+/-2. kcal REF=Burcat G3B3
{HF298=-13.50 kcal REF=THERGAS; NONIST} Max Lst Sq Error Cp @ 6000 K 0.50%.
C2H4F beta-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 B 47.05156 1
6.17560952E+00 1.07042948E-02-3.78369889E-06 6.04072338E-10-3.58779020E-14 2
-1.00598272E+04-5.63727120E+00 4.38588734E+00 4.44184913E-03 2.81593156E-05 3
-3.89282386E-08 1.56055864E-11-9.03176880E+03 6.28370097E+00-7.34746654E+03 4
624-72-6
C2H4F2 1,2-DiFluoroEthane CH2FCH2F HFC-152 SYMNO=2 STATWT=1 IA=2.6303
IB=21.7818 IC=23.3466 Ir=2.9183 ROSYM=3 V(3)=2518 cm-1 Nu=274,459,824,
1087(2),1095,1195,1243,1312,1383,1481,1550,1561,1061,1066,3101,3127 REF=Burcat
G3B3 calc HF298=-450.44+/-4.92 kJ REF=ATcT C {HF298=-447.55 kJ REF=Burcat
G3B3 calc; HF298=-420.7 kJ REF=PM3} Max Lst Sq Error Cp @ 200 & 1300 K 0.65%.
C2H4F2 HFC-152 T 9/10C 2.H 4.F 2. 0.G 200.000 6000.000 B 66.04997 1
1.00315710E+01 1.11994308E-02-4.26519119E-06 7.11447245E-10-4.35028559E-14 2
-5.88192068E+04-2.85864919E+01 5.58943786E+00-1.13537115E-02 9.78443079E-05 3
-1.22110880E-07 4.76646013E-11-5.59730411E+04 2.61081947E+00-5.41655491E+04 4
75-37-6
C2H4F2 1,1-DiFluoroEthane CH3CHF2 HFC-152a SYMNO=1 STATWT=1 IA=8.9734
2978,2955,[1515],1461,1426,1414,1373,[1177],1138,956,938,573,460.5,377]
REF=G3B3 freq IR spectra + B3LYP [] HF298=-500.45+/-5.6 kJ REF=ATcT C 2011;
{HF298=-497.0+/-4. kJ REF=Webbook 2003; HF298=-505.42+/-8 kJ REF=Burcat G3B3
calc} Max Lst Sq Error Cp @ 6000 K 0.52%.
C2H4F2 HFC-152a T 6/11C 2.F 2.H 4. 0.G 200.000 6000.000 B 66.04997 1
7.67995887E+00 1.22243125E-02-4.37573530E-06 7.04756402E-10-4.21223621E-14 2
-6.36471392E+04-1.47344376E+01 3.25212905E+00 1.18717590E-02 2.57923969E-05 3
-4.29488908E-08 1.82237758E-11-6.18388446E+04 1.11051557E+01-6.01899571E+04 4
624-73-7
C2H4I2 1,2-DiIodoEthane (CH2I)2 SIGMA=2 STATWT=1 IA=3.0098 IB=277.8999
IC= 279.8460 Nu=3206,3183,3131,3122,1500,1491,1297,1252,1189,1097,1057,887,739,
580,494,157,133,99 REF=Burcat B3LYP/6-311G* HF298=73.123+/-0.88 kJ REF=ATcT C
(CH2I)2 DiIodoet T 9/11C 2.H 4.I 2. 0.G 200.000 6000.000 C 281.86210 1
8.99792320E+00 1.13468659E-02-4.02538767E-06 6.44386096E-10-3.83491665E-14 2
5.04473925E+03-1.48316454E+01 4.91611766E+00 9.85177542E-03 2.94591465E-05 3
-4.77833646E-08 2.04817633E-11 6.71549379E+03 9.12984712E+00 8.79462530E+03 4
N/A
C2H4ON *C(O)CH2NH2 Radical SIGMA=1 STATWT=2 IA=1.9786 IB=19.7527
IC=20.9831 Ir(NH2)=0.3219 ROSYM=2 V(3)=1106 cm-1 Ir(-CO)=1.9145 ROSYM=1
V(3)=900. cm-1 Nu=3568,3480,3068,2938,1939,1691.5,1494,1391.5,1295,1161,1103,
902,837.5,794,512,335 REF=Burcat G3B3 HF298=29.3+/-3.3 kJ REF=Marochkin &
Dorofeeva Comp Theor Chem 991,(2012),182 Max Lst Sq Error Cp @ 6000 K 0.43%.
*C(O)CH2NH2 T 1/13C 2.H 4.N 1.O 1.G 200.000 6000.000 B 58.05930 1
8.01030421E+00 1.10811782E-02-3.86479217E-06 6.09941040E-10-3.59555609E-14 2
2.32166149E+02-1.32136674E+01 3.09588178E+00 2.26389083E-02-9.28632089E-06 3
-4.68682083E-09 4.03902737E-12 1.68409365E+03 1.26338359E+01 3.52395992E+03 4
7570-26-5
1,2-C2H4(NO2)2 1,2-DinitroEthane SIGMA=1 STATWT=1 IA=14.2459 IB=83.5171
IC=96.7229 [Ir(NO2)=5.97 ROSYM=2 V(3)=28. cm-1]x2 Ir(CH2NO2)=3.222 ROSYM=1
V3=1763 cm-1 Nu=3193,3176,3134,3128,1679,1674,1497(2),1444,1427,1386,1312,1312,
1300,1226.5,1107(2),942,921,812,745,668,598,578,565,400,266,158 REF=Burcat G3B3
HF298=-23.1+/-0.3 kcal exper REF=Miroshnichenko et al Russ Chem. Bul
{HF298=-26.14+/-8. kcal REF=Burcat G3B3} HF298(liq)=-42.6+/-0.1 kcal
REF=Miroshnichenko et al ibid. Max Lst Sq Error Cp @ 6000 K 0.57%.
1,2-C2H4(NO2)2 T 4/12C 2.H 4.N 2.O 4.G 200.000 6000.000 B 120.06424 1
1.43529977E+01 1.68114636E-02-6.35596443E-06 1.05306727E-09-6.40116269E-14 2
-1.79978546E+04-4.14649274E+01 4.16496294E+00 2.05652549E-02 4.77904116E-05 3
-8.16586258E-08 3.49355489E-11-1.40574963E+04 1.69052185E+01-1.16243050E+04 4
557-75-5
C2H4O Vinyl Alcohol SIGMA=1 STATWT=1 A0=1.990 B0=0.352 C0=0.299
BROT(OH)=27.732 ROSYM=1 V(1)=229.63 V(2)=1413.54 V(3)=208.75 v(4)=-20.32
NU=3633.5,3121.7,3062.3,3009.4,1663,1411.8,1300.0,1259.7,1118,947.6,486.1,960,
816.66,698.9 REF=Ruscic ATcT E 2016 vibs and rot consts from Jacox 2003 except
nu3 and nu4 from B2PLYPD3/aug-cc-pVTZ quartic field calcs torsion from
B2PLYPD3/aug-cc-pVTZ relaxed scan HF298=-29.8 kcal REF=Holm & Losing JACS 104,
(1982),2648. {HF298=-28.85+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.42%
C2H3OH Vinyl alc A 5/16C 2.H 4.O 1. 0.G 200.000 6000.000 B 44.05256 1
7.20200781E+00 9.59749604E-03-3.34348031E-06 5.28604398E-10-3.11832760E-14 2
-1.79990363E+04-1.34267646E+01 1.95966153E+00 2.01744811E-02-1.09658218E-06 3
-1.62414813E-08 9.15736550E-12-1.64393370E+04 1.43785378E+01-1.49958326E+04 4
75-21-8
C2H4O OXYRANE (ETHYLENE OXIDE) SIGMA=2 IA=3.2793 IB=3.8059 IC=5.9511
NU=3006,1498,1271,1120,877,3063,1300,860,3006,1472,1151,892,3065,1142,822
REF=SHIMANOUCHI HF298=-52.635 kJ FROM JANAF 1985. HF0=-40.082 kJ {HF298=-53.668
kJ REF=Burcat G3B3 calc 1/2005; HF298=-52.681+/-1.32 REF=ATcT C 2011) Max Lst
Sq Error Cp @ 200 K ***1.17%*** @ 6000 K 0.59%.
C2H4O OXYRANE L 8/88C 2H 4O 1 0G 200.000 6000.000 B 44.05256 1
0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2
-0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3
-0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4
75-07-0
C2OH4 ACETALDEHYDE (CH3CHO) STATWT=1. SIGMA=1. IA=2.76748 IB=6.9781
IC=9.03498 Ir=0.44 ROSYM=3 V(3)=412.03 cm-1 Nu=3005,2967,2917,2822,1743,1441,
1420,1400,1352,1113,919,867,763,509 HF298=-166.19 kJ REF=CHAO, HALL,MARSH &
WILHOIT JCPRD 15, (1986) p.1369 {HF298=-165.364+/-0.3 kJ REF=ATcT C;
HF298=-170.7+/-1.5 kJ REF=Wiberg & Croker JACS 113,(1991),3447} Max Lst
Sq Error Cp @ 6000 K 0.59%.
CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 B 44.05256 1
0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2
-0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3
-0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4
60427-04-5
C2H4O- Acetaldehyde anion CH3CHO- SIGMA=1 STATWT=2 IA=1.6643 IB=8.5882
IC=9.6490 Ir=0.44 ROSYM=3 V3=412.03 cm-1 Nu=2974,2924,2664,2599,1539,1470,
1465,1388,1328.5,1104,1013,864,639,408 REF=Burcat G3B3 HF298=76.0+/-2.5 kJ
REF=Ruscic ATcT D 2013 {HF298=-55.597+/-1.91 kJ REF=ATcT C 2011; HF298=-70.84
C2H4O- CH3CHO- T 4/14C 2.H 4.O 1.E 1.G 298.150 6000.000 B 44.05311 1
5.67450200E+00 1.16560818E-02-4.24331335E-06 6.90949475E-10-4.16051947E-14 2
-1.18454271E+04-4.64267330E+00 3.87000269E+00 5.37882936E-03 2.35266108E-05 3
-2.99887734E-08 1.09499453E-11-1.06873224E+04 7.69334337E+00-9.14064689E+03 4
141-46-8
C2H4O2 Acetaldehyde-1-ol (Glycolaldehyde) OHCH2CH=O SIGMA=1 STATWT=1
IA=2.1757 IB=19.2373 IC=20.8858 Ir(OH)=0.14418 ROSYM=1 V(3)=258.8 cm-1 as
in OHCH2CH2OH Ir(CHO)=0.44 ROSYM=1 V(3)=412.03 cm-1 as in CH3CH=O Nu=3772,
3024,2994,2937,1845,1515,1451,1391,1246,1241,1112,1107,1000,741,544,322
HF298=-73.268 kcal REF=Burcat G3B3 {HF298=-75.02 kcal REF=Curran Therm
Private comm; HF298=-75.8+/-1.3 kcal exper -76.1+/-0.5 kcal CCSD(T)/VPT2
REF=Stanton et al JPC A 144,(2016) DOI:10.1021/acs.jpca6b00652} Max Lst Sq
Error Cp @ 6000 K 0.52%
C2H4O2 acetaldeh T11/09C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1
6.91088832E+00 1.23280849E-02-4.38373062E-06 7.03055164E-10-4.19009846E-14 2
-4.00211587E+04-6.96132551E+00 6.14926095E+00-5.96828114E-03 5.96003337E-05 3
-7.16663578E-08 2.74014411E-11-3.88356849E+04 1.86644598E+00-3.68696787E+04 4
64-19-7
C2H4O2(L) Acetic Acid liq CH3C(O)OH From Barin's tables 1987 HF298=-484.21+/-
0.17 kJ REF=Ruscic ATcT D 2013 {HF298=-248.089 kJ REF=Barin 1987} Max Lst Sq
Error Cp @ 3oo K 0.0%.
C2H4O2(L) Aceti acB 5/16C 2.H 4.O 2. 0.L 298.150 389.000 C 60.05196 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.48334956E+01 3.75831727E-05-5.46807947E-08 3
0.00000000E+00 0.00000000E+00-6.26605392E+04-6.53011500E+01-5.82367452E+04 4
64-19-7
C2H4O2 ETHANOIC (ACETIC) ACID STATWT=1 SIGMA=1 IA=7.40342 IB=8.85376
IC=15.7599 Brot(CH3)=5.6488 ROSYM=3 V(3)=168.23 cm-1 Brot(OH)=21.255 ROSYM=1
V(1)=2011. V(2)=3123. V(3)=192.4 cm-1 NU=3583,3051,2944,1788,1430,1382,1264,
1182,989,847,657,581,2996,1430,1048,642,(565,75 TORSION) HF298=-432.25 kJ.
REF=CHAO & ZWOLINSKI JPCRD 7,(1978),363. {HF298=-432.216+/-1.5 kJ REF=ATcT A
HF298=-433.2 kJ REF=Burcat G2B3 calc} HF298(liq)=-484.216+/-0.17 kJ REF=ATcT A
CH3COOH g 6/00C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1
7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14 2
-5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 3
-5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01-5.19873137E+04 4
N/A
C2H4O2+ Acetic Acid Cation SIGMA=1 STATWT=2 IA=7.2116 IB=9.0049 IC=15.6693
Brot(CH3)=5.6488 ROSYM=3 V(3)=168.23 Brot(OH)=21.255 ROSYM=1 V(1)=2011.
V(2)=3123. V(3)=192.4 cm-1 Nu=3581,3161.5,3110,3032,1578,1461,1437,1396,1292,
1201,1010,994,851,669,545,456 REF=Burcat G3B3 HF298=888.25+/-5.5 kJ
REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.89%.
C2H4O2+ Acetic T 8/11C 2.H 4.O 2.E -1.G 298.150 6000.000 B 60.05141 1
7.84748155E+00 1.32422705E-02-5.13410586E-06 8.70236660E-10-5.38279314E-14 2
1.03067936E+05-1.53850393E+01 1.32659489E+00 2.34219123E-02-2.11451166E-06 3
-1.12288445E-08 5.36690386E-12 1.05433094E+05 2.06480551E+01 1.06831311E+05 4
107-31-3
C2H4O2 MethylFormate HCOOCH3 SIGMA=1 STATWT=1 IA=4.1878 IB=12.2832
IC=15.9404 Ir(CH3)=0.51926 ROSYM=3 V(3)=272. cm-1 Nu=3188,3154,3079,3071,
1832,1524,1514,1488,1417,12461197,1185,1037,947,760,348,300 HF298=-357.796+/-
0.6 kJ REF=ATcT C 2011 {HF298=-363.6+/-8. kJ; REF=Burcat G3B3 calc;
HF298=-362. kJ REF=Hine & Klueppel JACS 96,(1974),2924; HF298=-355.5 kJ
REF=Hall & Baldt JACS 93,(1971),140; HF298=-358.15+/-7. kJ REF=Allendorf-Melius,
Sandia Database BAC/MP4 2008; HF298=-371.5+/-15. kJ/mol REF=Catoire et al IJCK
39,(2007),481} Max Lst Sq Error Cp @ 6000 K 0.58 %.
C2H4O2 methylfor T 7/11C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1
6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2
-4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3
-8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04 4
79-14-1
C2H4O3 Glycolyc acid HO-CH2-COOH SIGMA=1 STATWT=1 A0=0.356783 B0=0.135128
C0=0.099891 NU=3561(2),2928,2919,1774,1452,1439,1332,1265,1231,1143,1090,1019,
854,642,621,495,468,281,270 Ir(COOH)=1.9292 ROSYM=1 HF298=-583.0+/-10 kJ
HF0=-567.9 kJ REF=Dorofeeva JPCRD 30 (2001),475 Calculated from original tables
{HF298=-134.9 kcal REF=Vasiliu et al JPC C 115,(2011),15686 } Max Lst Sq Error
Cp @ 200 K 0.44%
C2H4O3 Glycolic T 8/03C 2.H 4.O 3. 0.G 200.000 6000.000 B 76.05136 1
1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2
-7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3
-7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4
14523-98-9
C2H4O4 METHANOIC(FORMIC) ACID (HCOOH)2 DIMER STATWT=1 SIGMA=2 IA=13.615
IB=37.724 IC=51.340 NU=3200,2956,1672,1395,1350,1204,675,232,215,1063,677,519,
1073,917,164,68,3110,2957,1754,1450,1365,1218,697,248 HF298=-820.94 kJ REF=CHAO
& ZWOLINSKI JCPRD 7,(1978),363 Max Lst Sq Error Cp @ 1300 K 0.52%
(HCOOH)2 g 6/01H 4.C 2.O 4. 0.G 200.000 6000.000 B 92.05076 1
1.16290877E+01 1.48350430E-02-5.39529730E-06 8.78327649E-10-5.28913935E-14 2
-1.03759141E+05-3.25539474E+01 5.12766712E+00 1.68445847E-02 2.91126892E-05 3
-5.07453504E-08 2.15546790E-11-1.01180748E+05 4.89873978E+00-9.87361420E+04 4
917-59-9
C2H4S Vinyl thiol Ethene-thiol CH2=CHSH SIGMA=1 STATWT=1 IA=1.6955
IB=14.5309 IC=16.1077 Nu=3253,3195,3169,2685,1685,1440,1317,1079,994,938,910,
706,598,364,170 HF298=19.234+/-2. kcal {HF298=19.24 kcal REF=RMG 2013} Max
C2H4S CH2=CHSH T 4/14C 2.H 4.S 1. 0.G 200.000 6000.000 B 60.11916 1
6.98505218E+00 1.04577373E-02-3.70232241E-06 5.91750605E-10-3.51754597E-14 2
6.68367919E+03-1.06970967E+01 2.91045262E+00 1.43828432E-02 1.16180074E-05 3
-2.72888281E-08 1.26745671E-11 8.11714537E+03 1.19800597E+01 9.67886935E+03 4
157458-71-4
C2H4S2 Methane(dithioic)acid? S=CH-S-CH3 SIGMA=1 STATWT=1 IA=2.6708
IB=15.6384 IC=17.2795 Nu=3178,3175,3121,3080,1494,1484,1389,1324,1057,1001,
991,836,755,688,421,241,203,138 HF298=18.682+/-2 kcal REF=Burcat G3B3
{HF298=18.47 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.45%.
CH3SCH=S HF298= T 4/14C 2.H 4.S 2. 0.G 200.000 6000.000 B 92.18516 1
9.06656776E+00 1.13119147E-02-4.01874724E-06 6.43940281E-10-3.83481630E-14 2
5.62885980E+03-2.01531240E+01 3.89587362E+00 1.64083352E-02 1.49287565E-05 3
-3.39124904E-08 1.56448524E-11 7.43797666E+03 8.59260340E+00 9.40109375E+03 4
95241-02-4
C2H4S4 Ethylenetetrathiol 2(HS)C=C(SH)2 SIGMA=4 STATWT=1 IA=50.7592
IB=61.5320 IC=111.3179 [Ir(SH)=0.55764 ROSYM=1 V(3)=1100. cm-1]x4
Nu=2664.5(2),2659,1581.5,1033,1000,975,927,905.5,848,685,523,421.5,362,326,301,
277,240,228 HF298=38.091+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @
6000 K 0.27%.
C2H4S4 (HS)2C=C( T 5/14C 2.H 4.S 4. 0.G 200.000 6000.000 B 156.31716 1
1.76798784E+01 7.46105440E-03-2.69247596E-06 4.35870239E-10-2.61404906E-14 2
1.31166685E+04-5.50858759E+01 6.56698976E-01 9.02111376E-02-1.60455728E-04 3
1.36722432E-07-4.42763533E-11 1.61309593E+04 2.42713239E+01 1.91680260E+04 4
291-22-5
C2H4S4 Cy 1,2,4,5-Tetrathiane (cy) SIGMA=4 STATWT=1 IA=40.4571 IB=52.5418
IC=74.7574 Nu=3146.2(2),3079(2),1468(2),1238,1249,1140,1131,859,856,702,695,
640,626.5,500,477,394.5,304.5,248.5,192,186,64.56 HF298=25.110+/-2. kcal
C2H4S4 HexaCy-1245T 5/14C 2.H 4.S 4. 0.G 200.000 6000.000 B 156.31716 1
1.44577255E+01 1.20086638E-02-4.30719586E-06 6.94788051E-10-4.15755210E-14 2
7.01399808E+03-4.56988894E+01 1.68376272E+00 5.40614623E-02-5.64601939E-05 3
2.86043138E-08-5.07693893E-12 1.01755855E+04 1.85198854E+01 1.26357705E+04 4
2025-56-1
C2H5 ETHYL RAD. STATWT=2 SIGMA=1 IA=0.2917 IB=3.6874 IC=3.9786 IR=0.1812
ROSYM=6. V6=16.6 cm-1 NU=3128.7,3037,2987,2920,2842,1440(2),1425,1366,1175,
1138,958,780,528.1 HF298=119.7+/-0.7 kJ REF=Ruscic IUPAC Task Group
{HF298=119.9+/-0.4 kJ REF=ATcT C 2011; HF298=28.36 Kcal. REF= Chen, Rauk &
Tschuikow-Roux (1990)} Max Lst Sq Error Cp & 6000 K 0.58%
C2H5 ethyl radic IU1/07C 2.H 5. 0. 0.G 200.000 6000.000 B 29.06110 1
4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2
1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3
-5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4
14936-94-8
C2H5+ Ethyl cation SIGMA=1 STATWT=1 IA=0.7921 IB=3.1545 IC=3.5368
Ir=0.1812 ROSYM=3 V(3)=1253. cm-1 Nu=3270,3254,3157,3156,2166,1593,1493,1373,
1305,1261.6,1152,1142,1085,847 REF=Burcat G3B3 HF298=909.095+/-0.38 kJ
1300 K 0.59%
C2H5+ Ethyl cat T 7/11C 2.H 5.E -1. 0.G 298.150 6000.000 B 29.06055 1
4.51216952E+00 1.21494198E-02-4.29520899E-06 6.85862484E-10-4.07424866E-14 2
1.07008271E+05-1.65830449E+00 2.18581188E+00 8.68221475E-03 1.98613711E-05 3
-2.90897285E-08 1.13718311E-11 1.08177421E+05 1.28725734E+01 1.09338374E+05 4
25013-41-6
C2H5- Ethyl anion SIGMA=1 STATWT=1 IA=0.8785 IB=3.8646 IC=4.0153 Ir=0.1812
ROSYM=3 V(3)=1253 cm-1 Nu=2899,2871,2780,2764,2457,1531,1503,1478,1425,1273,
1128,943,885,804 REF=Burcat G3B3 HF298=138.43+/-2.4 kJ REF=ATcT C 2011
C2H5- Ethyl anio T 7/11C 2.H 5.E 1. 0.G 298.150 6000.000 B 29.06165 1
4.66552747E+00 1.24688799E-02-4.51362795E-06 7.32101899E-10-4.39606976E-14 2
1.42369193E+04-2.35820915E+00 1.80036726E+00 1.32986725E-02 7.56686833E-06 3
-1.55255634E-08 6.16857594E-12 1.54822601E+04 1.44296633E+01 1.66492072E+04 4
74-96-4
C2H5Br ETHYL-BROMIDE SIGMA+1 STATWT=1 IA=2.8052 IB=22.5748 IC=24.3415
Ir=0.5218 ROSYM=3 V(3)=1361.6 cm-1 REF=Burcat G3B3 Nu=3018,2982(2),2937,
2880,1451(3),1386,1252,1248,1061,964(2),770,583,290 REF=Shimanouchi
HF298=-63.54+/-0.27 kJ REF=ATcT D 2011 {HF298=-61.60+/-1.01 kJ REF=ATCT A;
HF298=64.015 kJ REF=Stull Westrum & Sinke (1969); HF298=64.48 kJ REF=Burcat
G3B3; HF298=-61.9 kJ HF0=-39.95 kJ REF=CRC 2001} Max Lst Sq Error Cp @ 200 K
& 6000 K 0.54%.
C2H5Br Ethyl Br T 5/14C 2.H 5.BR 1. 0.G 200.000 6000.000 B 108.96510 1
6.95070251E+00 1.28745879E-02-4.60677674E-06 7.41546349E-10-4.42963110E-14 2
-1.08737940E+04-1.00581106E+01 3.62922182E+00 6.37339669E-03 3.97781783E-05 3
-5.78260426E-08 2.39610095E-11-9.25586666E+03 1.07157820E+01-7.64206189E+03 4
540-51-2
BrC2H5O Bromoethanol BrCH2CH2OH SIGMA=1 STATWT=1 IA=2.9591 IB=51.1539
IC=53.04975 Ir(BrCH2)=0.5218 ROSYM=1 V(3)=1381.6 cm-1 Ir(OH)=0.1363 ROSYM=1
V(3)=1049. cm-1 Nu=3757,3200,3130,3050,3014,1556,1517,1468.5,1313,1288,1227,
1212.5,1073.1023,1016,792,672,331,219 HF298=-220.75+/-0.53 kJ REF=ATcT C 2011
{HF298=-212.75+/-8. kJ REF=Burcat G3B3; HF298=-214.9 kJ REF=NIST 94;
HF298=-217.6 kJ REF=Liebmann JPCRD 17 Supl 1 1988} Max Lst Sq Error Cp @ 6000
K 0.44%
BrC2H4OH ATcT C T 7/11C 2.H 5.O 1.BR 1.G 200.000 6000.000 B 124.96450 1
9.09810264E+00 1.27482258E-02-4.46427461E-06 7.08490316E-10-4.19127568E-14 2
-3.04612030E+04-1.78056974E+01 3.37269618E+00 1.68569661E-02 2.26813656E-05 3
-4.54484327E-08 2.05860362E-11-2.84250725E+04 1.42911026E+01-2.65499711E+04 4
75-00-3
C2H5CL CHLOROETHANE SIGMA=1 STATWT=1 IA=2.6708 IB=15.6384 IC=17.2795
Ir=0.5123 ROSYM=3 V3=1341 cm-1 REF=Burcat G3B3 Nu=3014,2986,2967,2946,2881,
1463,1448(2),1385,1289,1251,1081,974(2),786,677,336 REF=Shimanouchi
HF298=-111.235+/-0.2 kJ HF0=-96.65 kJ REF=ATcT C {HF298=-112.1+/-0.7 kJ
REF=Manion JPCRD 31,(2002),123; HF298=-109.62 kJ REF=Burcat G3B3 calc} Max
Lst Sq Error Cp @ 200 K & 6000 K 0.58%
C2H5CL T06/11C 2.H 5.CL 1. 0.G 200.000 6000.000 B 64.51380 1
6.77417343E+00 1.30492053E-02-4.67370081E-06 7.52809912E-10-4.49899075E-14 2
-1.65816334E+04-1.05157529E+01 3.58369774E+00 5.02103864E-03 4.39001544E-05 3
-6.22537878E-08 2.56063949E-11-1.49469870E+04 9.85386437E+00-1.33784192E+04 4
107-07-3
ClC2H4OH ChloroEthanol SIGMA=1 STATWT=1 IA=2.8622 IB=34.7231 IC=36.5245
Ir(CH2CL)=0.5123 ROSYM=1 V(3)=1341 cm-1 Ir(OH)=0.1363 ROSYM=1 V(3)=1049.
Nu=3761,3181,3118,3049,3013,1557.6,1521,1475,1322.5,1315,1246,1218,1080,1077,
1024,811,762,386,249 HF298=-266.76+/-0.6 kJ REF=ATcT C 2011 {HF298=-257.14
+/-8. kJ REF=Burcat G3B3; HF298=-257.6 kJ REF=NIST 94; HF298=-259.4 kJ
REF=Liebmann JPCRD 17 Supl. 1 1988} Max Lst Sq Error Cp @ 200 & 6000 K 0.45%.
ClC2H4OH ATcT C T 7/11C 2.H 5.O 1.CL 1.G 200.000 6000.000 B 80.51320 1
8.83347592E+00 1.30143842E-02-4.56709437E-06 7.25868907E-10-4.29855768E-14 2
-3.59426847E+04-1.77645837E+01 3.29692646E+00 1.55882422E-02 2.61100777E-05 3
-4.87088753E-08 2.16772781E-11-3.39041549E+04 1.36162832E+01-3.20836706E+04 4
81475-21-0
C2H5O2Cl Alfa-CHLORO-PEROXYETHANE CH3CHClO-OH SIGMA=3 IA=39.142 IB=24.814
IC=16.91 IR(C-C)=0.511373 IR(C-O)=4.14245 IR(O-O)=0.144446 V(3)(C-C)=1490.
cm-1 V(3)(C-O)=1479.46 cm-1 V(3)(O-O)=2427.3 cm-1 NU=3652,3019,2989,2977,2909,
1469,1464,1428,1416,1359,1300,1167,1122,1068,1009,890,632,518,430,316,305
HF298=-50.9 KCAL REF=Lay et al JPC 100,(1996),8240 Max Lst Sq Error Cp @ 6000 K
0.6%
C2H5O2CL T01/97C 2.H 5.O 2.CL 1.G 200.000 6000.000 B 96.51320 1
1.15961106E+01 1.46988166E-02-5.56315884E-06 9.24997440E-10-5.64231971E-14 2
-3.06724523E+04-3.20337220E+01 3.19878206E+00 2.50806853E-02 1.51506919E-05 3
-4.08074392E-08 1.89776224E-11-2.77443750E+04 1.43864750E+01-2.56137283E+04 4
353-36-6
C2H5F ETHYL-FLUORIDE SIGMA=1 IA=2.3264 IB=8.9839 IC=10.2529 Ir=0.5138
ROSYM=3 V(3)=1196.2 cm-1 REF=Burcat G3B3 calc NU=415,810,880,1048(2),1108,
1277,1365,1395,1449(2),1479,2915,2941,3003(3) REF=Shimanouchi HF298=-272.54+/-
0.94 kJ REF=ATcT C 2011 {HF298=-261.5 kJ HF0=-246.7 kJ REF=Zachariah,
Westmoreland, Burgess, Tsang & Melius JPC 100,(1996),8737-8747} Max Lst Sq
Error Cp @ 6000 K 0.58%.
C2H5F T 6/11C 2.H 5.F 1. 0.G 200.000 6000.000 B 48.05950 1
6.18081698E+00 1.35890229E-02-4.87040213E-06 7.84862029E-10-4.69209214E-14 2
-3.58341343E+04-7.96594699E+00 4.00577312E+00-3.11043983E-04 5.57188865E-05 3
-7.28404563E-08 2.90642195E-11-3.43213851E+04 7.92813391E+00-3.27788408E+04 4
371-62-0
FC2H4OH 2-FluoroMethanol SIGMA=1 STATWT=1 IA=2.69555 IB=21.3667 IC=23.
Ir(CH3)=0.5138 ROSYM=1 V(3)=1196.2 cm-1 Ir(OH)=0.1362 ROSYM=1 V(3)=1049.
Nu=3768,3115,3063,3037,3004,1564,1551,1498,1410,1314,1260,1241,1184,1095,1091,
1030,834,471,286 HF298=-424.32+/-1.05 kJ REF=ATcT C 2011 {HF298=-415.998+/-8.
kJ REF=Burcat G3B3; HF298=-418.4 kJ REF=Liebmann JPCRD 17, Supl. 1 1988;
HF298=-407.8 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.49%.
FC2H4OH ATcT C T 7/11C 2.H 5.O 1.F 1.G 200.000 6000.000 B 64.05890 1
8.09431582E+00 1.37687296E-02-4.86041044E-06 7.75609878E-10-4.60619283E-14 2
-5.47148138E+04-1.49326638E+01 3.70077938E+00 1.04757814E-02 3.59870877E-05 3
-5.59705286E-08 2.35390631E-11-5.28211263E+04 1.13051082E+01-5.10336749E+04 4
75-03-6
C2H5I ETHYL-IODIDE SIGMA=1 STATWT=1 IA=3.01101 IB=24.4525 IC=26.4039
Ir=0.5225 ROSYM=3 REF=Burcat PM3 calc V(3)=1126.2 cm-1 REF=Kasuya J. Phys.
Soc Jap. 15,(1960),296. Nu=3024,2924,2979,2929,2884,1454,1444,1393,1378,1218,
1077,992,962(2),741,525,510,262 REF=IR Webbook; V17 from Sheppard JCP 17,(1949),
79-83. HF298=-7.047+/-0.56 kJ REF=ATcT A HF0=+8.25 kJ {HF298=-8.37 kJ
REF=Stull Westrum Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.51%.
C2H5I ATcT/AC 2.H 5.I 1. 0.G 200.000 6000.000 B 155.96557 1
7.97461860E+00 1.28549646E-02-4.59993101E-06 7.40450718E-10-4.42307467E-14 2
-4.37826965E+03-1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05 3
-3.10554440E-08 1.46462936E-11-2.52381380E+03 1.49681231E+01-8.47554456E+02 4
624-76-0
C2H5IO 2-IodoEthanol ICH2CH2OH SIGMA=1 STATWT-1 IA=7.3114 IB=48.0926
IC=52.9445 Nu=3740,3178,3108,3059,3010,1509,1469,1425,1405,1281,1196.5,1177,
1091,1005,916,816,506,433,372,244,126.5 REF=Burcat B3LYP/6-311G* HF298=-150.2
+/-2.36 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.49%.
C2H5IO 2-Iodoeth T 9/11C 2.H 5.I 1.O 1.G 200.000 6000.000 C 171.96497 1
8.66482987E+00 1.41417601E-02-4.99265774E-06 7.96793535E-10-4.73238005E-14 2
-2.19508561E+04-1.67170365E+01 4.08070878E+00 1.14618353E-02 3.47887057E-05 3
-5.48634796E-08 2.30956318E-11-2.00007499E+04 1.05058787E+01-1.80648048E+04 4
593-67-9
C2H5N EthenylAmine (VinylAmine) CH2=CHNH2 SIGMA=1 STATWT=1 IA=1.4821
IB=8.4336 IC=9.8204 Ir(NH2)=0.2934 ROSYM=2 V(3)=1301. cm-1 Nu=3629,3530,
3258,3176,3166,1742,1682,1474,1350,1304,1090,1008,969,809,738,635,470,[356 int.
rotation] Max Lst Sq Error Cp @ 200 K 0.51%.
C2H3NH2 VinylAmin T 2/16C 2.H 5.N 1. 0.G 200.000 6000.000 B 43.06784 1
6.67334716E+00 1.23709019E-02-4.25613709E-06 6.67035118E-10-3.91035959E-14 2
3.82681764E+03-1.09013899E+01 1.91662403E+00 1.74371981E-02 1.36388889E-05 3
-3.33091093E-08 1.57324418E-11 5.42511104E+03 1.53255753E+01 6.83368232E+03 4
151-56-4
C2H5N Aziridine (Ethylenimine) cy(-CH2-CH2-NH-) SIGMA=1 STATWT=1 IA=3.6677
IB=3.9698 IC=6.2577 Nu=3338,3079(2),3015(2),1482,1463,1268,1237,1211,1131,
1095,1090,998,904,856,817,773 HF298=31.0275+/-2. kcal REF=Burcat G3B3; vib=
Shimanouchi HF298(liq)=91.90+/-0.59 kJ REF=Nelson Jessup J.Res. NBS 48,(1952),
206 Max Lst Sq Error Cp @ 200 K ***1.4%*** @ 6000 K 0.57%.
C2H5N Aziridine T12/14C 2.H 5.N 1. 0.G 200.000 6000.000 B 43.06784 1
5.87827047E+00 1.41670268E-02-5.04892684E-06 8.10736599E-10-4.83535217E-14 2
1.24586906E+04-9.25342869E+00 3.44266014E+00-9.03190609E-03 9.17957419E-05 3
-1.17866449E-07 4.74187067E-11 1.43880955E+04 1.00400668E+01 1.56135551E+04 4
79-24-3
C2H5NO2 Nitro-Ethane STATWT = 1 IA = 7.8351 IB = 20.3280 IC = 27.1176
Ir(NO2) = 5.97 ROSYM = 2 V(2) = 0.08 kcal/mole Ir(CH3) = 0.51666 ROSYM = 3
V(3) = 3.5 kcal/mole NU=3003,(2961),2956,(2929),2754,1582,1561,(1465),1460,
(1447),1400,1386,1252,1141,1117,996,881,774,(639,591,501,286). HF298=-25.806+/-
2. kcal REF=Burcat G3B3 {HF298=-24.5+/-0.3 kcal REF=Mirishnichenko et al
Russ Chem Bul 59,(2010),890; HF298=-24.8 kcal REF=Melius Database 1988 D74B}
HF298(liq)=-34.4+/-0.1 REF=Mirisnichenko et al ibid Max Lst Sq Error Cp @
1300 K 0.61%
C2H5NO2 NitroEth T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1
9.29092218E+00 1.61241540E-02-5.95122756E-06 9.76015021E-10-5.90147816E-14 2
-1.73718622E+04-2.11218316E+01 4.43720206E+00 8.25501813E-03 5.01013815E-05 3
-7.12335325E-08 2.88207797E-11-1.49913491E+04 9.09921108E+00-1.29860093E+04 4
56-70-6
C2H5NO2 Glycine NH2-CH2-C(O)OH SIGMA=1 STATWT=1 IA=8.1465 IB=21.2300
IC=28.4581 Ir(NH2)=0.3042 ROSYM=2 V(3)=1224. cm-1 est Ir(-C(O)OH)=3.1684
ROSYM=1 V(3)=1224. Cm-1 Nu=3685,3579,3489,3083,2942,1853,1677,1526,1471,1355,
1281,1233,1167,1119.5,1038,871,847,689,630,524,461,284 HF298=-93.62+/-2 kcal
REF=Burcat G3B3 calc {HF298=-390.5+/-4.6 kJ REF=Thermochim Acta 20,(1977),371;
HF298=-94.2 kcal REF=Karton Martin et al Theor Chem Acc 133,(2014),1483} Max
Glycine NH2-CH2 T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1
1.04280565E+01 1.41734637E-02-4.97241630E-06 7.86325514E-10-4.63337386E-14 2
-5.15744846E+04-2.19428452E+01 2.15850684E+00 2.95219643E-02 2.14978903E-06 3
-2.87489338E-08 1.52877693E-11-4.90362594E+04 2.22831375E+01-4.71111443E+04 4
598-55-0
C2H5NO2 Methyl Carbamate CH3-O-C(O)-NH2 SIGMA=1 STATWT=1 IA=7.9098
IB=19.1979 IC=26.5461 Ir(CH3)=0.5166 ROSYM=3 V(3)=1224. cm-1 Ir(NH2)=0.312
ROSYM=2 V(3)=1106. cm-1 REF=Burcat G3B3 HF298=412+/-3 kJ REF=Marochkin and
Dorofeeva Ind Eng Chem Res 51,(2012),5372 G4 {HF298=-425.3 kJ Bernard Boukari
Thermochim Acta 16,(1976),267; HF298=-439.8 kJ REF=Zeng et al Ind Eng Chem Res
49,(2010),5543} HF298(cr)=-485.6 kJ REF=Marochkin & Dorofeeva Ind Eng Chem Res
51,(2012),5372 G4 Max Lst Sq Error Cp @ 6000 K 0.44%.
CH3-O-C(O)-NH2 H T07/12C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1
1.01702746E+01 1.43671285E-02-5.02605594E-06 7.97251028E-10-4.71522360E-14 2
-5.38853940E+04-2.66661973E+01 1.98310225E+00 3.43813760E-02-1.64579732E-05 3
-5.14920923E-09 5.50415007E-12-5.15183518E+04 1.61848243E+01-4.95519279E+04 4
625-58-1
C2H5ONO2 Ethyl Nitrate STATWT = 1 IA = 9.9190168 IB = 32.356995 IC = 36.4527
Ir(NO2) = 5.96 ROSYM =2 V(2) = 9.1 kcal/mole Ir(CH3) = 0.5166 ROSYM = 3
V(3) = 3.5 kcal NU= 3003,2959,2946,2933,2877,1703,1481,1468,1455,1427,
1403,1355,1296,1172,1086,1066,968,878,815,790,692,589,396,342,207.
REF = Melius Database 1988 P73BN HF298 = -37.04 kcal REF = Gray, Pratt
& Larkin J. Chem. Soc (1956),210 Max Lst Sq Error Cp @ 1300 K 0.65%
C2H5NO3 EtNitrate T06/10C 2.H 5.N 1.O 3.G 200.000 6000.000 B 91.06604 1
1.21643589E+01 1.69576945E-02-6.41389027E-06 1.06794641E-09-6.52240812E-14 2
-2.42021013E+04-3.77101876E+01 3.65328660E+00 1.99454003E-02 3.75082751E-05 3
-6.52184413E-08 2.78223648E-11-2.08315245E+04 1.12569939E+01-1.86401517E+04 4
871-31-8
C2H5N3 Ethyl Azide SIGMA=1 STATWT=1 IA=6.1562 IB=25.6515 IC=29.3530
Ir(CH3)=0.52082 ROSYM=3 V(3)=5533 cm-1 Ir(N3)=4.17776 ROSYM=2 V(3)=3186 cm-1
Nu=3143,3132,3117,3055,3043,2257,1537,1522,1520,1438,1400,1345,1301,1172,1105,
1005,856,808,663,576,400,282 HF298=63.784 kJ HF0=68.689 kJ REF=Burcat G3B3
calc {HF298=64.5 kcal REF=G2 calc Rogers & McLafferty JCP 103(18),(1995),8302}
C2H5N3 EthylAzyd A12/04C 2.H 5.N 3. 0.G 200.000 6000.000 B 71.08132 1
8.45447539E+00 1.82737204E-02-6.90153724E-06 1.13973210E-09-6.90183206E-14 2
2.79139524E+04-1.89068556E+01 3.12866430E+00 1.66008875E-02 3.04096708E-05 3
-4.97574008E-08 2.05155505E-11 3.02464801E+04 1.27193417E+01 3.20971718E+04 4
41719-24-8
C2H5N3O5 NENA Nitrato Ethyl NitrAmide HN(NO2)CH2CH2ONO2 SIGMA=1 STATWT=1
IA=18.5 IB=171.1916 IC=177.1192 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2
Nu=3600,3169,3137,3099,3084,1765,1706,1544,1503,1458,1437.5,1393,1632,1345,1325,
1258,1174,1128,1090,1033,965,876,831,777,761,734,709,649,582,531,379.5,325,282,
180,158.6,113,77.6 REF=Burcat B3LYP/6-31G(d) HF298=-75.07+/-3. kJ REF=Turker
& Atalar J.Hazardous Materials 162,(2009),193 cis {HF298=-13.2 kcal REF=Therm 94
very rough approx.} HF298=-64.09+/-3 kJ trans REF=Turker & Atalar IBID Max
C2H5N3O5 NENA T 4/14C 2.H 5.N 3.O 5.G 200.000 6000.000 B 151.07832 1
1.79523968E+01 2.19528560E-02-8.17143067E-06 1.34694555E-09-8.17155502E-14 2
-1.69496915E+04-6.01602075E+01 6.89114299E+00 2.09075976E-02 6.69839610E-05 3
-1.06507631E-07 4.47239816E-11-1.24151009E+04 4.46589106E+00-9.02879424E+03 4
2154-50-9
C2H5O ETHYL-OXIDE RAD (CH3CH2O) SIGMA=1 STATWT=2 IA=2.1281 IB=8.8117
IC=9.9060 Ir=0.4303 ROSYM=3 V(3)=737.5 cm-1 NU=3015,3004,2937,2824,
2790,1468,1458,1378,1360,1321,1206,1064,1046,872,856,475,406 T0=355 IA=2.3996
IB=8.1338 IC=9.4591 IR=0.4375 V(3)=1029.5 cm-1 ROSYM=3 NU=3040,3028,2951,
2866,2850,1514,1471,1445,1356,1268,1216,1107,934,912,874,577,369,(249 torrsion)
HF298=-11.47+/-0.5 kJ REF=ATcT C 2011 {HF298=-13.6+/-4.0 kJ HF0=-0.2+/-4.0 kJ
REF=DeTuri & Ervin JPC 103 (1999),6911 for HF298 and G3MP2B3 calculations for
the vibrations and moments of inertia. Ruscic et al JPCRD 34,(2005),573} MAX
LST SQ ERROR @ 6000 K 0.56 %.
C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1
6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2
-4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3
-4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4
16331-64-9
C2H5O- Ethoxy anion SIGMA=1 STATWT=1 IA=2.1897 IB=8.6895 IC=9.8236
Ir(CH3)=0.4303 ROSYM=3 V(3)=735.5 cm-1 Nu=3046,3019,2928,2423,2286,1561,1511,
1492,1439,1359.5,1281,1280,1204.6,1051,786.5,771,415 REF=Burcat G3B3
HF298=-184.37+/-0.93 kJ REF=ATcT C 2011 {HF298=-180.48+/-8. kJ REF=Burcat
C2H5O- Ethoxy a T 8/11C 2.H 5.O 1.E 1.G 298.150 6000.000 B 45.06105 1
5.60271948E+00 1.44833784E-02-5.28185233E-06 8.61137450E-10-5.19004263E-14 2
-2.51161257E+04-5.48046164E+00 3.88372350E+00 3.62648836E-03 3.51129473E-05 3
-4.19767979E-08 1.49671213E-11-2.37279385E+04 7.57798845E+00-2.21744877E+04 4
4422-54-2
C2H5O (CH2CH2OH) RADICAL SIGMA=1 STATWT=2 IA=2.1001 IB=8.6720 IC=10.0014
REF=Chem3D Ir(CH2)=0.79 Ir(OH)=.1363 ROSYM(OH)=1 V(3)=70.3 cm-1 ROSYN(CH2)=2
V(3)=1049 cm-1 REF= Burcat, Miller & Gardiner TAE Report 504 1983 NU=3705,
3093,2985,2855,2811,1501,1458,1409,1254,1223,1102,1042,951,853,433,376
REF=Yamada, Bozzelli, Lay JPC A 103 (1999),7646 Vib=scaled x 0.9; HF298=-25.82
+/-0.6 kJ REF=ATcT C 2011 {HF298=5.70+/-0.85 kcal REF=Bozzelli JCP 105,(2001),
9543 MAX LST SQ ERROR Cp @ 6000 K 0.48 %
C2H5O CH2CH2OH T05/11C 2.H 5.O 1. 0.G 200.000 6000.000 C 45.06050 1
7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2
-6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3
-3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4
2348-46-1
C2H5O (CH3CHOH) RADICAL SIGMA =1 STATWT=2 IA=1.8971 IB=8.9667
IC=10.2405 IR(CH3)=.47087 IR(OH)=.14477 ROSYM(CH3)=3 V(3)=1158. cm-1
ROSYM(OH)=1 V(3)=70.3 cm-1 NU=3734,3203,3164,3027,2956,1519,1500,1459,1425,
1327,1213,1072,1037,923,612,407. REF=Janoschek & Rossi Int.J. Chem. Kinet 36
(2004),661 HF298=-55.29+/-0.6 kJ REF=ATcT C 2011 {HF298=-54.03+/-4.0 kJ
REF=Janoschek & Rossi Int.J. Chem. Kinet 36 (2004),661; HF298=-13.34+/-.85 kcal
REF=Bozzelli et al JCP 105,(2001),9543; HF298=-5.0 KCAL REF= Benson.} Max Lst
Sq Error Cp @ 6000 K 0.48%
C2H5O CH3CH*OH T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1
6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2
-9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3
-4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4
18682-96-7
C2H5O+ CH3C*HOH+ Radical cation SIGMA=1 STATWT=1 IA=1.5989 IB=8.6167 IC=9.7974
Ir=(CH3)=0.4303 ROSYM=3 V(3)=735.5 Nu=3591,3192,3158,3050.5,3013.5,1667,1454,
1449,1441.5,1364,1311,1144,1112,961,934,661,490 REF=Burcat G3B3 HF298=601.016
+/-0.4 kJ REF=ATcT C 2011 {HF298=594.8+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.56%
C2H5O+ CH3C*HOH T08/11C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1
5.50385517E+00 1.37897604E-02-4.85148796E-06 7.72187876E-10-4.57680453E-14 2
6.95543458E+04-4.64258701E+00 2.68209398E+00 1.20727100E-02 1.65744477E-05 3
-2.68361777E-08 1.06754734E-11 7.08504967E+04 1.23760095E+01 7.22851978E+04 4
88032-18-2
C2H5O- CH3C*HOH- Radical anion SIGMA=1 STATWT=1 IA=2.2970 IB=9.0903
IC=10.3524 Ir(CH3)=0.4303 ROSYM=3 V(3)=735.5 cm-1 Ir(OH)=0.1363 ROSYM=1
V(3)=800. cm-1 est. Nu=3769,2954,2891,2735.5,2654,1540,1480,1399,1350.5,1214,
1101,1032,911,893,723,383 REF=Burcat G3B3 HF298=-39.32+/-2.4 kJ REF=ATcT C
2011 {HF298=-8.15+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.52%
C2H5O- CH3C*HOH T08/11C 2.H 5.O 1.E 1.G 298.150 6000.000 B 45.06105 1
6.84195991E+00 1.23350454E-02-4.37118087E-06 6.99224927E-10-4.15909399E-14 2
-7.74897294E+03-9.52238007E+00 2.73686117E+00 2.06277200E-02-7.16876459E-06 3
-3.02068315E-09 2.28832499E-12-6.39368976E+03 1.25982451E+01-4.72908205E+03 4
16520-04-0
C2H5O CH2-O-CH3 RAD SIGMA=1 STATWT=2. IA=1.7787 IB=7.8857 IC=9.0727
IR(CH2)=0.30289 V(3)=700 cm-1 ROSYM=2 IR(CH3)=0.47197 V(3)=951 cm-1
ROSYM=3 NU=3262,3155,3112,3079,3020,1530,1521,1515,1479,1301,1264,1183,1151,
976,678,431 HF298=0.98 kJ HF0=14.08 kJ REF=Janoshcek Rossi IJCK 36,(2004),
661 {HF298=-2 kcal REF=Benson; HF298=-2.8+/-1.2 kcal REF=MacMillen Golden 1982
HF298=-1.2 kcal REF=NIST 94} MAX LST SQ ERROR Cp @ 6000 K 0.52 %.
C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1
5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2
-2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3
-2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4
23653-97-6
C2H5O+ Oxonium MethylMethylene CH3O=CH2+ SIGMA=1 STATWT=1 IA=1.5384 IB=8.2382
IC=9.2349 Nu=3256,3227,3224,3113,3100,1714,1514,1497,1471,1447,1284,1207,1180,
1165,790,582,435,167 HF298=676.909+/-8 kJ REF=Burcat G3B3 (thermal electron)
{HF298=663. kJ REF=Lias et al JPCRD 17,(1988),Suppl. 1 (thermal electron} Max
C2H5O+ CH3-O=CH2+ T11/14C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1
5.23682452E+00 1.45674929E-02-5.15192045E-06 8.22867349E-10-4.88896791E-14 2
7.87093166E+04-3.31148010E+00 3.32715925E+00 7.43454980E-03 2.71006098E-05 3
-3.59610292E-08 1.35250850E-11 7.99157892E+04 9.75450337E+00 8.14129756E+04 4
38607-31-7
C2H5O+ Oxyrane (Ethyleneoxide) Protonated (Oxonium) [CH2CH2]OH+ SIGMA=2
STATWT=1 IA=3.9183 IB=4.1357 IC=6.6672 Nu=3599,3303,3293,3188,3185,1539,
1507,1307,1236,1233,1220,1158,1104,1014,887,818,775,610 REF=Burcat G3B3
G3B3; HF298=697. kJ REF=Lias et al JPCRD 17,(1988),Supplement 1 (all thermal
electron)} Max Lst Sq Error Cp @ 1300 K 0.55%.
C2H5O+ (CH2CH2)OH+T12/14C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1
5.70791482E+00 1.39321006E-02-4.87755699E-06 7.73937429E-10-4.57782079E-14 2
8.30274882E+04-8.39211861E+00-5.22964914E-01 2.30971327E-02 5.20358577E-06 3
-2.33955821E-08 1.11084462E-11 8.51270059E+04 2.57116207E+01 8.60026628E+04 4
28287-76-5
C2H5O2 Ethane-di-ol Radical HOCH2CH2O* SIGMA=1 STATWT=2 IA=4.6786
IB=16.0865 IC=18.2884 Ir(OH)=0.143166 ROSYM=1 V(3)=258.8 Ir(HOCH2)=2.46911
ROSYM=1 V(3)=220. cm-1 Nu=3760,3033,2982,2960,2927,1538,1475,1412,1379,1295,
1269,1162,1106,1088,983,883,562,358,327 HF298=-38.154+/-2 kcal REF=Burcat G3B3
{HF298=-39.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.52%.
C2H5O2 HOCH2CH2O T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1
7.58428721E+00 1.43740979E-02-5.10671374E-06 8.15279734E-10-4.84032333E-14 2
-2.27651071E+04-9.23005718E+00 6.13357017E+00-6.35577514E-03 7.27612203E-05 3
-8.99937127E-08 3.50732453E-11-2.12275131E+04 4.07629916E+00-1.91997287E+04 4
3250-66-6
C2H5O2 Ethane-di-ol radical HOCH2C*HOH SIGMA=1 STATWT=2 IA=4.4630 IB=16.6775
IC=18.7581 Ir(OH)=0.14458 ROSYM=1 V(3)=258.8 cm-1 Ir(OH)=0.1392 ROSYM=1
V(3)=70.3 cm-1 Ir(HoC*H-)=2.53627 ROSYM=1 V(3)=1400. cm-1 Nu=3768,3738,3149,
3119,3014,1513,1472,1420,1364,1318,1223,1178,1046,985,904,678,491.8,413
HF298=-49.58 kcal REF=Burcat G3B3 {HF298=-49.38 kcal REF=Curran THERM, Priv.
Commun.} Max Lst Sq Error Cp @ 200 K 0.50%
C2H5O2 HOCH2C*HO T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1
8.59824247E+00 1.25009736E-02-4.31593745E-06 6.75073388E-10-3.94924873E-14 2
-2.86549311E+04-1.34388128E+01 5.17814747E+00 3.74290406E-03 5.05538715E-05 3
-7.19063043E-08 2.98502407E-11-2.69783399E+04 8.23089080E+00-2.49494823E+04 4
3170-61-4
C2H5OO PEROXYETHYL RADICAL STATWT=2 IA=2.4505 IB=18.5705 IC=19.984
Ir(CH3)=0.49487 ROSYM=3 V(3)=1144. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1479.
cm-1 NU=2955,2936,2934,2901,2874,1493,1467,1454,1410,1371,1259,1152,1145,1129,
1006,860,786,491,300,231,91.9 REF=Melius MP4 A40 1988 HF298=-6.86 kcal
REF=Atkinson et. al, JPCRD 28 (1999),191 {HF298= -2.32 kcal REF=Melius 1988;
HF298=-4. kcal REF=NIST 1994 estimate} Max Lst sq Error Cp @ 200 & 6000 K 0.52%
C2H5O2 C2H5OO T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1
8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14 2
-7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05 3
-6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03 4
126898-98-4
C2H4OOH HydroperoxylEthyl Radical SIGMA=1 STATWT=2 IA=2.5032 IB=19.3176
IC=20.7280 Nu=3699,3295,3187,3029,2972,1529,1477,1398,1380,1239,1160,1070,1004,
932,823,510,461,299,206,130,121 HF298=11.841+/-2. kcal REF=Burcat G3B3
{HF298=12.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error
Cp @ 6000 K 0.44%.
C2H4OOH hydroper T 4/15C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1
9.41379980E+00 1.33542122E-02-4.68067639E-06 7.43230845E-10-4.39824231E-14 2
1.98459602E+03-2.24516643E+01 5.07456388E+00 1.32389561E-02 2.53758646E-05 3
-4.38089546E-08 1.89061540E-11 3.71063204E+03 2.72289544E+00 5.95858854E+03 4
14836-22-7
C2H5S Ethyl Thio Radical CH3-CH2S* SIGMA=1 STATWT=2 IA=2.5376 IB=15.7884
IC=17.2917 Ir=0.2602 ROSYM=3 V(3)=600. cm-1 Nu=3140,3120,3052,3045,3031,
1526,1517,1465,1440,1309,1270,1083,986,916,662,484,330.8 HF298=23.324 kcal
REF=Burcat G3B3 calc {HF298=22.2 kcal REF=NIST 94} Max Lst Sq Error Cp @
6000 K 0.55%.
C2H5S ethyl thio T11/08C 2.H 5.S 1. 0.G 200.000 6000.000 B 61.12710 1
6.06146203E+00 1.35096776E-02-4.79809612E-06 7.68421362E-10-4.57369490E-14 2
8.87147183E+03-5.21760983E+00 4.12080784E+00 6.77995700E-03 2.82399071E-05 3
-3.90230535E-08 1.53781094E-11 1.00274180E+04 7.80653672E+00 1.17370255E+04 4
74-84-0
C2H6 ETHANE STATWT=1. SIGMA=6. IA=1.0481 IB=IC=4.22486 Ir=.26203 ROSYM=3
V0=2.96 kcal NU=2954,1388,995,2896,1379,2969(2),1468(2),1190(2),2985(2),
1469(2),822(2) HF298=-83.863 kJ REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2,(1973),
427 {HF298=-83.77 +/-0.16 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 6000K 0.63%.
C2H6 g 8/88C 2.H 6. 0. 0.G 200.000 6000.000 B 30.06904 1
4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2
-1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3
-7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4
34488-65-8
C2H6+ Ethane cation SIGMA=6 STATWT=2 IA=1.08295 IB=4.2745 IC=4.3227
Nu=3302,3294,3197(2),2719,2676,1525,1491,1254,1244,1195,1187,1077,951,844,567,
530 REF=Kurosaki et al Chem Phys Letters 277,(1997),978 HF298=1036.13+/-0.6 kJ
REF=ATcT C 2011 {HF298=1030.44 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp
@ 6000. K 0.52%.
C2H6+ Ethane cat T 8/12C 2.H 6.E -1. 0.G 298.150 6000.000 B 30.06849 1
5.57740765E+00 1.36167978E-02-4.76087430E-06 7.54222607E-10-4.45455694E-14 2
1.21958220E+05-7.83714700E+00 6.25380235E-01 2.71003148E-02-1.74237981E-05 3
4.60102580E-09 2.40085502E-13 1.23370837E+05 1.78647659E+01 1.24617085E+05 4
54064-82-3
C2H6- Ethane anion SIGMA=6 STATWT=2 IA=1.1588 IB=IC=4.2047 Ir=0.26203
ROSYM=3 V(3)=1035. cm-1 Nu=2653.6,2650(2),2370(3),1388.6(2),1236.7(2),1227,
1170.7(2),1085,994,754.5(2) REF=Burcat G3B3 HF298=-13.22+/-3.1 kJ REF=ATcT C
2011 {HF298=-9.56+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.79%
C2H6- Ethane ani T 7/11C 2.H 6.E 1. 0.G 298.150 6000.000 B 30.06959 1
5.73313123E+00 1.46155489E-02-5.38662704E-06 8.84188763E-10-5.35341391E-14 2
-4.66703887E+03-1.00648256E+01 1.34656638E+00 1.59809653E-02 1.28320060E-05 3
-2.35894561E-08 9.22262609E-12-2.77288074E+03 1.56005995E+01-1.58999147E+03 4
N/A
C2H6Bi DiMethylBismuth Radical Bi(CH3)2 SIGMA=1 STATWT=2 IA=10.9546
IB=16.2941 IC=26.2118 [Ir(CH3)=0.1176 ROSYM=3 V(3)=1000. cm-1 as in
Sb(CH3)2]x2 Nu=3225(2),3126(2),3115.5(2),1423.7(2),1417.5(2),1274,1259,736,690,
680,658.7,498.8,489.4,145.6 REF=Burcat PM3 MOPAC 2000 calc HF298=265.+/-22 kJ
REF=Martinho Simoes estim in Webbook 2009 on base of Bi(CH3)3 {HF298=174.8 kJ
REF=Burcat PM3 calc} Max Lst Sq Error Cp @ 6000 K 0.40%
Bi(CH3)2 HF298 T04/09BI 1.C 2.H 6. 0.G 200.000 6000.000 F 239.04942 1
8.71255588E+00 1.27909537E-02-4.40201846E-06 6.89479162E-10-4.03835921E-14 2
2.84442200E+04-1.41921332E+01 1.65002609E+00 4.28821919E-02-5.55774660E-05 3
4.06890316E-08-1.18931969E-11 2.98902877E+04 1.97205989E+01 3.18719925E+04 4
15337-44-7
(CH3)2N DIMETHYLAZIDE Dimethyl-Amidogen RADICAL SIGMA=2 STATWT=2 IA=2.1047
IB=8.6639 IC=9.7229 (Ir=0.48229 ROSYM=3 V3=1253 cm-1)x2 Nu=3118(2),3006,
2998,2968,2957,1522,1518,1501,1493,1444,1420,1222,1219,1034,1025,938,919,433
HF298=159.854 kJ. HF0=177.58 kJ REF=Burcat G3B3 {HF298=158.2+/-4.2 kJ
REF=Luo Comp Handbook Chem Bond Ener. CRC press 2007; HF298=156.3 kJ (G4)
REF=Marochkin & Dorofeeva Comp & Theor Chem 991(2012),181} Max Lst Sq Error Cp @
6000 K 0.55%.
C2H6N Dimethyl a T10/10C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1
6.51947990E+00 1.52842779E-02-5.42514094E-06 8.68466317E-10-5.16752370E-14 2
1.60207986E+04-5.72125083E+00 4.35206979E+00 2.20630036E-03 5.25356948E-05 3
-6.99538041E-08 2.80551471E-11 1.74911221E+04 9.92896542E+00 1.92259075E+04 4
31277-24-4
C2H6N Methyl-Methylen-Amine Radical *CH2-NH-CH3 SIGMA=1 STATWT=2 Ia=1.9758
Ib=8.6300 Ic=9.0053 Ir(CH3)=0.46839 ROSYM=3 V(3)=1253. cm-1 Ir(CH2)=0.30207
ROSYM=2 V(3)=1253. cm-1 Nu=3550,3249,3143,3128,3084,2993,1556,1525,1513,1493,
1467,1304,1261,1149,1053,973,722,675,392 HF298=156.58 kJ HF0=174.070 kJ
REF=Janoschek & Rossi Int. J. Chem Kin. 36,(2004), Max Lst Sq Error Cp @
6000 K 0.48%
CH2-NH-CH3 A09/04C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1
6.97606586E+00 1.44632740E-02-5.03598536E-06 7.95670852E-10-4.69087405E-14 2
1.56142819E+04-1.14299775E+01 3.14378173E+00 1.40061918E-02 2.35060038E-05 3
-4.17414861E-08 1.82376254E-11 1.71384932E+04 1.08365098E+01 1.88321380E+04 4
N/A
C2H6N Ethylamine Radical C2H5NH* SIGMA=1 STATWT=2 IA=2.2851 IB=9.059
2959,2943,1531,1520,1469,1446,1416,1282,1266,1082,1036(2),902.5,738,418,320
HF298=150.2+/-8. kJ REF=Burcat G3B3 {HF298=147.2+/-3.3 kJ G4 REF=marochkin &
Dorofeeva Comp Theor Chem 991,(2012),182} Max Lst Sq Error Cp @ 6000 K 0.54%.
C2H6N C2H5NH* T 1/13C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1
6.57009633E+00 1.55707719E-02-5.50295648E-06 8.78420655E-10-5.21657737E-14 2
1.48227836E+04-1.08297258E+01 3.85938788E+00 5.20510615E-03 4.71051064E-05 3
-6.50879630E-08 2.63825293E-11 1.63849609E+04 7.33693995E+00 1.80669880E+04 4
4143-41-3
C2H6N2 AZOMETHANE (CH3NNCH3) STATWT=1 SIGMA=2 IA=2.063 IB=19.082 IC=20.029
{Ir=0.425 ROSYM=3 V3=594.6 cm-1]x2 REF=PAMIDIMUKKALA, ROGERS & SKINNER JPCRD
11,(1982),83 Nu=2977,2916,1580,1434,1380,1176,916,589,2966,1438,1109,312,
2982(2),1447,1010,2926,1445,1393,1300,1009,352,(222,223 TORSION) REF=Shimanouchi
HF298=46.335+/-2 kcal REF=Burcat G3B3 {HF298=35.54 kcal. REF=PAMIDIMUKKALA,
ROGERS & SKINNER JPCRD 11,(1982),83 MAX LST SQ ERROR Cp @ 1300. 0.63%.
C2H6N2 Azomethan T10/15C 2.H 6.N 2. 0.G 200.000 6000.000 B 58.08252 1
7.27217536E+00 1.76238311E-02-6.34553684E-06 1.02572234E-09-6.14509707E-14 2
1.96805763E+04-1.31904515E+01 6.43140410E+00-3.04519571E-03 6.24212495E-05 3
-7.35825911E-08 2.72898742E-11 2.11154122E+04-3.06536925E+00 2.33165442E+04 4
4164-28-7
C2H6N2O2 N-methyl N-nitromethanamine (CH3)2N-NO2 SIGMA=2 IAIBIC=11752E-117
IR(CH3)=0.59 IR(NO2)=3.94 ROSYM(CH3)=3 ROSYM(NO2)=2 V3(CH3)=1050 cm-1
V2(NO2)=2800 cm-1 NU=3033(2),2948(2),2993(2),1528,1462,1456,1454,1450,1441,
1411,1304,1292,1248,1144,1110,1050,1023,838,762,626,619,427,350,225 HF298=-4.8
kJ REF=Dorofeeva & Tolmach Thermochim Acta 240,(1994),47-66 Max Lst Sq Error
Cp @ 1300 K 0.60 %.
(CH3)2N-NO2 T10/99C 2.H 6.N 2.O 2.G 200.000 6000.000 B 90.08192 1
1.24703937E+01 1.86034893E-02-6.89301702E-06 1.13154966E-09-6.84339128E-14 2
-6.24684007E+03-3.95039089E+01 4.22510053E+00 2.24381715E-02 3.20605902E-05 3
-5.84889497E-08 2.50090693E-11-3.01379947E+03 7.74519704E+00-5.77304014E+02 4
64-17-5
C2H5OH liquid Ethanol (L)DATA FROM TRC 12/84 HF298=-277.51 kJ {HF298=-277.028
+/-0.2 kJ REF=ATcT C 2011}
C2H5OH(L) P12/84C 2.H 6.O 1. 0.C 159.000 390.000 B 46.06844 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.56212501E+00 6.05917882E-02-4.59385998E-04 3
1.40542149E-06-1.08065385E-09-3.65331092E+04-3.17590773E+01-3.33765910E+04 4
64-17-5
C2H6O ETHANOL (C2H5OH) STATWT=1. SIGMA=3 ROSYM(CH3)=3. ROSYM(OH)=1
This is an equilibrium mixture of one trans and two gauche isomers, therefore
sigma was set artificialy to 3. The two gauche isomers are equal. The trans
values are: IAIBIC=218.459 Brot(CH3)=6.4144 cm-1 V(3)CH3=1166. Brot(OH)=21.07
cm-1 V(OH) (1)=57 (2)=8.025 (3)=395. NU=3659,2985,2939,2900,1460,1430,1395,
1320,1245,1055,1026,883,422,2887(2),1460,1270,1117,801 The cis values are:
IAIBIC=233.455E-117 Brot(CH3)=6.416 cm-1 Brot(OH)=20.94 cm-1 V(3) CH3=1331
V(OH) as for trans NU=3675,2985,2939,2900,1460(2),1430,1395,1320,1245,1055,1026,
887,596,2887(2)1270,1070,801 HF298=-234.95 kJ REF=CHAO, HALL, MARSH & WILHOIT
JPCRD 15 (1986),1369. {HF298=-234.56+/-0.2 kJ REF=ATcT A}
C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 B 46.06904 1
0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2
-0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3
-0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4
34480-55-2 97182-24-6
C2H5OH+ Ethanol cation SIGMA=1 STATWT=2 IA=2.1777 IB=9.1882 IC=10.3737
Brot(CH3)=6.4144 ROSYM=3 V(3)=1166. cm-1 Brot(OH)=21.07 ROSYM=1 V(3)=1800.
cm-1 Nu=3648,3242,3209,3171,3072,3058,1508,1452,1416,1352,1313,1263,1115,1108,
942,866,845,511,383 REF=Lu et al Chem. Phys Letter Supl. 443,(2007),178
HF298=784.495+/-0.74 kJ REF=ATcT C 2011 Max Lst Sq Error Cp 6000 K 0.45%
C2H6O+ Ethanol+ T08/12C 2.H 6.O 1.E -1.G 298.150 6000.000 B 46.06789 1
7.92588096E+00 1.35959671E-02-4.72181213E-06 7.44887370E-10-4.38727921E-14 2
9.07982576E+04-1.61681179E+01-1.62663530E-01 3.57026999E-02-2.34581471E-05 3
3.16839831E-09 2.25076300E-12 9.30140758E+04 2.55855068E+01 9.43525235E+04 4
115-10-6
C2H6O DIMETHYL-ETHER SIGMA=2 IAIBIC=170.493 IR=0.4291 ROSYM=3
V(3)=903.4 cal Nu=2999(2),2935,2920,2820(2),1485,1467,1463,1459,1449,1432,1250,
1179,1178,1148,1104,931,424 HF298=-183.935+/-0.46 kJ REF=ATcT A {HF298=-184.02
+/-0.43 kJ REF=ATcT C 2011; HF298=-184.05 kJ REF=CHAO, HALL, MARSH & WILHOIT
JPCRD 15, (1986),1369} Max Lst Sq Error Cp @ 1300 K 0.64%
C2H6O CH3OCH3 A T03/10C 2.H 6.O 1. 0.G 200.000 6000.000 B 46.06844 1
5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2
-2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3
-6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4
N/A
C2H6O+ Oxonium Methyl-Methylene-Proton cation CH3-OH-CH2+ SIGMA=1 STATWT=2
IA=1.5384 IB=8.2382 IC=9.2349 Nu=3625,3366,3249,3243,3200,3119,1503,1496,
1483,1466,1431,1263,1165,1086,992,792,690,618,350,206,158 HF298=797.630+/-8.
kJ REF=Burcat G3B3 (thermal electron) Max Lst Sq Error Cp @ 6000 K O.48%.
C2H6O+ CH3-OH-CH2+T 5/15C 2.H 6.O 1.E -1.G 298.150 6000.000 B 46.06789 1
6.85380737E+00 1.52932218E-02-5.29722518E-06 8.34043510E-10-4.90531913E-14 2
9.27293683E+04-1.05689378E+01 2.50821748E+00 2.11152697E-02 2.81122644E-06 3
-1.66091478E-08 7.80922851E-12 9.42502585E+04 1.34228867E+01 9.59322919E+04 4
129976-27-8
C2H6OS 1,1-Ethanol-mercaptan CH3CHOHSH SIGMA=1 STATWT=1 IA=9.6105
IB=19.2211 IC=26.1686 Ir(CH3)=0.5166 ROSYM=3 V(3)=1800. cm-1 Nu=3736,3158,
3131,3063,3021,2675,1525,1512.5,1448.5,1412,1346,1298.5,1153.5,1109,1035,928,
870,603.5,462,434.5,356,321,259 HF298=-52.13+/-2 kcal REF=Burcat G3B3
{HF298=-52.20 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.47%.
C2H6OS CH3CHOHSH T 4/14C 2.H 6.S 1.O 1.G 200.000 6000.000 B 78.13444 1
1.01285667E+01 1.50828711E-02-5.33544723E-06 8.52664918E-10-5.06915378E-14 2
-3.06684728E+04-2.71932399E+01 2.74928186E+00 2.69192728E-02 4.42392865E-06 3
-2.66614134E-08 1.32468941E-11-2.82415117E+04 1.29119274E+01-2.62326848E+04 4
107-21-1
C2H6O2 1,2 EthaneDiOl HO-CH2-CH2-OH (Ethylene Glycol) SIGMA=2 STATWT=1
IA=5.7128 IB=14.7075 IC=18.3044 [Ir(OH)=0.14418 ROSYM=1 V(3)=258.8 cm-1]x2
Ir(-CH2-OH)=2.835945 ROSYM=1 V(3)=1400 cm-1 Nu=3749(2),3104,3101,3027,3020,
1526,1520,1433,1419,1413,1408,1260,1210,1121,1061,1051,886,878,538,523
HF298=-389.362+/-0.614 kJ REF=ATcT A {HF298=389.42+/-0.47 kJ REF=ATcT C 2011;
HF298=-387.36 kJ REF=Burcat G3B3 calc HF298=-394.4+/-2.8 kJ REF=Knauth &
Sabbah Stuct. Chem 1,(1990),43; HF298=388.+/-2. kJ REF=Gardner & Hussain
J Chem Thermod. 4,(1972),819} HF298(liq)=-455.169+/-0.375 kJ REF=ATcT Max Lst
C2H6O2 1,2-diOl T05/07C 2.H 6.O 2. 0.G 200.000 6000.000 B 62.06784 1
7.91471937E+00 1.58415156E-02-5.53486929E-06 8.73346629E-10-5.14003705E-14 2
-5.06036554E+04-1.23696999E+01 6.12883088E+00-7.72943096E-03 8.65891028E-05 3
-1.09211943E-07 4.32667518E-11-4.88825925E+04 3.34129960E+00-4.68292178E+04 4
3031-74-1
C2H6O2 PEROXYETHANE C2H5O-OH SIGMA=1 STATWT=1 IA=21.607 IB=20.135 IC=2.7509
IR(CH3)=0.49484 ROSYM=3 V(3)(CH3)=1143.7 cm-1 IR(C2H5)=2.859 ROSYM=1
V(3)(C2H5)=1479.46 cm-1 IR(OH)=0.1428 ROSYM=1 V(3)(OH)=2427.3 cm-1 REF=Lay et
al JPC 100,(1996),8240 NU=3697,3141,3135,3068,3063,3021,1561,1532,1514,1441,
1407,1387,1286,1201,1171,1051,960,836,478,296 HF298=-38.738+/-2 kcal
REF=Burcat G3B3 {HF298=-41.5 Kcal REF=Lay et al JPC 100,(1996),8240} Max Lst
Sq Error Cp @ 200 & 6000 K 0.50%
C2H6O2 Peroxyeth T02/10C 2.H 6.O 2. 0.G 200.000 6000.000 B 62.06784 1
9.58691079E+00 1.48603589E-02-5.29787964E-06 8.47317148E-10-5.03436325E-14 2
-2.38367900E+04-2.28310676E+01 4.14672004E+00 9.78668137E-03 4.91492257E-05 3
-7.42532076E-08 3.11169441E-11-2.14671219E+04 9.84024999E+00-1.94936072E+04 4
690-02-8
C2H6O2 Dimethyl Peroxide CH3-O-O-CH3 SIGMA=2 STATWT=1 IAIBIC=1123.E-117
(Ir(CH3)=0.4910 ROSYM=3 V(3)=900 cm-1)x2 Ir(CH3O-)=1.5928 ROSYM=1 V(0)=1341.3
V(1)=2081 V(2)=1052.2 V(3)=225.5 cm-1 NU=2945,2917,2900,1487,1474,1433(2),
1198,1165,1020,786,448,3000,2965,2818,1483,1430,1119,1112,1032,376 HF298=-125.5
+/-5.0 kJ HF0=-106.5 kJ REF=Dorofeeva et al JPCRD 30,(2001),475 Max Lst Sq
Error Cp @ 1300 K 0.68%.
C2H6O2 Di Methyl T12/10C 2.H 6.O 2. 0.G 200.000 6000.000 62.06784 1
1.04078451E+01 1.56960067E-02-5.77179854E-06 9.47186201E-10-5.74289209E-14 2
-1.99986102E+04-2.96876016E+01 5.86458153E+00 2.81675280E-03 5.83992747E-05 3
-7.31378593E-08 2.72790608E-11-1.73521140E+04 3.50761136E-01-1.50940945E+04 4
75-08-1
C2H5SH ETHANETHIOL SIGMA=1 STATWT=1 IA=2.9405 IB=15.6679 IC=17.5541
Ir(SH)=0.55764 ROSYM=1 V(3)=600. cm-1 Ir(CH3)=0.25918 ROSYM=3 V(3)=600. cm-1
Nu=3139,3124,3116,3076,3057,2670,1534,1524,1520,1443,1326,1286,1124,1062,1001,
867,800,665,302.8 HF298=-10.4 kcal REF=Burcat G3B3 calc; {HF298=-11.02 kcal
REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.55%.
C2H6S ethane thi T11/08C 2.H 6.S 1. 0.G 200.000 6000.000 B 62.13504 1
6.32502214E+00 1.54070231E-02-5.45709466E-06 8.72281676E-10-5.18467041E-14 2
-8.26561807E+03-5.41769249E+00 5.40529602E+00 2.42610602E-03 4.12377755E-05 3
-5.18768956E-08 1.99031036E-11-7.22408589E+03 3.16335395E+00-5.23345332E+03 4
75-18-3
C2H6S DIMETHYL SULFIDE CH3-S-CH3 SIGMA=2 STATWT=1 IA=4.7619 IB=11.3567
IC=15.0473 Ir(CH3)=0.4605 ROSYM=3 V(3)=600. cm-1 One Rotor Only. Nu=3152.7(2),
3133,3127,3055,3053,1518,1510,1504,1495,1401,1376,1071,1006,969,929,739,686.8,
258.7,184 HF298=-8.455 kcal REF=Burcat G3B3 calc { HF298=-8.97 kcal REF=Stull
WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.54%.
C2H6S CH3SCH3 T12/08C 2.H 6.S 1. 0.G 200.000 6000.000 B 62.13504 1
6.46633952E+00 1.55897399E-02-5.49135107E-06 8.74455165E-10-5.18380108E-14 2
-7.34925770E+03-8.01940674E+00 5.28055093E+00 2.44703498E-03 4.47525603E-05 3
-5.76668384E-08 2.25740377E-11-6.22993885E+03 2.04977549E+00-4.25469691E+03 4
624-92-0
C2H6S2 DIMETHYL DISULFIDE CH3-S-S-CH3 SIGMA=2 STATWT=1 IA=10.3496 IB=31.5977
IC=34.1526 [Ir(CH3)=2.3899 ROSYM=3 V(3)=600. cm-1]x2 Ir(CH3S)=2.7087 ROSYM=1
V(3)=0. cm-1 Nu=3167.5(2),3150(2),3065.5(2),1510,1507,1494,1488,1384,1376,
992.6(2),987,983,686,684,488,256,228 HF298=-4.238 kcal REF=Burcat G3B3 calc
{HF298=-5.77 kcal REF=STULL WESTRUM & SINKE 1969) Max Lst Sq Error Cp @ 6000 K
0.47%.
C2H6S2 (CH3SSCH3) T12/08C 2.H 6.S 2. 0.G 200.000 6000.000 B 94.20104 1
8.66744614E+00 1.53613187E-02-5.38418885E-06 8.48499416E-10-4.98817416E-14 2
-5.82973381E+03-1.15626016E+01 6.42098234E+00 1.10345565E-02 2.22539025E-05 3
-3.40780175E-08 1.38117698E-11-4.67328713E+03 2.63989643E+00-2.13263223E+03 4
69382-62-3
C2H6S2 1,1-Ethane Dithyol CH3CH(SH)2 SIGMA=1 STATWT=1 IA=13.4031 IB=28.129
IC=38.9376 [Ir(SH)=0.55764 ROSYM=1]x2 V(3)=1500. V(3)=3200 cm-1 Nu=3141(2),
3116,3065,2681.5(2),1527,1523,1441,1313,1250,1144,1118,993.5,886,873,689.5,614,
364,308,269,250 HF298=-2.113+/-2. kcal REF=Burcat G3B3 {HF298=-3.68 kcal
REF=Green RMG database} Max Lst Sq Error Cp @ 1300 K 0.53%.
C2H6S2 CH3CH(SH)2 T11/13C 2.H 6.S 2. 0.G 200.000 6000.000 B 94.20104 1
1.11729125E+01 1.45615100E-02-5.33356132E-06 8.71371692E-10-5.25722180E-14 2
-5.80944526E+03-2.90920686E+01 2.62318278E+00 3.40619895E-02-1.38570466E-05 3
-8.32255855E-09 6.71409350E-12-3.22364412E+03 1.61016122E+01-1.06329681E+03 4
N/A
C2H6Sb DiMethyl Antimon Radical Sb(CH3)2 SIGMA=2 STATWT=2 IA=10.2764
IB=14.5163 IC=23.7543 [Ir(CH3)=0.4972 ROSYM=3 V(3)=245. cm-1]x2 HF298=34.4
+/-1.07 kcal REF=Allendorf & Melius JPC A 110,(2006),5919 Max Lst Sq Error Cp
@ 6000 K 0.54%.
SB(CH3)2 T04/09SB 1.C 2.H 6. 0.G 200.000 6000.000 C 151.82904 1
6.74202280E+00 1.59118082E-02-5.63150175E-06 8.99396716E-10-5.34173531E-14 2
1.42205311E+04-4.60822517E+00 4.74741966E+00 1.27189509E-02 1.70266233E-05 3
-2.86489118E-08 1.20242266E-11 1.52304029E+04 7.86382523E+00 1.73106533E+04 4
N/A
C2H7+ Ethane Protonated cation CH3-H-CH3+ SIGMA=2 STATWT=1 IA=1.1621
IB=6.3461 IC=6.3669 Nu=3277,3275,3218,3215,3074(2),2089,1979,1465,1459,1438,
1435,1363,1269,1131,1103,997.5,841,309,228,209 HF298=865.155+/-8 kJ REF=Burcat
G3B3 also CCCBDB.NIST.GOV thermal electron HF0=876.184+/-8 kJ {HF298=845 kJ
REF=LIAS et al JPCRD 17,(1986) Souppl 1} Max Lst Sq Error Cp @ 1300 K 0.61%.
C2H7+ Protonated T 6/16C 2.H 7.E -1. 0.G 298.150 6000.000 B 31.07643 1
4.68120753E+00 1.75453429E-02-6.17615771E-06 9.83116590E-10-5.82645942E-14 2
1.01439751E+05-1.77030476E+00 4.47824079E+00 3.42985394E-03 3.67175737E-05 3
-4.30530508E-08 1.54026271E-11 1.02319415E+05 3.11386257E+00 1.04053636E+05 4
124-40-3
C2H7N DIMETHYLAMIN CH3-NH-CH3 SIGMA=2 STATWT=1 IA=2.4308 IB=9.0358
IC=10.2300 (IR=0.48178 ROSYM=3 V(3)=1253. cm-1)x2 Nu=3494,3117(2),3069(2),
2947,2939,1548,1543,1526,1513,1497(2),1467,1284,1203,1183,1112,1045,955,792,387
HF298=-15.259 kJ HF0=6.501 kJ REF=Burcat G3B3 calc. {HF298=-15.88+/-0.67 kJ
REF=ATcT C 2011; HF298=-19+/-2 kJ REF=Cox & Pilcher 1970; HF298=-18.4+/-0.5 kJ
REF=Pedley & Reelance 1977; HF298=-20.92 kJ REF=NIST 94; V(3) see East & Radom
JCP106,(1997),6655} Max Lst Sq Error Cp @ 6000 K 0.57%.
CH3-NH-CH3 A09/04C 2.H 7.N 1. 0.G 200.000 6000.000 B 45.08372 1
6.04266054E+00 1.81505461E-02-6.40296907E-06 1.02080428E-09-6.05674188E-14 2
-5.07188602E+03-8.95081700E+00 4.84262853E+00-2.23650748E-03 6.82702875E-05 3
-8.54283982E-08 3.33024641E-11-3.62971842E+03 2.86477868E+00-1.83523118E+03 4
75-04-7
C2H7N EthylAmine C2H5NH2 SIGMA=2 STATWT=1 IA=2.5785 IB=9.4426 IC=10.7523
Ir(CH3)=0.51926 ROSYM=3 V(3)=1253. cm-1 Ir(NH2)=0.3219 ROSYM=2 V(3)=1106.
Nu=3537,3452,3132,3109,3063,3044,2949,1697,1550,1528,1520,1453,1423,1347,1282,
1168,1108,1017,914.5,882.5,814,414 HF298=-11.432+/-2. kcal REF=Burcat G3B3
{HF298=-57.7 kcal REF=NIST Webbook based on 1907 data} Max Lst Sq Error Cp @
200 & 6000 K 0.53%.
C2H5NH2 Ethyl a T 7/11C 2.H 7.N 1. 0.G 200.000 6000.000 B 45.08372 1
6.32493839E+00 1.76575862E-02-6.17090139E-06 9.77516780E-10-5.77372896E-14 2
-9.00803453E+03-9.89967541E+00 3.89535332E+00 5.25551488E-03 5.18067952E-05 3
-7.09274284E-08 2.87011677E-11-7.47885738E+03 7.07511548E+00-5.75277292E+03 4
40613-93-2
(CH3)2N-NH* UNSYMETRICAL DIMETHYL HYDRAZINE RADICAL SIGMA=2 STATWT=2
Ia=8.5287 Ib=9.4466 Ic=16.6828 (Ir(CH3)=0.50137 V(3)=1049 cm-1 ROSYM=3)x2
Ir(NH)=0.162277 ROSYM=2 V(3)=3778 cm-1 Nu=3371,3170,3130,3099,3089,3004,2991,
1545,1530,1517,1504,1490,1478,1456,1376,1211,1173,1136,1114,1058,840,548,492,416
HF298=207.685 kJ HF0=232.276 kJ REF=G3B3 calc. {HF298=40.2+/-2. kcal
REF=Bozzelli & Ritter} Max Lst Sq Error Cp @ 6000 K 0.64%.
(CH3)2N-NH* A10/04C 2.H 7.N 2. 0.G 200.000 6000.000 B 59.09046 1
7.94121637E+00 1.96086909E-02-7.11650271E-06 1.15466458E-09-6.93050294E-14 2
2.09691279E+04-1.71912552E+01 3.09064932E+00 1.73629496E-02 3.01166251E-05 3
-4.98285239E-08 2.07770639E-11 2.31080463E+04 1.17272562E+01 2.49786689E+04 4
760115-05-7 ??
C2H7N2 UNSYMETRICAL METHYL METHENYL HYDRAZINE RADICAL *CH2(CH3)N-NH2 STATWT=2
SIGMA=1 IA=8.5947 IB=9.3234 IC=16.6130 Ir(CH#)=0.5021 ROSYM=3 V(3)=1200.
cm-1 Ir(NH2)=0.3073 ROSYM=1 V(3)=1105. cm-1 Ir(CH2)=0.3102 ROSYM=1
V(3)=1049. cm-1 Nu=3505,3375,3251,3159,3145,3104,3000,1704,1537,1511,1504,
1465,1367,1341,1320,1153,1126,1063,970,842,705,468,434,361 HF298=61.82 kcal
REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.46%.
*CH2(CH3)-N-NH2 T 2/07C 2.H 7.N 2. 0.G 200.000 6000.000 B 59.09046 1
9.24072869E+00 1.71697391E-02-5.96838001E-06 9.41907149E-10-5.54852305E-14 2
2.70244973E+04-2.01283471E+01 2.29771601E+00 3.30028106E-02-1.10780085E-05 3
-1.02852712E-08 7.39126266E-12 2.90716287E+04 1.64347339E+01 3.11088543E+04 4
861994-86-7
C2H7O+ Oxonium Dimethyl Proton cation (CH3)2OH+ SIGMA=2 STATWT=1 IA=2.4286
IB=9.6793 IC=10.8782 Nu=3644,3242(2),3226.4(2),3110.6(2),1514,1506,1502,
1495(2),1470,1443,1270,1201,1147,1095,915,806,666,342,208,160 HF298=562.238
+/-8. kJ REF=Burcat G3B3 (Thermal electron) {HF298=548 kJ REF=Lias et al JPCRD
17,(1988), Supplement 1 (thermal electron)} Max Lst Sq Error Cp @ 1300 K 0.57%.
C2H7O+ (CH3)2OH+ T11/14C 2.H 7.O 1.E -1.G 298.150 6000.000 B 47.07583 1
5.81266575E+00 1.89420633E-02-6.61986229E-06 1.04878304E-09-6.19569490E-14 2
6.44582085E+04-7.03041901E+00 3.49195920E+00 9.77638270E-03 3.50079732E-05 3
-4.70880441E-08 1.79334219E-11 6.59209412E+04 8.89898119E+00 6.76213030E+04 4
763023-19-4
C2H7O+ Ethyl Oxonium C2H5-OH2+ SIGMA=1 STATWT=1 IA=2.7307 IB=9.9890
3138,3129,3066,1693,1522,1518,1500,1440,1408,1294,1211,1149,963,930,828,731,654,
367,258 HF298=527.762+/-8. kJ REF=Burcat G3B3 (Thermal Electron) {HF298=513.
kJ REF=REF=Lias, Liebman, Levine JPCRD 13,(1984),695} Max Lst Sq Error Cp @
6000 K 0.52%
C2H7O+ C2H5OH2+ T11/14C 2.H 7.O 1.E -1.G 298.150 6000.000 B 47.07583 1
6.18891803E+00 1.79926340E-02-6.24009542E-06 9.83369694E-10-5.78725674E-14 2
6.03219647E+04-7.85592076E+00 2.86917130E+00 1.73908141E-02 1.49889555E-05 3
-2.77297126E-08 1.13477254E-11 6.17634220E+04 1.17829996E+01 6.34748169E+04 4
868-85-9
C2H7PO3 DiMethylPhosphonate (CH3O)2PH=O SIGMA=2 STATWT=1 IA=21.1387
IB=34.9291 IC=50.5021 [Ir(CH3O-)=2.082 ROSYM=1 V(3)=600. cm-1]x2 Nu=3242,
3140.5,3129,3098,3087,3024,3021,1520.3(2),1506(2),1488(2),1204(2),1180(2),1099,
1068,1042,840,748,727,453,426,400,282,241,193,119,106,[92,65.94 internal rotor]
HF298=-719.769+/-8. kJ REF=Burcat G3B3 {HF298=-837. kJ estim REF=Lias et al
JPCRD 17,(1988),Suppl. 1; HF298=-854.66 kJ REF=Glaude et al JPC A 119(42),
(2015),10527 CBS calc} Max Lst Sq Error Cp @ 6000 K 0.49%.
C2H7PO3 (CH3O)2 T 7/16C 2.H 7.P 1.O 3.G 200.000 6000.000 B 110.04894 1
1.31958837E+01 1.99715380E-02-7.08424384E-06 1.12956752E-09-6.70426556E-14 2
-9.21891819E+04-3.51500111E+01 7.74666706E+00 2.03139065E-02 2.48995223E-05 3
-4.43816013E-08 1.85672081E-11-8.99214629E+04-3.33058085E+00-8.65678598E+04 4
95120-13-1
C2H7PO3+ DiMethylPhosphonate cation (CH3O)2PH=O+ SIGMA=2 STATWT=1
IA=18.3823 IB=38.8340 IC=54.03 [Ir(CH3O-)=2.082 ROSYM=1 V(3)=600. cm-1]x2
Nu=3762,3214(2),3198(2),3091(2),1498(2),1492.6(2),1478(2),1177.7(2),1161(2),
1056,1043,973,893,802,722,421,396,344,252,193,162,97.1,89,[72,71 internal rot]
HF298=102.22+/-8. kJ Thermal Electron REF=Burcar G3B3 {HF298=179. kJ estim
REF=Lias et al JPCRD 17,(1988),Suppl. 1} Max Lst Sq Error Cp @ 6000 K 0.44%.
WARNING! The electron is calculated in the polynomial but taken into account
only in NEWNASA polynomial and in THERM.DAT file for use with enhanced CHEMKIN.
C2H7PO3+ (CH3O) T 7/16C 2.H 7.P 1.O 3.G 298.150 6000.000 B 110.04839 1
1.35536731E+01 1.92367196E-02-6.72754509E-06 1.06231524E-09-6.26248802E-14 2
6.64986966E+03-3.58094684E+01 7.09618826E+00 2.73955106E-02 6.24818169E-06 3
-2.51735193E-08 1.14961767E-11 8.94991503E+03 6.17997245E-03 1.22941701E+04 4
593-68-0
C2H7P Ethyl Phosphine C2H5PH2 SIGMA=1 STATWT=1 IA=3.2628 IB=16.8019
3047,2396,2382,1532.3(2),1506,1444,1304,1286,1140,1098,1072,996,851,819,703,634,
282.5,241,[167 int rot] HF298=-30.861+/-8. kJ REF=Burcat G3B3 {HF298=-34.9 kJ
REF=Dorofeeva & Moiseeva G3X JPC A 110(28),(2006),8925; HF298=-36.5+/-1.5 kJ
REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom} Max Lst Sq Error Cp
@ 1300 K 0.59%.
C2H7P C2H5PH2 T 7/16C 2.H 7.P 1. 0.G 200.000 6000.000 B 62.05074 1
8.21992520E+00 1.72348379E-02-6.21084217E-06 1.00475164E-09-6.02352642E-14 2
-7.78138992E+03-1.93334799E+01 3.54510637E+00 9.50265531E-03 4.88537932E-05 3
-7.03276462E-08 2.86145287E-11-5.49721156E+03 9.76766439E+00-3.71172613E+03 4
921756-47-0 or 110596-43-5
C2H7P+ Ethyl Phosphine cation C2H5PH2+ SIGMA=1 STATWT=2 IA=3.0723
3107,3079,2992,2562,2514,1522,1518,1450,1432,1294,1244,1092,1076,1032,968,775.5,
690,601,537.5,262,223,[147.7 int rot] HF298=834.725+/-8 kJ Thermal Electron
REF=Burcat G3B3 {HF298=790.2+/-1.9 kJ REF=Korcher Baer et al JPC 111(1),
(2007),16 mass spectrom} Max Lst Sq Error Cp @ 1300 K 0.57%.
C2H7P+ C2H5PH2+ T 7/16C 2.H 7.P 1.E -1.G 298.150 6000.000 B 62.05019 1
8.55475164E+00 1.67218488E-02-5.97480232E-06 9.60941657E-10-5.73714647E-14 2
9.63748158E+04-1.96906887E+01 8.98410979E-01 3.38927570E-02-1.47915914E-05 3
-3.66695584E-09 3.87274759E-12 9.87555826E+04 2.09950280E+01 1.00393769E+05 4
N/A
C2H7P- Ethyl Phosphine anion C2H5PH2- SIGMA=1 STATWT=2 IA=3.4178 IB=17.2884
2956,1534,1511,1500,1432,1402,1274,1253,1097,1054,987,972,906,795,701,672,568.5,
302,245,[165.5 int rot] HF298=114.687+/-8. kJ Thermal Electron REF=Burcat
C2H7P- C2H5PH2- T 7/16C 2.H 7.P 1.E 1.G 298.150 6000.000 B 62.05129 1
1.04362806E+01 1.54289585E-02-5.60369301E-06 9.11465345E-10-5.48551339E-14 2
8.98486732E+03-3.08371431E+01-3.32495165E-01 3.88424756E-02-1.42578549E-05 3
-1.06907218E-08 7.55675251E-12 1.23098304E+04 2.64289820E+01 1.37935970E+04 4
676-59-5
C2H7P Dimethyl Phosphine (CH3)2PH SIGMA=2 STATWT=1 IA=5.2945 IB=12.2869
IC=15.9008 [Ir(CH3)=0.5123 ROSYM=3 V(3)=2200. cm-1]x2 Nu=3135(2),3131(2),
3051.5(2),2374,1510.3(2),1502,1497,1366,1349,1042,1030,984,843,734.5,727,699,
650,252,[193,185 internal rotation] HF298=-50.459+/-8. kJ REF=Burcat G3B3
{HF298=-55.0 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925
KxMax Lst Sq Error Cp @ 1300 K 0.55%.
C2H7P (CH3)2PH T 7/16C 2.H 7.P 1. 0.G 200.000 6000.000 B 62.05074 1
9.19210240E+00 1.58937463E-02-5.72346381E-06 9.25610980E-10-5.54832702E-14 2
-1.03862799E+04-2.52271288E+01 2.26666647E+00 2.05495579E-02 2.39811940E-05 3
-4.74209200E-08 2.08560142E-11-7.78596913E+03 1.39915832E+01-6.06879299E+03 4
58864-26-9
C2H7P+ Dimethyl Phosphine cation (CH3)2PH+ SIGMA=2 STATWT=2 IA=3.9563
IB=13.7998 IC=16.3859 [Ir(CH3)=0.5123 ROSYM=3 V(3)=1600. cm-1]x2
Nu=3171.2(2),3135.4(2),3043,3038,2538,1470,1453.5,1450,1439,1367,1351,1046,1006,
975,828,769,729.5,659,517,222,[151,133 internal rot]x2 HF298=765.566+/-8. kJ
Thermal electron REF=Burcat G3B3 {HF298=763. kJ estim thermal REF=Lias et al
JPCRD 17,(1988), Suppl 1} Max Lst Sq Error Cp @ 1300 K 0.50%.
C2H7P+ (CH3)2PH T 7/16C 2.H 7.P 1.E -1.G 298.150 6000.000 B 62.05019 1
9.16730951E+00 1.54987800E-02-5.48040395E-06 8.75146185E-10-5.19854216E-14 2
8.79769091E+04-2.33487598E+01-2.38290801E-01 4.29456769E-02-3.40801663E-05 3
1.21764816E-08-7.94855087E-13 9.05155552E+04 2.48944153E+01 9.20759010E+04 4
540-73-8
CH3NH-NHCH3 SYMETRICAL DIMETHYL HYDRAZINE SIGMA=1 IA=2.9954 IB=20.2056
IC=21.6926 [Ir(CH3)=0.50567 ROSYM=3 V(3)=1049 cm-1]x2 Ir(NH2)=3.0882 ROSYM=1
V(3)=3778 cm-1 Nu=3442,3421,3123.8(2),3075(2),3003.5(2),1564,1345.5(2),1512,
1508,1470.7(2),1447,1325,1200,1168,1122,1117,1055,981,924,830,478,295
HF298=25.376.kcal REF=Burcat G3B3 calc {HF298=22.584+/-1.8 kcal REF=C. Melius
BAC/MP4 Calculations, Private Communication} Max Lst Sq Error Cp @ 1300 K 0.61%
CH3-NH-NH-CH3 Sy T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 B 60.09840 1
8.19444240E+00 2.19114364E-02-7.91705523E-06 1.27708162E-09-7.62825877E-14 2
8.51591857E+03-1.75013084E+01 5.41669242E+00 2.50625018E-03 7.35471056E-05 3
-9.60748911E-08 3.79944655E-11 1.05653849E+04 3.29278506E+00 1.27696261E+04 4
57-14-7
(CH3)2N-NH2 UNSYMETRICAL DIMETHYL HYDRAZINE SIGMA=1 STATWT=1 IAIBIC=14.6897E-115
Ir(CH3)=0.50785 Ir(NH2)=0.3219 REF Burcat G3B3 NU=3338,3315,2980(2),2961(2),
2816,2777,1587,1464(2),1449(2),1402(2),1319,1246,1215,1144,1060,1032,966,908,
808,459,441,411 ROTINT BARRIER V3(CH3)=4.69 kcal V3(NH2)=3.16 kcal
REF=J.R. Durig & W.C. Harris JCP 51 (1969), 4457. HF298=22.344 kcal REF=Burcat
G3B3 calc MAX LST SQ ERROR Cp @ 6000 K 0.54%
(CH3)2-N-NH2 UDMH T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 B 60.09840 1
1.00991722E+01 1.96942065E-02-7.01998170E-06 1.12731748E-09-6.72363206E-14 2
6.39011154E+03-2.86818626E+01 3.29841167E+00 1.74056072E-02 4.64342989E-05 3
-7.52764190E-08 3.19715794E-11 9.21024915E+03 1.13157939E+01 1.12438732E+04 4
N/A
C2H5PH3 Ethyl Phosphine protonated SIGMA=3 STATWT=2 IA=3.6368 IB=17.3471
2456,1768,1531,1527,1501,1440,1408,1309,1284,1181,1087,1061,1001,968,834,821,
751,639,628,309,236,[49.52 internal rot] HF298=155.021+/-8. kJ REF=Burcat G3B3
C2H5PH3 protonate T 7/16C 2.H 8.P 1. 0.G 200.000 6000.000 B 63.05868 1
9.03576869E+00 1.92962703E-02-6.98007100E-06 1.13210982E-09-6.79940459E-14 2
1.40833385E+04-2.50030812E+01 4.12759848E+00 6.77524732E-03 6.46816315E-05 3
-8.86384282E-08 3.54700346E-11 1.66998148E+04 6.63053471E+00 1.86446345E+04 4
N/A
C2H5PH3+ Ethyl Phosphine protonated cation SIGMA=3 STATWT=1 IA=3.4950
IB=16.9640 580. cm-1 Nu=3155(2),
3122,3077,3072,2594(2),2558,1526,1520,1474,1453,1315,1278,1126(2),1078,1074,
1040,974,805,710,619,575,259,233,[160 int rotation] HF298=645.136+/-8.kJ
REF=Burcat G3B3 thermal electron Max Lst Sq Error Cp @ 1300 K 0.63%.
C2H5PH3+ cation T 7/16C 2.H 8.P 1.E -1.G 298.150 6000.000 B 63.05813 1
7.58475593E+00 2.02449060E-02-7.23611654E-06 1.16391325E-09-6.94889867E-14 2
7.36931017E+04-1.55675530E+01 1.77614476E+00 2.74587580E-02 2.56563392E-06 3
-1.84870667E-08 8.37449965E-12 7.58514840E+04 1.68815136E+01 7.75915839E+04 4
N/A
C2H5PH3- Ethyl Phosphine protonated anion SIGMA=3 STATWT=1 IA=3.6368
IB=17.3471 IC=19.0416 IC=18.5642 Ir(CH3)=0.5218 ROSYM=3 V(3)=1280. cm-1
Nu=3091,3057,3041,3011,2989,2172,1245,1189,1129,1059,1020,976,933,851,701,594,
345,249,175,[100.6 internal rot] HF298=79.5+/-8. kJ REF=Burcat G3B3 thermal
electron Max Lst Sq Error Cp @ 1300 K 0.64%.
C2H5PH3- anion T 7/16C 2.H 8.P 1.E 1.G 298.150 6000.000 B 63.05923 1
1.02867625E+01 1.82944273E-02-6.64690745E-06 1.08128572E-09-6.50769393E-14 2
4.61780524E+03-3.15689391E+01 1.07615360E+00 3.17685880E-02 5.15097624E-06 3
-2.81521697E-08 1.31069430E-11 7.83266578E+03 1.91340708E+01 9.56159774E+03 4
4120-02-9
CCN RADICAL SIGMA=1 STATWT=2 B0=0.398 NU=1923,324(2),1051
T0=40.34 SIGMA=1 STATWT=2 B0=0.398 Nu=1923,324(2),1051
T0=26661.73 SIGMA=1 STATWT=2 B0=0.413 Nu=1859,470(2),1257 REF=Jacox 98
HF298=604.85+/-20 kJ REF=Gurvich 91; HF298=584.51 REF=JANAF 66} Max Lst Sq
Error Cp @ 1300 K 0.34%.
CCN Radical ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1
5.51786423E+00 1.95500288E-03-7.53385165E-07 1.27744269E-10-7.82860791E-15 2
7.97839404E+04-3.83516102E+00 3.40722586E+00 9.44213617E-03-1.30137091E-05 3
1.06894447E-08-3.68570001E-12 8.03329359E+04 6.78654202E+00 8.16728827E+04 4
N/A
C2N+ C-CN Cation SIGMA=1 STATWT=1 B0=0.393884 Nu=2270,1131,180(2)
REF=Burcat G3B3 HF298=1721.81+/-6.08 kJ REF=ATcT C 2011 {HF298=1711.+/-8. kJ
C2N+ C-CN H T 8/12C 2.N 1.E -1. 0.G 298.150 6000.000 B 38.02759 1
5.34016048E+00 2.03394263E-03-7.56937413E-07 1.25032963E-10-7.60287394E-15 2
2.05305134E+05-3.04025027E+00 4.81706187E+00 2.13639849E-03 1.20197168E-06 3
-2.18392780E-09 7.63091548E-13 2.05547137E+05 6.82564940E-02 2.07084964E+05 4
N/A
C2N- C-CN- SIGMA=1 STATWT=1 B0=0.39468 Nu=1861,1164,574,390 REF=Burcat
G3B3 HF298=403.05+/-5.83 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.38%
C2N- C-CN- T 7/11C 2.N 1.E 1. 0.G 298.150 6000.000 B 38.02869 1
5.33834740E+00 2.13231101E-03-8.16632513E-07 1.37442450E-10-8.46568289E-15 2
4.65771045E+04-4.92240385E+00 2.88095621E+00 8.92072707E-03-7.97916405E-06 3
3.69578131E-09-7.35297873E-13 4.72835799E+04 7.84109795E+00 4.84754965E+04 4
53590-27-5
CNC RADICAL SIGMA=2 STATWT=2 IB=6.173 NU=1100,157.4,1453,275.9
T0=26.41 SIGMA=2 STATWT=2 IB=6.173 NU=1100,270.4,1453,484.6 REF=Gurvich 91
HF298=654.94+/-40 kJ REF=Gurvich 91; HF298=472.79 kJ REF=JANAF 70} Max Lst
Sq Error Cp @ 1300 K 0.30%.
CNC Radical ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1
5.93219820E+00 1.57955995E-03-6.12495852E-07 1.03897382E-10-6.43334740E-15 2
7.92421706E+04-6.60234593E+00 3.98662721E+00 5.23128299E-03-6.00388565E-07 3
-3.37882585E-09 1.75803055E-12 7.98756324E+04 3.89919746E+00 8.12856079E+04 4
78271-45-1
CNC+ CNC Cation SIGMA=2 STATWT=1 B0=0.4575 Nu=2040,1335,165(2) REF=Jensen
J. Mol. Spetroc. 129(1),(1988),216 HF298=1623.85+/-6.04 kJ REF=ATcT C 2011
C2N+ C=N-C T 8/12C 2.N 1.E -1. 0.G 298.150 6000.000 C 38.02759 1
5.29580484E+00 2.12348324E-03-8.01436533E-07 1.33599115E-10-8.17479699E-15 2
1.93510451E+05-3.55137652E+00 5.37857671E+00-1.87384669E-03 1.00226082E-05 3
-1.01155205E-08 3.33145818E-12 1.93712683E+05-2.95637182E+00 1.95303151E+05 4
439586-06-8
C2N cy *N(CC) Radical SIGMA=2 STATWT=2 IA=1.5906 IB=2.5066 IC=4.0971
Nu=1611,896,658 REF=Burcat G3B3 HF298=725.46+/-5. kJ REF=ATcT C 2011
C2N N(CC) cy T 8/12C 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1
5.31957216E+00 1.68318589E-03-6.50522050E-07 1.10121243E-10-6.80945770E-15 2
8.53725842E+04-2.56453754E+00 3.24444516E+00 4.85727791E-03 2.60431956E-06 3
-8.16719307E-09 3.91669823E-12 8.60603450E+04 8.74664697E+00 8.72522855E+04 4
160727-65-1
C2NO CYANOOXOMETHYL Radical OC*CN T0=0 STATWT=2 SYMNO=1 IAIBIC=183 E-117
NU=2249,1703,909,488,174,233 T0=15500. [above values repeated]. HF298=210.0
+/-10.0 kJ HF0=207.2+/-10.0 kJ REF=Dorofeeva et al JPCRD 30 (2001),475.
C2NO OC*CN RAD g /01C 2.N 1.O 1. 0.G 200.000 6000.000 B 54.02754 1
6.73206516E+00 3.16535587E-03-1.21983158E-06 2.11386461E-10-1.32957980E-14 2
2.29243121E+04-6.22708465E+00 4.17831827E+00 1.30289906E-02-1.93104852E-05 3
1.71821589E-08-6.20330248E-12 2.35717677E+04 6.48584348E+00 2.52570506E+04 4
749252-54-8
C2NO2 NitroAcetylene Radical *CC-NO2 SIGMA=1 STATWT=2 G3B3 calc failed.
2460-19-5
C2N2 Dicyanogen NC-CN Calculated from original Gurvich 79 tables
HF298=309.1+/-0.8 kJ REF=Gurvich 79} Max Lst Sq Error Cp @ 1300 K 0.40%
C2N2 Dicyanogen ATcT/AC 2.N 2. 0. 0.G 200.000 6000.000 A 52.03488 1
6.70549520E+00 3.64271185E-03-1.30939702E-06 2.16421413E-10-1.31193815E-14 2
3.48824335E+04-1.04803146E+01 2.32928126E+00 2.61540993E-02-4.90009889E-05 3
4.61923035E-08-1.64325831E-11 3.56900732E+04 9.86348075E+00 3.71976220E+04 4
37354-81-7
C2N2+ Dicyanogen cation NC-CN+ SIGMA=2 STATWT=2 IB=18.1005 Nu=2309,1939,
916,542,454,229,202 REF=Burcat G3B3 HF298=1606.684+/-0.43 kJ REF=ATcT C 2011
C2N2+ NC-CN+ H T 9/11C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1
6.89744290E+00 3.41975279E-03-1.27933116E-06 2.12072960E-10-1.29278320E-14 2
1.90828241E+05-1.07661989E+01 3.64279409E+00 1.60592856E-02-2.27952386E-05 3
1.82537952E-08-5.92362658E-12 1.91606802E+05 5.29830686E+00 1.93238567E+05 4
7800-21-2
C2N2+ Diisocyanogen cation CNNC+ SIGMA=2 STATWT=2 IA=9.7890 IB=14.7996
kJ REF=Ruscic ATcT D 2013 {HF298=1832.58+/-8. kJ REF=Burcat G3B3} Max Lst
Sq Error Cp @ 1300 K 0.38%.
C2N2+ CNNC+ T 3/14C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1
7.02837839E+00 2.92524455E-03-1.11878228E-06 1.88119738E-10-1.15794263E-14 2
2.17879168E+05-7.68234556E+00 5.04993928E+00 5.90169003E-03 1.30451186E-07 3
-3.67437377E-09 1.60367424E-12 2.18595546E+05 3.26684983E+00 2.20358145E+05 4
N/A
N=N-CC- Diazoethenylidene anion SIGMA=1 STATWT=2 IA=0.5887 IB=37.9191
IC=38.5078 Nu=1898.5,1389,738.5,428.5,267.5,176 REF=Burcat G3B3 HF298=532.3
+/-5.8 kJ REF=Ruscic ATcT D 2013 {HF298=515.97+/-8 kJ REF=Burcat G3B3} Max
N=N-CC- Diazoetyl T 4/16C 2.N 2.E 1. 0.G 298.150 6000.000 B 52.03543 1
7.41862877E+00 2.54351935E-03-9.73484091E-07 1.63774121E-10-1.00848059E-14 2
6.14515133E+04-9.35564956E+00 4.54744153E+00 1.07370597E-02-1.02988848E-05 3
5.47236903E-09-1.31563215E-12 6.22683580E+04 5.50382441E+00 6.40206098E+04 4
83951-85-3
C2N2 Isocyanogen linear? *C=N-CN SIGMA=1 STATWT=1 IB=16.3131 Nu=2404,2139,
965,884,470,223,1? REF=Burcat G3B3 + Jacox Webbook HF298=413.04+/-1.54 kJ
C2N2 Isocyanogen T 2/12C 2.N 2. 0. 0.G 200.000 6000.000 F 52.03488 1
6.46649365E+00 3.78555679E-03-1.40601100E-06 2.31961539E-10-1.40933704E-14 2
4.73797350E+04-3.46539789E+00 3.79225700E+00 1.28464481E-02-1.49556179E-05 3
1.06206280E-08-3.23980757E-12 4.80880378E+04 1.00650264E+01 4.96770104E+04 4
133415-63-1
C2N2+ Isocyanogen cation CNCN+ SIGMA=1 STATWT=2 IA=5.2816 IB=16.3283
IC=16.3811 Nu=2048,1812,1002,415.5,405,178 REF=Burcat G3B3 HE298=1660.3+/-1.7
Error Cp @ 1300 K 0.39%.
CNCN+ Isocyanog T 3/14C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1
6.69552362E+00 3.19749430E-03-1.21026686E-06 2.02147063E-10-1.23864127E-14 2
1.97328557E+05-5.53209011E+00 4.53522746E+00 8.80155123E-03-7.36611610E-06 3
4.10510550E-09-1.20325638E-12 1.98001209E+05 5.86130615E+00 1.99687053E+05 4
N/A
C2N2 Isocyanogen anion CNCN- SIGMA=1 STATWT=2 IA=0.3521 IB=15.9721
IC=16.3242 Nu=2166.6,1534,890,507.5,328,114 REF=Burcat G3B3 HF298=381.4+/-2.9
Error Cp @ 1300 K 0.36%.
CNCN- Isocyanoge T 3/14C 2.N 2.E 1. 0.G 298.150 6000.000 B 52.03543 1
6.94616703E+00 2.95374398E-03-1.11786400E-06 1.86708579E-10-1.14405580E-14 2
4.34422448E+04-7.79098482E+00 4.36244069E+00 1.03480943E-02-9.89457202E-06 3
5.65013352E-09-1.50878148E-12 4.41879772E+04 5.60396169E+00 4.58716148E+04 4
592-04-1
C2N2Hg Mercury DiCyanogen SIGMA=2 STATWT=1 IA=19.7329 IB=50.3096 IC=70.4252
Nu=2470,2467,358,330,325,284,281,278,69.4 REF=MOPAC PM3 HF298=-372.4+/-9.4 kJ
REF=Estim of Webbook 2010 Max Lst Sq Error Cp @ 1300 K 0.29%
C2N2Hg (CN)2Hg T10/10C 2.N 2.HG 1. 0.G 200.000 6000.000 F 252.62488 1
9.40308167E+00 3.23546278E-03-1.16875850E-06 1.89237718E-10-1.13471594E-14 2
-4.77569394E+04-1.35032605E+01 4.39103077E+00 3.64692796E-02-8.11855906E-05 3
8.22233460E-08-3.02503893E-11-4.71502382E+04 8.10841753E+00-4.47891698E+04 4
628-86-4
Hg(CNO)2 Mercury Fulminat SIGMA=2 STATWT=1 IA=0.7730 IB=160.0698 IC=160.5257
Nu=2519,2408,1599,1477,566.5,565,498,484,394,352,286,268,207.5,180,65.1
HF298=94.860 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 400 & 1300 K
0.42%
Hg(CNO)2 Fulminat T10/10HG 1.C 2.N 2.O 2.G 200.000 6000.000 F 284.62368 1
1.28478827E+01 5.79819666E-03-2.16001672E-06 3.57133261E-10-2.17332705E-14 2
4.33158723E+04-3.30649767E+01 2.90402098E+00 5.71106802E-02-1.10740733E-04 3
1.05062360E-07-3.75148655E-11 4.51193841E+04 1.30742018E+01 4.77351329E+04 4
88466-66-4
C2(NO2)2 DiNitroAcethylene NO2-CC-NO2 SIGMA=2 STATWT=1 IA=12.8841 IB=95.4463
IC=95.4591 Ir=3.2220 ROSYM=2 [V(3)=1753 cm-1 (5.04 kcal) REF=Burcat JPCRD, 28
(1999),63-130] One Rotor Only. Nu=2334,1644(2),1380,1378,1072,867,748(2),697,
602(2),366,272(2),101(2) HF298=349.05 kJ HF0=356.25 kJ REF=Burcat G3B3 calc
{HF298=152 kJ est REF=THERGAS} Max Lst Sq Error Cp @ 1300 K 0.42%
C2(NO2)2 A 1/05C 2.N 2.O 4. 0.G 200.000 6000.000 B 116.03248 1
1.49179250E+01 6.67809195E-03-2.60703718E-06 4.39898434E-10-2.70718721E-14 2
3.63490468E+04-4.64070026E+01 3.67763481E+00 3.74702265E-02-3.06683850E-05 3
7.87653935E-09 1.04579070E-12 3.94733196E+04 1.17296150E+01 4.19803471E+04 4
13223-78-4
C2(NO2)4 TetraNitroEthylene SIGMA=4 STATWT=1 IA=87.6957 IB=115.3279
IC=177.3303 (Ir=5.84 ROSYM=2 V3=1763 cm-1)x4 Nu=1713,1707,1696,1684,1672,
1410,1392,1355,1346,1138,987,953,866,805,802,769,755,726,678,608,550,541,424,
406,346,250,242,208,188.6,157,153.4,109.5 *** HF298=N/A *** {HF298=20.58 kcal
REF=MOPAC 2000 PM3} Max Lst Sq Error Cp @ 1300 K 0.47%.
C2(NO2)4 NO HF A 6/05C 2.N 4.O 8. 0.G 200.000 6000.000 B 208.04356 1
2.93745614E+01 9.52232507E-03-4.15475512E-06 7.43640117E-10-4.73972776E-14 2
-1.11737134E+04-1.18329714E+02 5.73270594E+00 6.71446931E-02-3.79861174E-05 3
-1.32109381E-08 1.37580306E-11-4.33836220E+03 5.47592016E+00 N/A 4
148781-71-9
C2N6O3 FTDO explosive [1,2,5] Oxadiazolo[3,4-e][1,2,3,4]tetrazine,5,7-dioxide
(5,6(3'4'furazano)-1,2,3,4-tetrazine-1,3-dioxide SIGMA=1 STATWT=1 IA=41.4166
IB=71.2124 IC=112.629 Nu=1656,1619,1568,1511,1466,1354,1238,1167,1039,945,929,
894,861,747,740,695,642,616,592,553,477,404,365,332,216,176,111 REF=Burcat
B3LYP/6-31G(d) HF298=158.+/-4. kcal REF=Kiselev et al Comb. Explo. Shock Wave
43(5),(2007),562 Max Lst Sq Error Cp @ 1300 K 0.53%.
C2N6O3 FTDO exploT10/15C 2.N 6.O 3. 0.G 200.000 6000.000 B 156.06004 1
1.95783312E+01 1.15167995E-02-4.46869384E-06 7.58385166E-10-4.69762481E-14 2
7.15198622E+04-7.55310766E+01-1.31532520E-02 6.02394416E-02-3.60224744E-05 3
-6.80735472E-09 9.94138659E-12 7.71617148E+04 2.68811744E+01 7.95082332E+04 4
918-37-6
C2N6O12 HEXANITROETHANE C2(NO2)6 SIGMA=6 IAIBIC=6364500.E-117 [IR(NO2)=5.96]x6
IR(C(NO2)3)=68.4 V(2)-NO2=28 cm-1 V(3)-C(NO2)3=1000 cm-1 NU=1627,1353,
1143,858,375,335,113,1630(2),1268(2),1003(2),665(2),391(4),238(2),103(2),1621,
1333,888,582,376,240,1639(2),1285(2),820(2),633(2),383(2),347(2),155(2),92(2),
642,774 REF= Olga Dorofeeva Unpublished Results 1999 HF298=142.256+/-0.84 kJ
REF= Miroshnichenko et al Russ Chem Bull Int Ed 59,(2010),890 {HF298=179.
+/-5.9 kJ REF= Pepekin Miroshnichenko, Lebedev, Aspin Rus J. Phys. Chem. Eng.
Trans. 42,(1968),1583-1584; HF298=179.0 kJ REF=Keshavarz et al Indian J Eng
Mater Sci 13,(2006),542} HF298(liq)=80.333+/-0.42 kJ REF=Miroshnichenko et
al ibid. Max Lst Sq Error Cp @ 1300 K 0.64%
C2(NO2)6 HexaNit T 4/12C 2.N 6.O 12. 0.G 200.000 6000.000 B 300.05464 1
4.45909925E+01 1.34251175E-02-6.44997624E-06 1.20667563E-09-7.88596878E-14 2
2.86585566E+02-1.89446262E+02 8.62431792E+00 1.21633391E-01-1.40857753E-04 3
8.72738322E-08-2.39798386E-11 1.02151223E+04-4.71546844E+00 1.71093666E+04 4
1031883-92-7
COC Methylidyne 1,1'-oxybbis SIGMA=2 STATWT=1 (singlet) IA=2.0105 IB=2.2624
IC=4.273 Nu=1414,944,942 REF=Burcat G3B3 HF298=725.2+/-1.7 kJ REF=Ruscic
ATcT D 2013 {HF298=519.58+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 400
K 0.44%.
COC singlet T 4/16C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1
5.25948553E+00 1.76090380E-03-6.84510832E-07 1.16293701E-10-7.20844688E-15 2
8.53031032E+04-3.02266623E+00 3.87909015E+00-2.43068068E-03 2.30850612E-05 3
-3.04283613E-08 1.23398544E-11 8.60228513E+04 5.91435166E+00 8.72210148E+04 4
83483-98-1
COC+ doublet cation SIGMA=2 STATWT=2 IA=1.7320 IB=2.6717 IC=4.4037
{HF298=1607.4+/-8 kJ REF=Burcat G3B3 Thermal Electron} Max Lst Sq Error Cp @
1300 K 0.22%.
COC+ doublet HF T 4/16C 2.O 1.E -1. 0.G 298.150 6000.000 B 40.02025 1
5.91158038E+00 1.09956875E-03-4.27157908E-07 7.25512431E-11-4.49653228E-15 2
1.89159669E+05-4.79607250E+00 3.66874865E+00 8.42606647E-03-1.00289209E-05 3
6.14582640E-09-1.55967471E-12 1.89732556E+05 6.53561346E+00 1.91123710E+05 4
12071-23-7
C2O CCO Dicarbon Monoxide SIGMA=1 STATWT=3 B0=0.385 NU=1971,379.53(2),1063
T0=5310. SIGMA=1 STATWT=2 B0=0.385 NU=1950,379.53(2),1063
T0=8190. SIGMA=1 STATWT=1 B0=0.385 NU=2010,379.53(2),1063
T0=11651. SIGMA=1 STATWT=6 B0=0.407 Nu=2046,594.75(2),1284 REF=Jacox 98
HF298=378.86+/-1.2 kJ REF=ATcT C 2011 {HF298=291.04+/-12 kJ HF0=287.0 kJ
REF=Gurvich 91; HF298=286.6 kJ REF=JANAF; both values were declared erroneous by
Newmark JCP 108,(1998),4070 and Williams & Fleming Proc. Comb. Inst 31,(2007),
C2O CCO T 8/11C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1
5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2
4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3
1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4.55661248E+04 4
12074-23-1 & 119754-08-4

CCO singlet Dicarbon Monoxide singlet SIGMA=1 STATWT=1 B=03379625
Nu=2042.5,1118,448.4,296.5 REF=Burcat G3B3 HF298(singlet)=457.9+/-1.3 kJ
REF=Ruscic ATcT D 2013 {Hf298=453.93+/-8. kJ Burcat G3B3; HF298=286.6 kJ
REF=JANAF 1966} Max Lst Sq Error Cp @ 1300 K 0.37%.
CCO singlet T 2/14C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1
5.34552033E+00 2.08883708E-03-7.91639041E-07 1.32338757E-10-8.11385722E-15 2
5.32272617E+04-4.33487230E+00 3.05788472E+00 1.06853263E-02-1.56012295E-05 3
1.31996373E-08-4.57467555E-12 5.37996706E+04 7.06173493E+00 5.50723975E+04 4
83483-97-0
CCO+ cation Dicarbon monoxide cation SIGMA=1 STATWT=2 B=0.347597 Nu=2209.7,
671,285,250 REF=Burcat G3B3 HF298=1442.8+/-2.2 kJ REF=Ruscic ATcT D 2013
CCO+ T 2/14C 2.O 1.E -1. 0.G 298.150 6000.000 B 40.02025 1
5.69084509E+00 1.70244794E-03-6.33401546E-07 1.04619459E-10-6.36166106E-15 2
1.71668624E+05-4.60465343E+00 3.75248650E+00 1.04342459E-02-1.71224259E-05 3
1.46712435E-08-4.87740079E-12 1.72069977E+05 4.65998597E+00 1.73527965E+05 4
87191-88-6
CCO- anion Dicarbon Monoxide anion SIGMA=1 STATWT=2 B=0.3796664 Nu=1953,
1187,516,438 REF=Burcat G3B3 HF298=150.08+/-1.35 kJ REF=Ruscic ATcT D
{HF298=146.5+/-8. kJ REF=Burcat G3B3; HF298=154.+/-10. kJ REF=Garand et al
JCP 129,(2008),074312} Max Lst Sq Error Cp @ 1300 K 0.38%.
CCO- T 2/14C 2.O 1.E 1. 0.G 298.150 6000.000 B 40.02135 1
5.26111456E+00 2.19297854E-03-8.36325877E-07 1.40377016E-10-8.63061162E-15 2
1.61853933E+04-3.68583732E+00 2.87459883E+00 9.17549532E-03-9.13760781E-06 3
5.14064052E-09-1.30361323E-12 1.68566752E+04 8.62474467E+00 1.80503722E+04 4
N/A
C2O- C=O=C- anion SIGMA=2 STATWT=2 B=0.3796663 Nu=1593,1187,516,438
REF=Burcat G3B3 (results considered doubtful) HF298=547.95+/-2.02 kJ REF=Ruscic
ATcT C {HF298=152.7+/-8. kJ REF=Burcat G3B3 ***} Max Lst Sq Error Cp @ 1300 K
0.38%.
C2O- C=O=C- T 1/14C 2.O 1.E 1. 0.G 298.150 6000.000 E 40.02135 1
5.26111461E+00 2.19297847E-03-8.36325842E-07 1.40377009E-10-8.63061118E-15 2
6.40378825E+04-4.37898453E+00 2.87459883E+00 9.17549532E-03-9.13760779E-06 3
5.14064050E-09-1.30361322E-12 6.47091644E+04 7.93159775E+00 6.59028614E+04 4
83917-77-5
C2S2 Dicarbon Disulfide S=C=C=S From original TRC(6/01) data to 2000 extrapo-
lated using Wilhoit's polynomials to 6000. HF298=376.66 kJ HF0=373.8 kJ
C2S2 g 6/01C 2.S 2. 0. 0.G 200.000 6000.000 D 88.15340 1
7.55839728E+00 3.57346918E-03-1.44439554E-06 2.47666128E-10-1.53533628E-14 2
4.26904697E+04-1.15835580E+01 2.93494482E+00 2.52355574E-02-4.45369876E-05 3
4.04727658E-08-1.41864967E-11 4.36250292E+04 1.03727472E+01 4.53015271E+04 4
C2Si see SiC2
12075-35-3
C3 Singlet STATWT=1 CALCULATED FROM TSIV TABLES 1979 HF0=813.077+/-8. kJ
REF=Karton Martin Mol Phys 107,(2009),977 {HF298=823.63+/-1. kJ REF=ATcT C
2011; HF298=839.96 kJ HF0=831. kJ REF=Gurvich 79; HF298=832.6+/-12.5 kJ
REF=Van Orden & Saykally Chem. Rev 98,(1998), 2313; HF0=805.2+/-8 REF=Burcat
C3 singlet T04/09C 3. 0. 0. 0.G 200.000 6000.000 B 36.03210 1
4.80363533E+00 2.14513832E-03-1.07293374E-06 2.60738413E-10-2.01634398E-14 2
9.72408769E+04 3.89374482E-01 5.43290497E+00-4.46759757E-03 1.49323279E-05 3
-1.47954918E-08 5.01427143E-12 9.73400585E+04-1.58722640E+00 9.88663633E+04 4
N/A
C3+ linear SIGMA=2 STATWT=1 IB=4.031 Nu=5583,1235.3,178(2) REF=CCCBDB NIST
2014 HF298=1988.9+/-3. kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K
0.09%.
C3+ linear HF2 T12/14C 3.E -1. 0. 0.G 298.150 6000.000 B 36.03155 1
5.68816867E+00 6.63167995E-04-6.23943112E-08-5.71349227E-12 9.06731010E-16 2
2.37405137E+05-5.93324048E+00 4.79969148E+00 2.25798073E-03 7.64283219E-07 3
-2.96815809E-09 1.43033825E-12 2.37675373E+05-1.17388535E+00 2.39208324E+05 4
500574-36-7
C3- Cyclo anion SIGMA=6 STATWT=2 IA=1.6930 IB=2.3921 IC=4.0851
Nu=1559,935,769 HF298=663.5+/-8 kJ Burcat G3B3 Max Lst Sq Error Cp @ 1300 K
0.36%.
C3- Cyclo anion T12/14C 3.E 1. 0. 0.G 298.150 6000.000 B 36.03265 1
5.24576555E+00 1.76341648E-03-6.82903637E-07 1.15746531E-10-7.16313941E-15 2
7.79232938E+04-3.44948829E+00 2.76231532E+00 7.24094742E-03-2.96110499E-06 3
-2.16382317E-09 1.55652720E-12 7.86845334E+04 9.73608185E+00 7.98002528E+04 4
N/A
C3Br2 1,3-Dibromoallene biradical BrC*=C=CBr* SIGMA=2 STATWT=1 IA=4.1793
IB=206.7524 IC=210.9316 Nu=2126,1211,604,573,551,395,227,175,75.59
HF298=146.16 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.31%.
C3Br2 BrC*=C=CBr T 3/08C 3.BR 2. 0. 0.G 200.000 6000.000 B 195.84010 1
1.01638968E+01 2.77667962E-03-1.05896957E-06 1.77781236E-10-1.09325783E-14 2
7.01089996E+04-1.90666656E+01 3.30785244E+00 3.36404102E-02-5.89516167E-05 3
5.13273304E-08-1.72755208E-11 7.14962581E+04 1.36421017E+01 7.35501479E+04 4
N/A (Positive ion has CAS # 26103-19-5)

C3Br3 TriBromoAllenyl Radical Br2C=C=C*Br SIGMA=1 STATWT=2 IA=67.7340
IB=258.8045 IC=326.5385 Nu=2128,1298,787,614,552,518,290,260,229.9,149,106,
56,53 HF298=107.53 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.29%
C3Br3 TribromoAl T06/07C 3.BR 3. 0. 0.G 200.000 6000.000 B 275.74410 1
1.27776056E+01 3.17065847E-03-1.21289917E-06 2.04022493E-10-1.25630625E-14 2
4.98061682E+04-2.72462128E+01 4.44060622E+00 4.02240313E-02-6.97675821E-05 3
6.00874964E-08-2.00577275E-11 5.15062066E+04 1.26178402E+01 5.41108881E+04 4
N/A
C3Br3 1,2,3-TriBromoCycloPropene-1-yl Radical SIGMA=2 STATWT=2 IA=130.6645
IB=136.5555 IC=263.4822 Nu=1774,1206,992,563,537,518,426.5(2),257,103,72.19,
67.4 HF298=126.48 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K
0.31%.
C3Br3 1,2,3 Trib T07/07C 3.BR 3. 0. 0.G 200.000 6000.000 B 275.74410 1
1.28738387E+01 3.14753638E-03-1.22045952E-06 2.07058253E-10-1.28235862E-14 2
5.92270144E+04-2.44086154E+01 3.78077921E+00 4.06542529E-02-6.59705840E-05 3
5.39200032E-08-1.73893011E-11 6.11971498E+04 1.97121645E+01 6.36468439E+04 4
18669-56-2
C3Br4 PerBromoAllene Br2C=C=CBr2 SIGMA=4 STATWT=1 IA=135.5012 IB=356.7890
IC=356.8082 Nu=2047,1327,748(2),511,497(2),324(2),253,183.8,114.5,56.35(2),50
C3Br4 PerbromoAl T06/07C 3.BR 4. 0. 0.G 200.000 6000.000 B 355.64810 1
1.55724531E+01 3.40305682E-03-1.30886129E-06 2.20929768E-10-1.36362827E-14 2
3.28405665E+04-4.01093035E+01 5.07977591E+00 5.10555796E-02-9.07965123E-05 3
7.90758670E-08-2.65407681E-11 3.49278913E+04 9.80964904E+00 3.80532443E+04 4
N/A
C3Cl2 biradical C*(Cl)=C=C*(Cl) SIGMA=2 STATWT=1 IA=2.8783 IB=88,0657
IC=90.9457 Nu=2155,1231,721,645,415(2),185,171.6,94.92 HF298=519.875+/-8. kJ
REF=Burcat G3B3 calc {HF298=540.1 kJ REF=Burcat Catoire's method;
HF298=387.43+/-250. kJ REF=Thergas approx; HF298=636.38 kJ REF=Thergas} Max
ClC*=C=CCl* HF T 1/08C 3.CL 2. 0. 0.G 200.000 6000.000 B 106.93750 1
1.00836954E+01 2.84925956E-03-1.08525650E-06 1.82040943E-10-1.11880232E-14 2
5.91016113E+04-2.05779316E+01 3.81527369E+00 2.97273166E-02-4.94946088E-05 3
4.17595300E-08-1.37889601E-11 6.04286374E+04 9.63469062E+00 6.25261804E+04 4
153723-30-9
C3Cl2 Cyclo (-CCl=C=CCl-) SIGMA=2 STATWT=1 IA=8.1861 IB=55.1878 IC=63.374
Nu=1799,1293,1082,676,541,522,438,269,159 HF298=105.448+/-2 kcal REF=Burcat
G3B3 {HF298=214.26+/-120. kJ REF+Thergas approx; HF298=336.48 kJ REF=Therm} Cp
+ S Estimated by Therm and extrapolated using
C3Cl2 Cyclo -CLC T 6/16C 3.CL 2. 0. 0.G 200.000 6000.000 B 106.93750 1
9.72568015E+00 3.28370950E-03-1.27018735E-06 2.15154313E-10-1.33104563E-14 2
4.95860263E+04-2.09740009E+01 2.43558751E+00 3.01858075E-02-4.29733017E-05 3
3.20469522E-08-9.75399931E-12 5.13162964E+04 1.51582071E+01 5.30631910E+04 4
N/A (6262-69-5 for the C3Cl3+ ion)

C3Cl3 1,2,3-TrichloroCycloPropen-1-yl SIGMA=3 STATWT=2 IA=53.7161 IB=55.2114
IC=106.3053 Nu=1809,1227,1040,674,612,565,560,466,374,150,119,113.4
HF298=95.228 kcal REF=Burcat G3B3 calc. Max Lst Sq Error Cp @ 1200 K 0.33%.
C3Cl3 1,2,3-tric T07/07C 3.CL 3. 0. 0.G 200.000 6000.000 B 142.39020 1
1.25058656E+01 3.51976800E-03-1.36521471E-06 2.31662484E-10-1.43493212E-14 2
4.35219413E+04-3.16727000E+01 2.60760333E+00 4.21844819E-02-6.38673214E-05 3
4.88743916E-08-1.49214234E-11 4.57426148E+04 1.68009386E+01 4.79203167E+04 4
N/A
C3Cl3 TriChloroAllenyl Rad. Cl2-C=C=CCl* SIGMA=1 STATWT=2 IA=25.2203
IB=110.1465 IC=135.3403 Nu=2152,1326,891,757,500,428,385,277,249,178,82.5,53.5
HF298=74.401 kcal REF=Burcat G3B3 calc {HF298=88.76 kcal REF=Thergas up to 1000
K. Unreliable above 1000 K.}. Max Lst Sq Error Cp @ 1200 K 0.30 %.
C3Cl3 triClallene T01/08C 3.CL 3. 0. 0.G 200.000 6000.000 B 142.39020 1
1.25879625E+01 3.35556135E-03-1.28320856E-06 2.15800351E-10-1.32861533E-14 2
3.31647393E+04-2.87807624E+01 4.42852756E+00 3.85066763E-02-6.47738496E-05 3
5.48501326E-08-1.81486574E-11 3.48806549E+04 1.04992217E+01 3.74400748E+04 4
N/A
C3Cl3O* Trichloroallenoxy radical Cl2C=C=CCl(O*) SIGMA=1 STATWT=2 IA=34.9580
IB=108.5492 IC=141.9813 Nu=1814,1699,1059,846,699,653,613,491,457,351,276,217,
127,80.4,9.51 HF298=22.842 kcal. REF=Burcat G3B3 calc Max Lst Sq Error Cp
@ 1200 K 0.34 %.
Cl2C=C=CCL(O*) T 4/08C 3.CL 3.O 1. 0.G 200.000 6000.000 B 158.38960 1
1.46069591E+01 4.39743404E-03-1.69924735E-06 2.87655254E-10-1.77886860E-14 2
6.36756884E+03-3.80070852E+01 3.35205841E+00 4.95004976E-02-7.73725353E-05 3
6.15742524E-08-1.94792608E-11 8.86601215E+03 1.69090969E+01 1.14944751E+04 4
18608-30-5
C3Cl4 PerChloroAllene Cl2C=C=Cl2 SIGMA=4 STATWT=1 IA=50.1588 IB=148.8058
IC=148.8062 Nu=2059,1353,853(2),646,563.4(2),424,396.6(2),308,200.9,85.(3)
HF298=32.29 kcal REF=Burcat G3B3 calc {HF298=30.6 kcal REF=NIST 94} Max Lst
Sq Error Cp @ 1200K 0.31%
C3Cl4 PerchloroA T05/07C 3.CL 4. 0. 0.G 200.000 6000.000 B 177.84290 1
1.50526071E+01 3.93519133E-03-1.51722728E-06 2.56499930E-10-1.58484619E-14 2
1.10578082E+04-4.34084639E+01 2.89988671E+00 5.62602747E-02-9.46435481E-05 3
7.87158839E-08-2.55212747E-11 1.35763330E+04 1.50008598E+01 1.62488661E+04 4
1070-74-2
C3D4 Propyne-d4 CD3CCD SIGMA=3 STATWT=1 IA=1.0487 IB=IC=12.5118
Nu=2731,2300(2),2188,2089,1150,1085(2),864(2),851,463(2),311.5(2) REF=Burcat
G3B3 HF0=42.935 kcal from HF0=45.811 of C3H4 Max Lst Sq Error Cp @ 1300 K .6%
C3D4 Propyne d4 T12/15C 3.D 4. 0. 0.G 200.000 6000.000 B 44.08851 1
8.13961916E+00 1.01659274E-02-3.77011277E-06 6.21417037E-10-3.77331005E-14 2
1.74083754E+04-1.93764012E+01 1.82094767E+00 2.73013433E-02-2.15864327E-05 3
9.12430948E-09-1.54105001E-12 1.92730526E+04 1.35857109E+01 2.08560162E+04 4
6111-63-3
C3D4 CYCLOPROPENE-D4 STATWT=1. SIGMA=2. IA=3.861 IB=4.9423 IC=7.826
NU=2435,2142,1548,1147,1023,639,749,640,2313,885,863(2),637,2262,424
HF298=63.0 kcal REF=BURCAT(1982) MAX LST SQ ERROR CP @ 1300 K 0.61 %
C3D4 Cyclopropen T11/09C 3.D 4. 0. 0.G 200.000 6000.000 B 44.08851 1
8.59810183E+00 9.91579102E-03-3.71969042E-06 6.17742529E-10-3.77056185E-14 2
2.79428599E+04-2.29962523E+01 1.15899506E-01 3.04749081E-02-1.66248896E-05 3
-3.03795042E-09 4.44627174E-12 3.04643645E+04 2.15877781E+01 3.17026499E+04 4
1517-52-8
C3D6 CYCLOPROPANE-D6 STATWT=1. SIGMA=6 IA=IB=6.0672 IC=8.75747 NU=2236,
1274,956,800,870,2336,614,2211(2),1072(2),855(2),717(2),2329(2),940(2),528(2)
REF=DUNCAN & BURNS J Mol Spectr 30,(1969),253 HF298=32.85 KJ. REF= C3H6 MAX
LST SQ ERROR @ 200 K 0.84 % .
C3D6 Cyclopropan T11/09C 3.D 6. 0. 0.G 200.000 6000.000 B 48.11671 1
1.02482013E+01 1.40698915E-02-5.27968485E-06 8.76989997E-10-5.35365583E-14 2
-8.44386896E+02-3.47480602E+01-1.18500731E+00 3.61683427E-02-2.53516885E-06 3
-2.83414756E-08 1.57551705E-11 2.76763246E+03 2.65463496E+01 3.95092435E+03 4
666-52-4
C3D6O Acetone-D6 CD3C(O)CD3 SIGMA=2 STATWT=1 IA=9.9654 IB=13.1795
IC=21.0728 [Ir(CD3)=0.52061 ROSYM=3 V(3)=280. cm-1]x2 REF=Burcat G3B3
Nu=2264(2),2227,2219,2123(2),1732,1242,1080,1050,1035(2),1021,1004,960,887,724,
689,669,475,405,321,[79,75 int rot] REF=Shimanouchi Webbook HF298=-63.256+/-2.
C3D6O Acetone-D6 T 5/16C 3.D 6.O 1. 0.G 200.000 6000.000 C 64.11611 1
1.13886679E+01 1.49824461E-02-5.64293779E-06 9.39529666E-10-5.74448920E-14 2
-3.70284571E+04-3.48686038E+01 3.55461776E+00 1.73038456E-02 3.48849166E-05 3
-5.90131714E-08 2.48800524E-11-3.38637157E+04 1.04116300E+01-3.18314734E+04 4
144087-36-5
C3F Radical SIGMA=1 STATWT=2 IA=0.4623 IB=18.3231 Ic=18.7854 Nu=1989,
1481,984,528,207.6,201.3 HF298=564.96+/-8. kJ HF0=559.052 kJ REF=Burcat G3B3
calc {HF298=565.68 kJ HF0=559.32 kJ REF=Bauschlicher & Ricca JPC A 104,(2000),
4581.} Max Lst Sq Error Cp @ 1300 K 0.39%.
C3F Radical CC A 7/05C 3.F 1. 0. 0.G 200.000 6000.000 B 55.03050 1
7.03171830E+00 2.90941364E-03-1.10990795E-06 1.86328934E-10-1.14568532E-14 2
6.54694442E+04-8.15279504E+00 4.38610072E+00 1.00099976E-02-9.11997924E-06 3
5.33167678E-09-1.60169978E-12 6.62665052E+04 5.70938026E+00 6.79483400E+04 4
268566-74-1
C3F3 PerfluoroPropargyl Radical FC=C=CF2 SIGMA=1 STATWT=2 IA=7.8325
IB=50.2709 IC=57.3421 Nu=2046,1588,1305,1110,792,563,519,488,400,338,161,105
HF298=-32.13 kcal REF Burcat B3LYP calc {HF298=-31.94 kcal HF0=-32.32 kcal
REF=Bauschlicher Ricca JPC A 104 (2000),4581} Max Lst Sq Error Cp @ 1300 K 0.43%.
C3F3 A12/04C 3.F 3. 0. 0.G 200.000 6000.000 B 93.02731 1
1.12378484E+01 4.72022510E-03-1.81319626E-06 3.05774873E-10-1.88599788E-14 2
-2.02557682E+04-2.73469146E+01 2.76396544E+00 3.57836163E-02-5.06266174E-05 3
3.86565828E-08-1.21457550E-11-1.82047635E+04 1.47800354E+01-1.61668418E+04 4
207602-05-9
C3F3 PerfluoroPropynyl radical CF3CC* SIGMA=3 STATWT=2 IA=14.9388 IB=27.3321
IC=27.3330 Nu=2284,1246,1202(2),814,569(2),537,408(2),120.5(2) HF298=-18.90
kcal HF0=-79.61 kJ REF=Burcat G3B3 calc. {HF298=-108.49 HF0=-108.16+/-4.4
kJ REF=Zhang JOC 63,(1998),3591 CBS-4 method} Max Lst Sq Error Cp @ 1300 0.39%
C3F3 PerfluoroP A 3/05C 3.F 3. 0. 0.G 200.000 6000.000 B 93.02731 1
1.13343476E+01 4.59574371E-03-1.75919317E-06 2.96031787E-10-1.82334031E-14 2
-1.36485761E+04-2.95107171E+01 2.43391095E+00 3.54454173E-02-4.51718459E-05 3
2.97572187E-08-8.01600457E-12-1.14678345E+04 1.50070211E+01-9.51079498E+03 4
461-68-7
C3F4 PerfluoroAllene F2C=C=CF2 SIGMA=2 STATWT=1 IA=14.7610 IB=67.9178
IC=67.9238 Nu=2151,1600,1279(2),1058,736,628(2),573,551(2),389,152,90(2)
HF298=-553.71 kJ HF0=-551.95 kJ REF=Burcat G3B3 calc {HF298=-132.34 kcal
REF=Bauschlicher & Ricca JPC A 104 (2000),4581} Max Lst Sq Error Cp @ 1300 K
0.42%
C3F4 PerfluoroA A12/04C 3.F 4. 0. 0.G 200.000 6000.000 B 112.02571 1
1.31232153E+01 5.83382768E-03-2.24315688E-06 3.78529136E-10-2.33580739E-14 2
-7.14789913E+04-3.76087467E+01 2.39178498E+00 4.14799223E-02-4.99529342E-05 3
3.11694452E-08-8.01916112E-12-6.87659176E+04 1.64654537E+01-6.65926743E+04 4
116-15-4
C3F6 HEXAFLUORO PROPENE IA=33.2512 IB=67.0866 IC=85.5099 IR=9.6027 ROSYM=3
[V(3)=1595 cm-1 REF=Ruscic & Burcat as in C2F6] NU=1851,1415,1356,1238,1231,
1201,1047,765,651,637,597,550,505,456,368,359,251,237,180,120 HF298=-1157.05 kJ
HF0=-1150.95 kJ REF=Burcat G3B3 calc {HF298=-1151.7 kJ REF=Papina Kolesov
Golovanova Russ JPC 61,(1987),1168 Exp spectra=NIELSEN CLAASSEN & SMITH JCP,20,
(1952),1916;HF298=-268.9 KCAL REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.40%.
C3F6 CF2=CF-CF3 A11/04C 3.F 6. 0. 0.G 200.000 6000.000 B 150.02252 1
1.87296098E+01 5.74055067E-03-2.31302367E-06 4.01017749E-10-2.51741915E-14 2
-1.46123551E+05-6.59853551E+01 2.35781302E+00 5.80498289E-02-6.67557556E-05 3
3.68109988E-08-7.92990472E-12-1.41947032E+05 1.68586208E+01-1.39184698E+05 4
3248-60-0
C3F7 RADICAL CF3CF*CF3 SIGMA=18 STATWT=2 IA=38.9352 IB=80.40703 IC=91.12589
NU=1393,1370,1290,1243,1238,1204,1182,969,769,687,684,598,534,522,492,443,335,
311,286.5,241,167,132,50.3,16.8 HF298=-321.91 kcal REF=Melius database 1987
AB1W {HF298=-332.41 kcal REF=Bauchlicher & Ricca JPC A 104,(2000),4581-85}
C3F7 CF3CF*CF3 M T12/99C 3.F 7. 0. 0.G 200.000 6000.000 C 169.02092 1
2.05301132E+01 7.60062764E-03-2.96491015E-06 5.04882378E-10-3.13452721E-14 2
-1.69702083E+05-7.19281430E+01 3.14241614E+00 6.03443070E-02-6.17598017E-05 3
2.79379580E-08-4.02551172E-12-1.65147364E+05 1.66897624E+01-1.62020670E+05 4
76-19-7
C3F8 OCTAFLUOROPROPANE (FC-218) SIGMA=2 STATWT=1 A=0.055 B=0.032 C=0.030
Ir(CF3)=7.498 ROSYM=3 V(3)=1595. cm-1 Nu=1378,1291,1170,775,660,532,374,312,
155,1237,556,344,219,1282,1226,614,454,210,1360,1223,1015,719,526,333,263,78
REF=NIST CCCBDB Benchmark 2013 HF298=-1784.70+/-8.8 kJ REF=Kolesov & Kozina
Russ Chem Rev 55,(1986),912 {F298=-1760.12 KJ. REF=DOMALSKI & HEARING JPCRD
22 (1993), p. 1065.} Max Lst Sq Error Cp @ 1300 K 0.41%
C3F8 FC-218 T10/13C 3.F 8. 0. 0.G 200.000 6000.000 B 188.01933 1
2.33774960E+01 7.32505755E-03-2.96502990E-06 5.14876577E-10-3.23403531E-14 2
-2.23381239E+05-9.06055418E+01 2.48205931E+00 7.14711532E-02-7.54292550E-05 3
3.48910587E-08-5.19495633E-12-2.17965631E+05 1.56529649E+01-2.14648849E+05 4
53590-28-6
C3H RAD CC-CH T0=0 STATWT=2. SIGMA=1. IA=0.0353 IB=7.5023 IC=7.5376
Nu=3238,1825,1167,467,[72.5,275.5] T0=19187 STATWT=2 IA=0.0353 IB=7.5023
IC=7.5376 Nu=2800,1836,1091,881,460(2) T0=20538. STATWT=2 IA=0.0353 IB=7.5023
IC=7.5376 Nu=2800,1836,1091,784,493(2) HF298=171.94+/-1.9 kcal HF0=170.67
kcal REF=Burcat G3B3 calc; Vibrations from Jacox (Webbook 2005) and G3B3 calc[]
{HF0=127.1 kcal REF=Duff & Bauer Los Alamos Rep 2556 1961; SPANGENBERG &
BORGER Z.Phys. Chem (Leipzig) 255,(1974),1; HF298=163.5 kcal REF=Estimated
from C2H C4H and C6H by Kiefer et al Comb. Sci Technol 82,(1992),101 *** Note
Duff & Bauer expect SIGMA=4 and Spangenberg gives SIGMA=3 for HCC-C linear
configuration} MAX LST SQ ERROR Cp @ 1300K 0.3%.
C3H Radical HCCC A 7/05C 3.H 1. 0. 0.G 200.000 6000.000 B 37.04004 1
6.14184491E+00 3.39661013E-03-1.21915444E-06 1.97782838E-10-1.18312807E-14 2
8.44225753E+04-6.44480148E+00 3.34917187E+00 1.65822626E-02-2.77115653E-05 3
2.51382364E-08-8.85285352E-12 8.49863168E+04 6.80362439E+00 8.65225703E+04 4
N/A
C3HBr2* 1,3-DibromoAllenyl Radical BrHC=C=C*Br SIGMA=1 STATWT=2 IA=5.0829
IB=211.9806 IC=217.0635 Nu=3251,2120,1299,1194,693,566,556,440,436.262,172,
75.01 HF298=100.39 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.33%.
C3HBr2* Radical T02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 B 196.84804 1
1.05206434E+01 4.97123335E-03-1.81045440E-06 2.95093947E-10-1.77880068E-14 2
4.68151450E+04-2.01458045E+01 2.71123904E+00 3.86578392E-02-6.23209171E-05 3
5.18401944E-08-1.69296272E-11 4.84474934E+04 1.74145349E+01 5.05179211E+04 4
N/A
C3HBr2* 1,1-DibromoAllenyl Radical Br2C=C=C*H SIGMA=1 STATWT=2 IA=35.4494
IB=67.8454 IC=103.2948 Nu=3486,2054,1204,795,625,458,451,392,376.178,164,
132. HF298=97.04 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.26
C3HBr2* 1,1-RadicaT02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 B 196.84804 1
1.12263133E+01 4.19017982E-03-1.49485122E-06 2.40421349E-10-1.43619816E-14 2
4.50245988E+04-2.33204033E+01 2.82156892E+00 4.42975471E-02-7.89597871E-05 3
6.92627879E-08-2.32744155E-11 4.65937239E+04 1.61701729E+01 4.88321452E+04 4
N/A
C3HBr2O* 1,3-DibromoAllenoxy Radical BrHC=C=CBr(O*) SIGMA=1 STATWT=2
Ia=24.3327 IB=178.6799 Ic=193.6023 Nu=3219,1862,1703,1180,982,722,629,571,
542,399,341,290,140.7,48.59,15.61 HF298=46.64 kcal REF=Burcat G3B3 calc
C3HBr2O* Radica T07/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 B 212.84744 1
1.26973672E+01 5.84180451E-03-2.15683631E-06 3.54755689E-10-2.15188715E-14 2
1.89436080E+04-2.77394211E+01 3.46029101E+00 4.25935534E-02-6.35923425E-05 3
5.00254585E-08-1.57713882E-11 2.10156099E+04 1.74146111E+01 2.34700253E+04 4
N/A
C3HBr2O* 1,1-DibromoAllenoxy Radical Br2C=C=CH(O*) SIGMA=1 STATWT=2
IA=70.2967 IB=77.3871 IC=144.4591 Nu=2996,1866,1533,1414,1007,944,662,656,
394,340.5,321,166.5,137.6,112.7,42.84 HF298=57.13 kcal REF=Burcat G3B3 calc
Max Lst sq error Cp @ 1300 K 0.38%.
C3HBr2O* Radica T03/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 B 212.84744 1
1.25022756E+01 6.12224585E-03-2.28218505E-06 3.77619342E-10-2.29959864E-14 2
2.42472616E+04-2.78986223E+01 5.22277798E+00 3.06178726E-02-3.69504316E-05 3
2.50476577E-08-7.24091692E-12 2.61111026E+04 8.80599634E+00 2.87487681E+04 4
17746-36-0
C3HBr3 TriBromoAllene HBrC=C=CBr2 SIGMA=1 STATWT=1 IA=72.2493 IB=225.1097
IC=288.6832 Nu=3226,2053,1323,1185,786,747,668,494,455,398.5,276,200,169,72.93,
56.19 HF298=67.91 kcal REF=Burcat G3B3 calc. {HF298=54.4 kcal REF=NIST 94}
C3HBr3 TriBromo T06/07C 3.H 1.BR 3. 0.G 200.000 6000.000 B 276.75204 1
1.31407448E+01 5.38801220E-03-1.97950228E-06 3.24545259E-10-1.96433758E-14 2
2.95674908E+04-3.06291072E+01 3.83137355E+00 4.32357726E-02-6.57286763E-05 3
5.16210482E-08-1.61053615E-11 3.15957244E+04 1.46271729E+01 3.41734438E+04 4
N/A
C3HCl2 DiChloroAllenyl Rad SIGMA=1 STATWT=2 IA=3.6098 IB=90.1470 IC=93.73
Nu=3247,2141,1342,1226,798,658,516,442,339,274,103,54.27 HF298=78.48 kcal
REF=Burcat G3B3 {HF298=92.6 kcal REF=THERGAS {NoNIST}} Max Lst Sq Error Cp @
1300 K 0.33 %
C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 B 107.94544 1
1.03875921E+01 5.09665596E-03-1.85704852E-06 3.02771651E-10-1.82537668E-14 2
3.58215658E+04-2.04692375E+01 3.59526673E+00 3.23935874E-02-4.79316734E-05 3
3.78028277E-08-1.19482910E-11 3.73346272E+04 1.26733558E+01 3.94919407E+04 4
N/A
C3HCl2 1,1-DiChloroAllenyl Rad Cl2C=C=C*H SIGMA=1 STATWT=2 IA=25.2093
IB=28.7116 IC=53.9208 Nu=3485,2063,1223,902,657,528,518,455,345,283,199,161
HF298=74.48 kcal REF=Burcat G3B3 {HF298=92.6 kcal REF=THERGAS {NoNIST}}
Max Lst Sq Error Cp @ 1300 K 0.29 %
C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 B 107.94544 1
1.09739356E+01 4.44710027E-03-1.59510551E-06 2.57496681E-10-1.54222418E-14 2
3.36887053E+04-2.49689732E+01 2.00434345E+00 4.56328379E-02-7.85723356E-05 3
6.71701021E-08-2.21669431E-11 3.54266582E+04 1.75273302E+01 3.74805837E+04 4
N/A
C3HCl2O* DiChloroAlleneOxy Radical HClC=C=CCl(O*) SIGMA=1 STATWT=2 IA=16.9334
IB=84.0357 IC=93.3978 Nu=3204,1856,1685,1251,1014,760,710,636,578,469,437,342,
160,54.24,36.72 HF298=104.79 kJ/mol REF=Burcat G3B3 calc {HF298=95.8 kJ
REF=THERM alkoxy rad dissoc=368.2 kJ HF298=71.48 kJ REF=Catoire Meth} Max Lst
Sq Error Cp @ 1300 K 0.37%.
ClHC=C=CCl(O*) T 7/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 B 123.94484 1
1.23941504E+01 6.15882078E-03-2.28222585E-06 3.76277113E-10-2.28616302E-14 2
8.09192711E+03-2.96799301E+01 2.87459127E+00 4.15061203E-02-5.67132585E-05 3
4.10466276E-08-1.20899198E-11 1.03273381E+04 1.74070529E+01 1.26035646E+04 4
N/A
C3HCl2O* 1,1-DiChloroAlleneOxy Radical Cl2C=C=CH(O*) SIGMA=1 STATWT=2
IA=26.9461 IB=60.7423 IC=84.6043 Nu=3000,1864,1520,1415,1028,946,799,677,476,
423,409,263,149,117,54.83 HF298=36.228+/-2. kcal REF=Burcat G3B3 calc.
Cl2C=C=CH(O*) 1 T 3/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 B 123.94484 1
1.22512414E+01 6.38152303E-03-2.38425931E-06 3.95105135E-10-2.40860479E-14 2
1.37315525E+04-2.97221153E+01 4.09812502E+00 3.31193046E-02-3.81659130E-05 3
2.38747129E-08-6.30670531E-12 1.58296179E+04 1.14947815E+01 1.82305334E+04 4
20170-70-1
C3HCl3 TriChloroAllene Cl-CH=C=CCl2 SIGMA=1 STATWT=1 IA=28.3174 IB=98.9083
IC=120.8720 Nu=3217,2065,1362,1222,854,821,762,592,519,493,383,265,236,105.4,
88.04 HF298=35.58 kcal REF=Burcat G3B3 calc {HF298=31.2 kcal REF=NIST 94}
C3HCL3 TriChlor T05/07C 3.H 1.CL 3. 0.G 200.000 6000.000 B 143.39814 1
1.26850305E+01 5.85275907E-03-2.16094436E-06 3.55450987E-10-2.15622968E-14 2
1.33326275E+04-3.27480570E+01 2.61999714E+00 4.42900191E-02-6.23186585E-05 3
4.53978870E-08-1.32785108E-11 1.56223829E+04 1.67204192E+01 1.79049522E+04 4
431-89-0
C3HF7 2-HEPTAFLUORO-PROPANE CF3-CHF-CF3 (FC-227ea) SIGMA=2 STATWT=1 IA=38.9667
IB=78.08525 IC=88.49144 NU=2966,1428,1392,1324,1296,1280,1242,1224,1150,1131,
896,853,725,669,593,535,519,502,442,335,314,283,232,214,152,89.7.26.9
HF298=-374.00 KJ REF=Melius Database 1987 AB1V {HF298=-374.47 kcal REF=Zhang
JOC 63,(1998),3590-94} Max Lst Sq Error Cp @ 1300 K 0.44%.
C3F7H FC227EA T12/99C 3.H 1.F 7. 0.G 200.000 6000.000 C 170.02886 1
2.03195617E+01 1.04618873E-02-3.99351610E-06 6.70976809E-10-4.12886922E-14 2
-1.96070480E+05-7.39087817E+01 3.19381844E+00 5.64358210E-02-4.24435538E-05 3
6.01422805E-09 4.21730731E-12-1.91302556E+05 1.47970140E+01-1.88203033E+05 4
1070-71-9
C3HN CYANO-ACETYLENE HCC-CN SIGMA=1 STATWT=1 IB=18.4925 Nu=3489,2385,2186,
911,651(2),573.5(2),260(2) HF298=368.414 kJ HF0=367.225 kJ REF=Burcat G3B3
calc {HF298=84.6 kcal REF=ESTIMATED BY MACKIE & COLKET 22nd COMBUST SYMP 1990;
HF298=84.0 kcal REF=Knight Freeman McEwan Int.J Mass. Spect.Ion Phys. 67,(1985),
317; HF298=90.7 kcal NIST 94} Max Lst Sq Error Cp @ 1300 K 0.34%
C3HN Cyano-Acety A 2/05C 3.H 1.N 1. 0.G 200.000 6000.000 B 51.04678 1
7.44515032E+00 5.27107604E-03-1.86735278E-06 2.98683734E-10-1.77665376E-14 2
4.16450237E+04-1.46187448E+01 5.87779106E-01 3.84323486E-02-6.61566501E-05 3
5.72555769E-08-1.89892637E-11 4.29066005E+04 1.74909167E+01 4.43097371E+04 4
16165-40-5
C3H2 CYCLOPROPENYLIDENE SINGLET (CHCH)C SIGMA=2 STATWT=1 Ia=2.4356 Ib=2.6074
Ic=5.0428 REF=B3LYP/6-31G(d) Nu=788,887,[898,979],1063,1277,[1588,3080,3114]
REF=Webbook NIST2000 +[]Vereecken, et al JCP 108,(1998),1068 HF298=496.14+/-.47
kJ REF=Ruscic ATcT F 2015 {HF298=114 kcal REF= Kiefer et.al. JPC 101,(1997),
4057; HF298=121.63+/-6.3 kcal REF=Melius 1988 P60V; HF298=136 kcal REF=PM3
RHF calculation} Max Lst Sq Error Cp @ 200 K 0.82%
C3H2 CycloPropp T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1
5.69351603E+00 6.53911808E-03-2.35940987E-06 3.82093333E-10-2.29261572E-14 2
5.72315986E+04-6.88429031E+00 3.18224780E+00-3.40806945E-04 3.95339013E-05 3
-5.49720766E-08 2.28291259E-11 5.84865244E+04 9.13458246E+00 5.96715862E+04 4
N/A
C3H2- CycloPropenylDiene anion C(CH-CH)- SIGMA=2 STATWT=2 IA=2.3496
G3B3 HF298=537.6+/-2.2 kJ thermal electron REF=Ruscic ATcT F 2015
{HF298=538.4+/-8. kJ thermal electron REF=Burcat G3B3} Max Lst Sq Error Cp @
1300 K 0.50%
C3H2- anion Cyc T 6/16C 3.H 2.E 1. 0.G 298.150 6000.000 B 38.04853 1
6.14472580E+00 6.23455377E-03-2.27210038E-06 3.70352443E-10-2.23201326E-14 2
6.21448625E+04-8.20676184E+00 7.88401216E-01 2.18844936E-02-1.91862603E-05 3
8.08664276E-09-1.11806570E-12 6.36043471E+04 1.93023974E+01 6.46580496E+04 4
60731-10-4 or 117992-80-0
C3H2 RAD PROPADIENYLIDENE H2C*-CC*. SIGMA=1 STATWT=1 Ia=0.3304
Ib=8.2074 Ic=8.5282 REF=Burcat B3LYP/6-31G(d) Nu=3116,3030,1409,1320,956,
913,615,437,344 REF=Kiefer et.al. JPC 101, (1997), 4057 HF298=555.64+/-043 kJ
REF=Ruscic ATcT F 2015 (HF298=155.6 kcal triplete; Singlete = 127.5 kcal
REF=Kiefer et.al. JPC 101, (1997), 4057 + Vereecken et al, JCP 108,(1998),1068
avg adition for triplet; HF298=160.7 kcal.REF=Melius Database 1988 A69D} Max
C3H2 H2C*-CC* T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1
6.67324582E+00 5.57729100E-03-1.99180291E-06 3.20289423E-10-1.91216473E-14 2
6.42843566E+04-1.03146324E+01 2.43417310E+00 1.73013088E-02-1.18294142E-05 3
1.02757825E-09 1.62625574E-12 6.54347265E+04 1.15155251E+01 6.68277505E+04 4
67152-18-5
C3H2(3) RAD *HC=C=CH* PROP-2-VINYLIDENE TRIPLET SIGMA=2 STATWT=2 Ia=0.075
Ib=8.2828 Ic=8.3057 {HF298=129.39 kcal} REF=Melius 1988 A69K
Nu=[3318],3265,1621,[1238,434],401,[337],246,[209] REF=Webbook NIST2000
+[]Vereecken, et al JCP 108,(1998),1068 HF298=180.5 kcal REF=Kiefer et. al.
JPC 101, (1997),4057 2-propargyl=87.71 kcal +92.8 kcal Vereecken et.al
C3H2 HC*=C=C*H (3)S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1
7.47247827E+00 4.57765160E-03-1.56482125E-06 2.43991965E-10-1.42462924E-14 2
8.83321441E+04-1.27113314E+01 3.74356467E+00 2.51955211E-02-4.62608277E-05 3
4.34360520E-08-1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04 4
2008-19-7
C3H2(1) RAD HCC-CH** PROP-2-VINYLIDENE SINGLET SIGMA=1 STATWT=1 Ia=0.15205
Ib=8.0709 Ic=8.22298 {HF298=141.43+/-2.67 kcal} REF=Melius Database 1988 A69G
Nu=3120,3115,1769,1195,936,784,436,319,285 HF298=195.5+/-10 kcal REF=Vereecken,
et al JCP 108,(1998),1068 15 kcal above triplet Max Lst Sq Error Cp @ 6000 K
0.36%
C3H2 HCC-CH (1) S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1
6.74647935E+00 5.43300689E-03-1.92072371E-06 3.06675624E-10-1.82157001E-14 2
9.59157420E+04-1.02270830E+01 2.87526884E+00 1.99235624E-02-2.41971222E-05 3
1.66378231E-08-4.69230977E-12 9.68191728E+04 8.88674315E+00 9.83788582E+04 4
82906-05-6
C3H2+ Propargylenide trans cation HC=C=CH+ SIGMA=2 STATWT=2 IA=1.9215
IB=IC=8.2382 Nu=3349,3344,1953,1315,916,456,444,302,266 REF=Burcat G3B3
HF298=1419.6+/-1.2 kJ REF=Ruscic ATcT F 2015 {HF298=1411.7+/-8. kJ REF=Burcat
G3B3 Thermal Electron}. Max Lst Sq Error Cp @ 6000 K 0.30%.
C3H2+ Propargyle T 6/16C 3.H 2.E -1. 0.G 298.150 6000.000 B 38.04743 1
6.75406281E+00 5.21340939E-03-1.79294200E-06 2.80826337E-10-1.64528197E-14 2
1.68367954E+05-8.36460261E+00 3.60620679E+00 1.87298148E-02-2.53861265E-05 3
1.94492610E-08-5.96025233E-12 1.69018654E+05 6.75667495E+00 1.70737662E+05 4
82906-05-6
C3H2- Propargylenide trans anion HC=C=CH- SIGMA=2 STATWT=2 IA=0.2326
G3B3 HF298=432.36+/-0.98 kJ REF=Ruscic ATcT F 2015 {HF298=434.26+/-8. kJ
REF=Burcat G3B3 Thermal electron} Max Lst Sq Error Cp @ 6000 K 0.35%.
C3H2- Propargyle T 6/16C 3.H 2.E 1. 0.G 298.150 6000.000 B 38.04853 1
6.90688679E+00 5.29746432E-03-1.87375378E-06 2.99284583E-10-1.77814446E-14 2
4.94914162E+04-1.12142648E+01 1.93182744E+00 2.61158323E-02-3.73700458E-05 3
2.86433927E-08-8.70890618E-12 5.05415868E+04 1.28067509E+01 5.20006591E+04 4
67152-18-5
C3H2(1) cis Propynylidene singlete HCCCH cis SIGMA=2 STATWT=1 IA=0.2007
G3B3 HF298=599.6+/-1.5 kJ REF=Ruscic ATcT F 2015 {HF298=595.26+/-8. kJ
C3H2 cis HCCCH T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1
6.58116820E+00 5.49385714E-03-1.92309346E-06 3.05002210E-10-1.80314731E-14 2
6.97066904E+04-9.98818749E+00 2.84183774E+00 1.93147250E-02-2.27041872E-05 3
1.51236123E-08-4.13708531E-12 7.05817764E+04 8.50209796E+00 7.21148931E+04 4
904813-26-9
C3H2Br2 1,3 DiBromoAllene HBrC=C=CBrH SIGMA=2 STATWT=1 IA=9.0017 IB=185.7310
IC=190.9167 Nu=3228.7(2),2058,1323,1221,1144,845,726,676,665,460,406.5,228,
174.5,65.77 HF298=59.78 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @
6000 K 0.36%.
C3H2BR2 1,3 Dib T06/07C 3.H 2.BR 2. 0.G 200.000 6000.000 B 197.85598 1
1.06977448E+01 7.38187465E-03-2.65309084E-06 4.28609852E-10-2.56762591E-14 2
2.60836688E+04-2.32167143E+01 2.81962796E+00 3.36504926E-02-3.62801358E-05 3
1.96202684E-08-3.98079099E-12 2.80295999E+04 1.63398525E+01 3.00822923E+04 4
763924-20-5
C3H2Cl* ChloroAllenyl Radical Cl-CH=C=CH* SIGMA=1 STATWT=2 IA=2.2841
IB=28.2841 Ic=30.5238 Nu=3486,3249,2050,1314,1132,791,638,527,503,403,340,194
HF298=78.433 kcal REF=Burcat G3B3 calc {HF298=97.1 kcal REF=NIST 94} Max Lst
Sq Error Cp @ 6000 K 0.32%.
C3H2Cl Radical T05/07C 3.H 2.CL 1. 0.G 200.000 6000.000 B 73.50068 1
8.79339584E+00 6.16620068E-03-2.15998684E-06 3.42903826E-10-2.02911924E-14 2
3.62804692E+04-1.68646760E+01 1.44785633E+00 3.80091682E-02-5.84384413E-05 3
4.69334326E-08-1.48297935E-11 3.77782780E+04 1.83449724E+01 3.94687927E+04 4
83682-32-0
C3H2Cl2 1,3 Dichloroallenyl trans? Cl-CH=C=CCl-H SIGMA=2 STATWT=1 IA=6.4104
IB=80.7967 IC=83.8775 Nu=3221.6(2),2067,1364,1274,1165,866,770,761,754,539,
469,279,189,100.6 HF298=38.585 kcal REF=Burcat G3B3 calc {HF298=31.8 kcal
REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.38%
C3H2CL2 1,2 Dic T05/07C 3.H 2.CL 2. 0.G 200.000 6000.000 B 108.95338 1
1.03331198E+01 7.75152916E-03-2.79678347E-06 4.53008968E-10-2.71876983E-14 2
1.54593515E+04-2.42610808E+01 2.59184869E+00 3.07038429E-02-2.61040807E-05 3
8.06653577E-09 4.55540100E-13 1.74936375E+04 1.52565360E+01 1.94166151E+04 4
N/A
C3HCl2OH 1,3-DichloroAllene-1-ol ClHC=C=CCl-OH SIGMA=1 STATWT=1 IA=16.6376
IB=67.6171 IC=98.9746 Ir=0.1405 ROSYM=1 V(3)=279.8 cm-1 Nu=3741,3211,2088,
1487,1296,1243,1052,827,734,676,559,509,442,349,254,159,108.5 HF298=-4.954 kJ
HF0=+0.493 kJ REF=Burcat G3B3 calc {NoNIST NoThergas} Max Lst Sq Error Cp @
1300 K 0.34%.
C3HCL2OH T05/07C 3.H 2.CL 2.O 1.G 200.000 6000.000 B 124.95278 1
1.24073623E+01 7.97731621E-03-2.84599398E-06 4.57801976E-10-2.73525067E-14 2
-5.20298535E+03-3.15881511E+01 3.15709608E+00 3.99226464E-02-4.67895625E-05 3
2.89518465E-08-7.27289255E-12-2.95193121E+03 1.46502483E+01-5.95808532E+02 4
207602-02-6
C3H2F3 1,1,1-Trifluoro-2-propylene-3-yl CF3-CH=CH* SIGMA=1 STATWT=2
IA=15.3778 IB=27.8501 IC=28.3454 Ir=2.398804 ROSYM=3 V(3)=1133 cm-1
Nu=3285,3106,1711,1306,1296,1188,1175,903,854,780,718,619,541,520,430,330,251
HF298=-376.895 kJ HF0=-369.47 kJ REF=Burcat.G3B3 calculat. {HF298=90.96 kcal
REF=Liu et al J. Org. Chem 63,(1998),3590}. Max Lst Sq Error Cp @ 6000 K 0.36%
C3H2F3 CF3-CH=C A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 B 95.04319 1
1.27774168E+01 7.93163451E-03-2.88750413E-06 4.67651599E-10-2.80481227E-14 2
-5.02306417E+04-3.79660841E+01 6.81987133E-01 4.69264463E-02-4.86400872E-05 3
2.20469507E-08-2.75414626E-12-4.72313621E+04 2.29560885E+01-4.53297573E+04 4
207602-03-7
C3H2F3 TrifluoroAllyl Radical CF3-C*=CH2 SIGMA=3 STATWT=2 IA=15.1017
IB=29.4580 IC=29.6337 Ir=2.055274 ROSYM=3 V(3)=1133. cm-1 Nu=3203,3103,
1777,1437,1239,1203,1174,1016,932,805,636,595,545,479,415,324,198
HF298=-89.613+/-1.9 kcal HF0=-87.91 kcal REF=Burcat G3B3 calc {HF298=-90.22
kcal REF=Liu et al J. Org. Chem 63,(1998),3590}. Max Lst Sq Error Cp @ 1300 K
0.38%
C3H2F3 CF3C*=CH2 A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 B 95.04319 1
1.25859962E+01 8.12317961E-03-2.95982852E-06 4.80631726E-10-2.89086264E-14 2
-4.99277916E+04-3.65971752E+01 1.34293581E+00 4.37082126E-02-4.41291023E-05 3
1.98066011E-08-2.52757681E-12-4.70859152E+04 2.02494155E+01-4.50947551E+04 4
754-12-1
C3H2F4 2,3,3,3-TetraFluoro-1-propene CH2=CF-CF3 (HFO-1234yf) SIGMA=2
STATWT=1 IA=22.8858 IB=34.6316 IC=28.1975 Ir=4.12557 ROSYM=3 V(3)=1133. cm-1
(as in C3H2F3) Nu=3307,3213,1774,1440,1394,1237,1207,1176,968,915,792,760,677,
610,570,488,,413,365,232,228 HF298=-194.374+/-2. kcal REF=Burcat G3B3 Max
C3H2F4 2,3,3,3- T 1/10C 3.H 2.F 4. 0.G 200.000 6000.000 B 114.04159 1
1.43109945E+01 9.44785369E-03-3.52268169E-06 5.79391979E-10-3.50621207E-14 2
-1.03384074E+05-4.69130460E+01 1.00153498E+00 4.98007666E-02-4.61878165E-05 3
1.64791672E-08-3.13155879E-13-9.99486839E+04 2.07746963E+01-9.78122362E+04 4
203455-97-4
C3H2N CYANO-ETHYLENE RADICAL HC*=CH-CN SIGMA=1 STATWT=2 IA=1.2735 IB=16.6759
IC=17.9494 Ir=0.0028296 V(3)=0. ROSYM=1 Nu=3280,3087,2352,1661,1274,1018,835,
801,701,557,374 HF298=442.855 kJ HF0=445.486 kJ REF=Burcat G3B3 calc
{HF298=97. kcal REF= MACKIE & COLKET 22nd COMBUST SYMP. 1990} Max Lst Sq Error
Cp @ 6000 0.43%
C3H2N CH=CHCN A12/04C 3.H 2.N 1. 0.G 200.000 6000.000 B 52.05472 1
6.99670220E+00 7.50618110E-03-2.68300369E-06 4.31684490E-10-2.57821318E-14 2
5.04796219E+04-1.01552187E+01 2.15324611E+00 2.06638717E-02-1.33975241E-05 3
7.77214839E-10 2.02897347E-12 5.18184058E+04 1.48728946E+01 5.32629680E+04 4
5213-49-0
C3H2N4O4 1,3-Imidazole-2,4-dinitro SIGMA=1 STATWT=1 IA=26.3082 IB=128.6032
IC=154.9114 [Ir(NO2)=5.96 ROSYM=2 V(3)=800. cm-1]x2 Nu=3624,3326,1664,1659,
1564,1542,1453,1428,1398,1384,1313,1195,1109,1021,998,842,839,826,760,749,688,
647,609.4(2),519,495,349,281,277,146.7(2) REF=Burcat B3LYP/6-31G(d) HF298=28.9
+/-3 kcal REF=Osmont Catoire et al C&F 151,(2007),263 supplement Max Lst Sq
Error Cp @ 1300 K 0.53%.
C3H2N4O4 ImidazoleT 7/14C 3.H 2.N 4.O 4.G 200.000 6000.000 B 158.07254 1
1.99086215E+01 1.51849722E-02-5.81733013E-06 9.75630972E-10-5.98626458E-14 2
6.38460044E+03-7.27848950E+01 2.23954339E+00 5.72594462E-02-2.96674963E-05 3
-9.60604241E-09 9.96658101E-12 1.16066265E+04 2.01399950E+01 1.45429616E+04 4
2932-78-7
C3H3 Propargyl Rad *CH2-CCH STATWT=2. SIGMA=2. IA=.29055 IB=8.8826
IC=9.16487 NU=3264,3081,2990,1912,1390,1007,930,607,585,449,364,331
REF=Kumaran et.al. Israel J. Chem, 36,(1996),223 HF298=351.506+/-0.5 kJ
REF=ATcT C 2011 {HF298=331.8 kJ REF=TRC 4/98; HF298=346. kJ REF=TSANG, Int.
J. Chem. Kinet 10 (1978),687} Max Lst Sq Error Cp @ 1700 K 0.13%
C3H3 Propargyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1
7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2
3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3
3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4
21540-27-2
CH2CCH+ Propargyl Radical Cation *CH2-CCH+ SIGMA=1 STATWT=1 IA=0.3241
IB=8.9686 IC=9.2853 REF=B3LYP/6-31G(d) Nu=3237,3004,2080,1445,1120,1111,858,
607,3100,449,364,331 REF=Jacox Webbook HF298=1194.25+/-0.47 kJ REF=ATcT C
2011 Max Lst Sq Error Cp @ 6000 K 0.43
C3H3+ Propargyl T 7/14C 3.H 3.E -1. 0.G 298.150 6000.000 B 39.05537 1
6.53692307E+00 8.18501375E-03-2.88413266E-06 4.59392185E-10-2.72379381E-14 2
1.41067534E+05-1.01646822E+01 2.03504329E+00 2.49892888E-02-2.90704802E-05 3
2.01081492E-08-5.79204271E-12 1.42136831E+05 1.21137159E+01 1.43634441E+05 4
89342-91-6
C3H3 Propynyl CH3-CC* Compiled from TRC 4/98 Tables by B.McBride. HF298=528.35
+/-1. kJ REF=ATcT C 2011 {HF298=450. kJ REF=TRC 4/98} Max Lst Sq Error Cp @
1400 K 0.73%
C3H3 1-propynl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 C 39.05592 1
5.07601725E+00 9.54327408E-03-3.41355348E-06 5.52182339E-10-3.31245505E-14 2
6.13160707E+04-2.15967259E+00 4.44068226E+00 5.31924738E-04 2.99752229E-05 3
-3.79521360E-08 1.47291017E-11 6.20011226E+04 3.69024341E+00 6.35455367E+04 4
36147-87-2
C3H3- Propynyl radical anion CH3CC*- SIGMA=1 STATWT=1 IA=0.5181 IB=IC=9.1949
Nu=2898.5(2),2893,2087,1513.7(2),1442,1065.5(2),929,331.8(2) REF=Burcat G3B3
HF298=251.585+/-0.71 kJ REF=ATcT C 2011 {HF298=258.37+/-8. kJ REF=Burcat
G3B3} Max Lst Sq Error Cp @ 1300 K o.63%.
C3H3- CH3CC*- T 9/11C 3.H 3.E 1. 0.G 298.150 6000.000 B 39.05647 1
5.00962285E+00 9.91354926E-03-3.59115171E-06 5.82800826E-10-3.50105475E-14 2
2.79671768E+04-1.76912877E+00 3.70093689E+00 5.94619716E-03 1.41300610E-05 3
-1.85780553E-08 6.68067094E-12 2.87995456E+04 7.08573098E+00 3.02585480E+04 4
6401-87-2
C3H3 Allenyl Radical CH2=C=CH* SIGMA=1 STATWT=2 IA=0.2894 IB=8.8243
IC=9.1137 REF=Burcat G3B3 Nu=3308,[3253],3028,1935,1440,1062,1017(2),687,
620(2),484 REF=Jacox Webbook 2009 + [] G3B3 HF298=348.43+/-8. kJ REF=Burcat
G3B3 Max Lst Sq Error Cp @ 6000 K 0.44%
C3H3 allenyl T06/09C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1
6.32980309E+00 8.34146204E-03-2.93568490E-06 4.67354593E-10-2.77041642E-14 2
3.92839304E+04-8.87103848E+00 1.31886167E+00 2.13679507E-02-1.10465018E-05 3
-3.52008462E-09 4.05500469E-12 4.06655512E+04 1.70807075E+01 4.19058711E+04 4
12542-67-5
C3H3+ Propargyl/Allenyl cation [CH2=C=CH]+ STATWT=1 SIGMA=1 A0=9.503976
B0=0.3208786 C0=0.31039872 Nu=[3139,3113,2080,1465,1183,1106],1047,[910],898,
604,335,306 REF=Burcat G3B3 [] Jacox, Webbook 2009 HF298=281+/-2 kcal
REF=Burgers et al JACS 106,(1984),521 assuming stationary Electron convention,
therefore HF298=287.2 kcal in thermal Electron convention. Max Lst Sq Error Cp
@ 1300 K 0.49%.
C3H3+ propenyl T04/09C 3.H 3.E -1. 0.G 298.150 6000.000 C 39.05537 1
7.32007334E+00 7.81719634E-03-2.83178925E-06 4.59797967E-10-2.76383338E-14 2
1.41520820E+05-1.62677634E+01 1.54909604E+00 2.33306917E-02-1.70273620E-05 3
4.66367517E-09 2.21539202E-13 1.43166102E+05 1.37174397E+01 1.44523826E+05 4
64066-06-4
C3H3- Allenyl anion [CH2=C=CH*]- SIGMA=1 STATWT=1 IA=0.4163 IB=8.8574
IC=9.0129 Nu=3104,3064,3005,1947,1490,1129,1053,879,835,512.5,440,406
REF=Burcat G3B3 HF298=255.995+/-0.73 kJ REF=ATcT C 2011 {HF298=254.94+/-8 kJ
C3H3- CH2=C=CH*- T12/11C 3.H 3.E 1. 0.G 298.150 6000.000 B 39.05647 1
6.35133362E+00 8.46371203E-03-3.01108876E-06 4.82811871E-10-2.87624660E-14 2
2.81925063E+04-9.06991842E+00 1.19894001E+00 2.63062288E-02-2.85529356E-05 3
1.82108485E-08-4.90507544E-12 2.94808439E+04 1.67596951E+01 3.07889461E+04 4
28933-84-8
C3H3 Cyclopropenyl Radical *CH(CH=CH) SIGMA=2 STATWT=2 IA=0.2948 IB=2.1717
IC=2.4665 Nu=3305,3260,3061,1681,1254,1047,1015,990,930,877,708,608
HF298=488.064+/-8. kJ REF=Burcat G3B3 {HF298=486.8+/-0.9 kJ REF=ATcT C 2011}
C3H3 Cy-Propenyl T01/09C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1
6.27723528E+00 8.43464859E-03-2.98119131E-06 4.76090304E-10-2.82878393E-14 2
5.59626828E+04-1.13351064E+01 2.17577002E+00 8.16793086E-03 2.90086660E-05 3
-4.87186927E-08 2.15448208E-11 5.75182952E+04 1.22735848E+01 5.87002241E+04 4
19528-44-0
C3H3 Cyclopropenyl Radical CH2(CH=C*) SIGMA=1 STATWT=2 IA=2.2289 IB=3.9588
IC=5.6245 Nu=3352,3153,3079,1780,1541.5,1099,1059,1020,892,778,678,627
C3H3 cycloPropen T10/11C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1
5.92612449E+00 8.76873956E-03-3.10581617E-06 4.96670827E-10-2.95378965E-14 2
6.04112470E+04-6.89606439E+00 2.08920077E+00 1.01086195E-02 2.03244101E-05 3
-3.70403392E-08 1.65742897E-11 6.18316423E+04 1.49148524E+01 6.30180251E+04 4
7747-84-4
C3H3Cl 1-CHLORO,1-PROPYNE Cl-CC-CH3 SIGMA=3 STATWT=1 Ia=0.5250 Ib=Ic=37.9661
No Internal Rotation Nu=3106.7(2),3044,2361,1507(2),1445,1102,1070(2),585,
336(2),191(2) HF298=184.7 kJ HF0=189.55 kJ S298=283.82 J REF=Burcat G3B3
calc {S298=283.96 J REF=STULL WESTRUM & SINKE 1969; HF298=35.2 KCAL REF=NIST 94}
C3H3Cl 1 Chloro A01/05C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1
7.44950828E+00 1.02120055E-02-3.65216636E-06 5.87697151E-10-3.50986872E-14 2
1.91733144E+04-1.20833043E+01 4.62329724E+00 1.34961392E-02 1.78124553E-06 3
-9.69193752E-09 4.35320141E-12 2.02385699E+04 3.76810011E+00 2.22155061E+04 4
624-65-7
C3H3Cl 3-CHLORO,1-PROPYNE H-CC-CH2Cl SIGMA=1 IA=3.4462 IB=28.0246
IC=30.9424 NU=3494,3149,3099,2247,1500,1311,1209,980,933,704,643,602,454,321,
181 HF298=43.27+/-2. kcal REF=Burcat G3B3 {HF0=40.10 KCAL REF=Kumaran et.al.
ISRAEL J. Chem 36,(1996),223} Max Lst Sq Error Cp @ 6000 K 0.41%
C3H3Cl CH2CL-CCH T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1
8.20467119E+00 9.34314543E-03-3.29667634E-06 5.25831776E-10-3.12154785E-14 2
1.84901272E+04-1.54035319E+01 1.89838967E+00 2.84072010E-02-2.35397771E-05 3
8.07352729E-09-9.35843512E-14 2.01376311E+04 1.67159061E+01 2.17741851E+04 4
17336-56-0
C3H3Cl 3-CHLOROCYCLOPROPENE SIGMA=2 STATWT=1 IA=3.9222 IB=21.7717 IC=22.9366
NU=3324,3281,3166,1720,1315,1193,1078,1050,943,901,876,718,578,350,348
HF298=57.413+/-2 kcal REF=Burcat G3B3 {HF0=53.88 kcal REF=Kumaran et.al.
ISRAEL J. Chem 36,(1996),223} Max Lst Sq Error Cp @ 200 K 0.55%
C3H3Cl 3CLCyPropenT08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1
8.38834895E+00 9.27817207E-03-3.29813123E-06 5.28886992E-10-3.15203754E-14 2
2.53718767E+04-1.88157076E+01 1.78933136E+00 1.97689514E-02 9.10746358E-06 3
-3.15448091E-08 1.57448191E-11 2.74534624E+04 1.68222614E+01 2.88911784E+04 4
3223-70-9
C3H3Cl CHLOROALLENE CHCl=C=CH2 SIGMA=1 IA=2.574 IB=30.024 IC=32.0219
NU=3231,3215,3144,2075,1493,1303,1148,1036,904,851,765,571,511,333,190
HF298=41.9+/-2 kcal REF=Burcat G3B3 {HF0=39.86 kcal REF=Kumaran et.al. ISRAEL
J Chem 36,(1996),223 Max Lst Sq Error Cp @ 6000 K 0.44%
C3H3Cl CHCl=C=CH2 T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1
8.12464702E+00 9.52645048E-03-3.38842423E-06 5.43419701E-10-3.23833415E-14 2
1.77528222E+04-1.54952187E+01 2.17405917E+00 2.33296313E-02-8.27347499E-06 3
-8.72361210E-09 6.26710622E-12 1.94870299E+04 1.57634687E+01 2.10847783E+04 4
38784-58-6
C3H3F2 1,1 DifluoroAllyl Rad CF2*-CH=CH2 SIGMA=1 STATWT=2 Ia=8.2253
Ib=20.9713 Ic=29.1966 Ir=2.49336 ROSYM=2 (V(3)=4442. cm-1 REF=Nicolaides
Borden JACS 114,(1992),8682) Nu=3202,3102,1778,1436,1239,1203,1174,1015,932,
804,636,595,545,479,415,322,195 HF298=-224.44 HF0=-216.93 kJ REF=Burcat
G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.5%
C3H3F2 *CF2CH=CH2 T08/10C 3.H 3.F 2. 0.G 200.000 6000.000 B 77.05273 1
1.20299700E+01 9.70691406E-03-3.73228920E-06 6.22509259E-10-3.79752629E-14 2
-3.17724415E+04-3.43106125E+01 1.41349839E+00 4.11613236E-02-3.70006457E-05 3
1.39241732E-08-9.09220611E-13-2.89448894E+04 1.99890677E+01-2.69937735E+04 4
677-21-4
C3H3F3 3,3,3-TriFluoroPropene CF3-CH=CH2 SIGMA=1 STATWT=1 IA=15.6158
IB=28.6947 IC=29.4268 Ir=4.12557 V(3)=1133. cm-1 ROSYM=3 Nu=3270,3209,3184,
1746,1476,1338,1311,1204,1189,1040,1025,990,815,722,631,541,510,428,315,273
HF298=-631.13 +/-6. kJ HF0=-619.512 kJ REF=Burcat G3B3 calc. {exper HF298=
-614.2+/-6.7 kJ REF=Kolesov Martinov Skuratov Zh Fiz Khim 41, (1967),913}
C3H3F3 CF3-CH=CH2 A10/04C 3.H 3.F 3. 0.G 200.000 6000.000 B 96.05113 1
1.22166309E+01 1.11177411E-02-4.07566929E-06 6.63454514E-10-3.98729557E-14 2
-8.08780489E+04-3.63340348E+01 1.56834820E+00 3.70715693E-02-1.66534622E-05 3
-1.15669918E-08 9.46282072E-12-7.78570098E+04 1.92579065E+01-7.59072147E+04 4
659-86-9
C3H3I Propargyl-Iodide HCC-CH2I SIGMA=1 STATWT=1 IA=4.2629 IB=50.5553
IC=54.2860 Nu=3335,3008,2958,2130,1423,1160,1116,959,810,640(2),570,364,314,157
REF=Evans & Nyquist Spectrochim. Acta 19,(1963),1153 + Shimanouchi
HF0=66.05+/-3 kcal REF=R. Sivaramakrishnan priv com (average of 18 DFT calc)
{HF298=62.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.42%.
C3H3I HCC-CH2I A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 B 165.96039 1
8.77076155E+00 8.97879849E-03-3.19709416E-06 5.13045142E-10-3.05841243E-14 2
2.89209233E+04-1.61953422E+01 1.77065981E+00 3.23171844E-02-3.30028158E-05 3
1.72548900E-08-3.30499156E-12 3.06564929E+04 1.89621093E+01 3.23617735E+04 4
2936-44-9
C3H3I Allenyl-Iodide CH2=C=CHI SIGMA=1 STATWT=1 IA=3.2635 IB=53.3694
IC=56.0567 Nu=3070(2),3004,1425,1178,1076,995,854,807,625,609,485,387,154
REF=Nyquist, Lo, Evans Spectrochim. Acta 20,(1964),619 + Shimanouchi
HF0=65.04+/-3 kcal REF=R. Sivaramakrishnan priv com (average of 18 DFT calc)
C3H3I CH2=C=CHI A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 B 165.96039 1
8.61889065E+00 9.23264155E-03-3.31619693E-06 5.35302881E-10-3.20432212E-14 2
2.82781947E+04-1.61650316E+01 1.56192699E+00 2.90621358E-02-2.07764182E-05 3
2.89078143E-09 2.30016897E-12 3.01851729E+04 2.01151502E+01 3.17658226E+04 4
107-13-1
C3H3N CYANO ETHYLENE (ACRYLONITRILE) H2C=CH-CN SIGMA=1 STATWT=2 IA=1.6625
IB=17.0159 IC=18.6784 Ir=9.9136E-04 ROSYM=1 V(3)=0. Nu=3274,3196,3184,2349,
1696,1463,1332,1119,1008,980,890,713,578,356 HF298=184.037 kJ HF0=190.96 kJ
REF=Burcat G3B3 calc {HF298=43.9 KCAL REF=MACKIE & COLKET 22nd COMBUSTION SYMP
1990} Max Lst Sq Error Cp @ 6000 0.50%
C3H3N CH2=CHCN A12/04C 3.H 3.N 1. 0.G 200.000 6000.000 B 53.06266 1
6.52096861E+00 1.05028771E-02-3.73734374E-06 5.99498117E-10-3.57283503E-14 2
1.92525453E+04-9.59580896E+00 3.04396646E+00 1.05333467E-02 1.96574996E-05 3
-3.42001077E-08 1.48155667E-11 2.06456740E+04 1.05816246E+01 2.21344883E+04 4
287-24-1
C3H3N Cy azete Cy(-CH=CH-CH=N-) SIGMA=1 STATWT=1 IA=4.5445 IB=6.2531
IC=10.7977 Nu=3262,3226,3161,1661,1647,1283,1191,1111,961,881,874,854,690,634,
491 HF298=110.1495 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.76%
C3H3N cy azete T12/14C 3.H 3.N 1. 0.G 200.000 6000.000 B 53.06266 1
7.52011104E+00 1.01772255E-02-3.65071483E-06 5.89007091E-10-3.52526712E-14 2
5.20596563E+04-1.58356079E+01 1.53058146E+00 1.44707244E-02 2.46486215E-05 3
-4.75222668E-08 2.14727156E-11 5.41955491E+04 1.77555288E+01 5.54290641E+04 4
288-42-6
C3H3ON Oxazole (Cyclo) SIGMA=1 STATWT=1 IA=8.3293 IB=8.7018 IC=17.031
Nu=3322,3300,3283,1594,1545,1372.5,1285,1179,1132,1111,1082,928,915,865,827,755,
666,627 HF298=-15.468+/-8. kJ REF=Burcat G3B3 {HF298=-15.5+/-0.54 kJ
REF=McKormick & Hamilton JCT 10,(1978),275} Max Lst Sq Error Cp @ 200 K **1.26%
C3H3ON (Cy) Oxaz T03/12C 3.H 3.O 1.N 1.G 200.000 6000.000 B 69.06206 1
8.60596823E+00 1.20349057E-02-4.35801120E-06 7.07799057E-10-4.25651193E-14 2
-5.96203575E+03-2.23246073E+01 1.98826511E+00 4.21232641E-03 6.97200623E-05 3
-1.01745392E-07 4.27728353E-11-3.07551637E+03 1.76196226E+01-1.86039201E+03 4
288-14-2
C3H3ON Isoxazole (Cyclo) SIGMA=1 STATWT=1 IA=8.5671 IB=8.7688 IC=17.3359
Nu=3305,3284,3261,1617.5,1478,1415,1259.5,1165,1134,1054,933,919,906,885,865,
785,645.5,606 HF298=81.199+/-8.kJ REF=Burcat G3B3 {HF298=82.0+/-0.6 kJ
REF=Steele Chirico et al JCE Data 41,(1995),1269; HF298=78.58+/-0.54 kJ
REF=McKormick & Hamilton JCT 10,(1978),275} Max Lst Sq Error Cp @ 200 K **1.29%
C3H3ON Isozazole T03/12C 3.H 3.O 1.N 1.G 200.000 6000.000 B 69.06206 1
8.78889204E+00 1.18769275E-02-4.30208879E-06 6.98839266E-10-4.20309398E-14 2
5.61851711E+03-2.32526741E+01 1.73903969E+00 6.41862380E-03 6.52784558E-05 3
-9.81241275E-08 4.17085473E-11 8.55963250E+03 1.86173565E+01 9.76592583E+03 4
288-47-1
C3H3NS Thiazole (Cy) SIGMA=1 STATWT=1 IA=9.9090 IB=15.4642 IC=25.3732
Nu=3284,3249,3238,1547,1460,1370,1278,1164.5,1077,901,887,865,804,745,730,615,
614,472 HF298=36.208+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K
0.88%.
C3H3NS Thiazole T03/12C 3.H 3.S 1.N 1.G 200.000 6000.000 B 85.12866 1
9.61586445E+00 1.10866686E-02-4.00459099E-06 6.49279912E-10-3.89984029E-14 2
1.39512544E+04-2.61939450E+01 2.83751674E-01 2.40768553E-02 1.93078905E-05 3
-5.07994568E-08 2.44391829E-11 1.69839945E+04 2.46536125E+01 1.82204690E+04 4
288-16-4
C3H3NS IsoThiazole (Cy) SIGMA=1 STATWT=1 IA=10.2790 IB=14.5746 IC=24.8536
Nu=3269,3242,3206,1566,1449,1360,1284,1103,1066,928,884,879,816,744,737,641,
603,477 HF298=38.177+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K
0.92
NSC3H3 IsoThiazoleT03/12C 3.H 3.S 1.N 1.G 200.000 6000.000 B 85.12866 1
9.62100224E+00 1.11031018E-02-4.01523631E-06 6.51497807E-10-3.91515674E-14 2
1.49307094E+04-2.62983352E+01 3.05979862E-01 2.34260504E-02 2.15918764E-05 3
-5.35546333E-08 2.55519406E-11 1.79818676E+04 2.45919922E+01 1.92113027E+04 4
290-87-9
C3H3N3 1,3,5-Triazine (cy) SIGMA=6 STATWT=1 IA=IB=13.04 IC=26.0788
Nu=3198,3192(2),1612)2),1453(2),1416,1205(2),1196,1158,1038(2),1014,943,760,
692.5(2),353(2) HF298=224.6+/-8. kJ REF=Burcat G3B3 {HF298=225.9+/-0.8 kJ
REF=Dorofeeva et al Sruct Chem 22.(2011),1303} Max Lst Sq Error Cp @ 200 K 0.84%
C3H3N3 TRIAZINE T05/12C 3.H 3.N 3. 0.G 200.000 6000.000 B 81.07614 1
9.53950788E+00 1.41995160E-02-5.21206357E-06 8.53954515E-10-5.16598709E-14 2
2.23840443E+04-2.85582462E+01 3.07934139E+00 2.22527203E-03 7.77241531E-05 3
-1.07422514E-07 4.37230020E-11 2.55001118E+04 1.17216291E+01 2.70121674E+04 4
72241-20-4
C3H3O ACROLEIN RADICAL CH2=CH-C*=O STATWT=2 SIGMA=1 IA=1.3827 IB=18.0831
IC=19.4658 Ir=1.45434 ROSYM=1 [V(3)=200 cm-1 est] Nu=3263,3177,3139,1904,
1691,1442,1302,1118,1101,1014,1044,894,639,541,307 HF298=88.53 kJ REF=Janoschek
Rossi Int J. Chem Kinet. 36 (2004), {HF298=17.3 kcal REF=McMillan & Golden
Ann Rev. Phys. Chem 33,(1982),493; HF298=93.6 kJ REF=Mirochkin & Dorofeeva
Comp & Theo.Chem 991,(2012),182} Max Lst Sq Error Cp @ 6000 K 0.52%
C3H3O CH2=CHC*O A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 B 55.05532 1
6.90703955E+00 1.02341927E-02-3.65649593E-06 5.87914100E-10-3.51359226E-14 2
7.62708561E+03-7.29856114E+00 4.11237192E+00 5.05829116E-03 3.17832265E-05 3
-4.55489258E-08 1.86325507E-11 8.99713585E+03 1.01743843E+01 1.06476509E+04 4
210548-95-1
C3H3O Acrolein Radical *CH2-CH=CO SIGMA=1 STATWT=2 IA=1.6435 IB=18.0834
IC=19.7269 Ir=0.28398 ROSYM=2 V(3)=270 cm-1 Nu=3302,3202,3177,2189,1503,
1401,1186,1108,1014,931,720,643,531,377,300 HF298=93.56 kJ REF=Janoschek Rossi
Int. J. Chem Kinet 36 (2004). {HF298=93.43 kJ REF=Elke Goos DLR G3B3 calc}
C3H3O CH2-CH=C=O A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 B 55.05532 1
7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2
8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3
-4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4
74-99-7
H4C3 PROPYNE STATWT=1. SIGMA=3. IA=.5283 IB=IC=9.8172 NU=3334,2918,2142,
1382,931,3008(2),1452(2),1053(2),633(2),328(2) REF=SHIMANOUCHI HF298=44.319
kcal REF=TRC(API #44). {HF298=185.828+/-0.36 kJ REF=ATcT C} MAX LST SQ
ERROR CP @ 1300K 0.59%.
H4C3 PROPYNE T 2/90H 4C 3 0 0G 200.000 6000.000 B 40.06476 1
0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2
0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3
-0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4
463-49-0
C3H4 ALLENE STATWT=1. SIGMA=4. IA=.555 IB=IC=9.4389 NU=3015,1443,1073,
865,3007,1957,1398,3086(2),999(2),841(2),355(2) REF SHIMANOUCHI HF298=190.92 kJ
REF=TRC(1988). {HF298=190.163+/-0.35.kJ REF=ATcT C} MAX LST SQ ERROR Cp @
1300K 0.3%.
C3H4 ALLENE L 8/89C 3H 4 0 0G 200.000 6000.000 B 40.06476 1
0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2
0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3
-0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4
2781-85-3
C3H4 CYCLOPROPENE STATWT=1 SIGMA=2 IA=2.792 IB=3.846 IC=6.085 NU=3152,
2909,1653,1483,1105,905,996,815,3116,1043,1011,769,2995,1088,569 REF=YUM &
EGGERS JPC 83,(1979),501 HF298=283.93+/-0.57 kJ REF=ATcT C 2011 {HF298=277.1
kJ HF0=285.82 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15 (1986) 437;
HF298=277.19+/-2.46 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 200 K **1.02%***.
C3H4 cyPropene T 7/11C 3.H 4. 0. 0.G 200.000 6000.000 B 40.06386 1
6.28078872E+00 1.12393798E-02-4.01957416E-06 6.46920405E-10-3.86433056E-14 2
3.11629635E+04-1.11420363E+01 2.24666571E+00 5.76237942E-03 4.42080338E-05 3
-6.62906810E-08 2.81824735E-11 3.29498944E+04 1.33451493E+01 3.41487352E+04 4
1204235-98-2
C3H4CL 3-CHLOROPROPENYL-1 (*CH=CH-CH2CL) SIGMA=1 STATWT=2 IA=3.7226 IB=29.1756
IC=30.0056 Ir=2.799 ROSYM=3 [V(3)=1341. cm-1 from Burcat's CH3-CH2CL]
Nu=3259,3173,3144,3103,1682,1505,1318,1282,1190,1057,944,884,839,724,634,371,294
HF298=250.253 kJ HF0=259.680 kJ REF=Burcat G3B3 calc. {HF298=56.3 kcal
REF=Weismann & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error
Cp @ 200 K 0.51%.
C3H4Cl Burcat A 1/05C 3.H 4.CL 1. 0.G 200.000 6000.000 B 75.51656 1
8.99997348E+00 1.08934778E-02-3.85998654E-06 6.13698724E-10-3.62944135E-14 2
2.63367200E+04-1.92754080E+01 2.84325299E+00 1.88013644E-02 1.44431707E-05 3
-3.74591048E-08 1.79821858E-11 2.83529496E+04 1.43805597E+01 3.00983952E+04 4
34853-20-8
C3H4CL 1-CHLOROALLYL (CHCL=CH-CH2*) SIGMA=1 STATWT=2 IA=1.8366 IB=32.3206
IC=34.1572 Ir(CH2*)=0.2781 ROSYM=2 V(3)=272 cm-1 est Nu=3270,3237,3180,3175,
1539,1471,1294,1289,1217,1019,990,809,788,662,541,432,264 HF298=137.444 kJ
HF0=147.12 kJ REF=Burcat G3B3 calc {HF298=25.6 KCAL. REF=Weisman & Benson
Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.45%.
ClC3H4 Burcat A 2/05C 3.H 4.CL 1. 0.G 200.000 6000.000 B 75.51656 1
8.44848616E+00 1.13179396E-02-3.99885260E-06 6.38428093E-10-3.79250140E-14 2
1.29285877E+04-1.62575139E+01 3.16995308E+00 1.57436972E-02 1.85511623E-05 3
-3.88261489E-08 1.77294125E-11 1.47902471E+04 1.32175604E+01 1.65306675E+04 4
3264-99-1
C3H4N 2-PROPIONITRILE RADICAL CH3-CH*CN STATWT=2 SIGMA=1 IA=2.1315 IB=18.4528
IC=20.0640 Ir(CH3)=0.5065 ROSYM=3 [V(3)=1087 cm-1 REF=East & Radom JCP 106,
(1997),6655] Nu=3199,3149,3071,3028,2152,1519,1500,1432,1401,1153,1112,1011,
868,591,575,426,223 HF298=222.71 kJ HF0=232.213 kJ REF=Burcat G3B3 calc.
C3H4N CH3-CH*-CN A01/05C 3.H 4.N 1. 0.G 200.000 6000.000 B 54.07060 1
7.65917674E+00 1.21423335E-02-4.32088899E-06 6.93007104E-10-4.12936689E-14 2
2.34859398E+04-1.34087027E+01 2.90886208E+00 2.10250151E-02-3.11710857E-06 3
-1.06743259E-08 5.98989202E-12 2.50292497E+04 1.22020513E+01 2.67852167E+04 4
288-32-4
C3H4N2 1,3-DIAZOLE, IMIDAZOLE, GLYOXALINE SIGMA=1 STATWT=1 IA=8.6121 IB=8.9620
IC=17.5741 Nu=3653,3296,3268,3263,1576,1520,1451,1382,1293,1172,1157,1106,1082,
{HF298=128.+/-7.5 - 139.3+/-1.9 kJ REF=NIST 2010 Webbook; HF298=33.69+/-6.7
kcal REF=C. MELIUS DATABASE BACMP22 #38 P1TZ} Max Lst Sq Error Cp @ 200 K
***1.13%***
C3H4N2 Imidogen T08/10C 3.H 4.N 2. 0.G 200.000 6000.000 B 68.07734 1
8.93833146E+00 1.41220031E-02-5.04278663E-06 8.11462589E-10-4.84883608E-14 2
1.17935062E+04-2.45335413E+01 1.46541050E+00 9.95767990E-03 6.26098589E-05 3
-9.62988235E-08 4.10463964E-11 1.48563015E+04 1.95219425E+01 1.61180298E+04 4
288-13-1
C3H4N2 1,2-Pyrazole cy SIGMA=1 STATWT=1 IA=8.708 IB=8.9327 IC=17.6404
Nu=3670,3291,3274,3260,1586,1500,1442,1397,1292,1187,1156,1066,1055,941,922,889,
834,754,693,637,496 HF298=43.136+/-2. kcal REF=Burcat G3B3 {HF298=179.4+/-0.8
kJ REF=Jimenez et al JCT 19,(1987),985; HF298=181.+/-8.8 kJ Bedford J Chem Soc
1962,2927} HF298(s)=105.4+/-0.7 kJ REF=Jimenez ibid Max Lst Sq Error Cp @
200 K ***1.2% ***
1,2-C3H4N2 PyrazolT12/14C 3.H 4.N 2. 0.G 200.000 6000.000 B 68.07734 1
8.95945969E+00 1.40228130E-02-4.99073660E-06 8.01462949E-10-4.78286499E-14 2
1.73682592E+04-2.46773637E+01 1.63470233E+00 8.06224454E-03 6.79395995E-05 3
-1.02200814E-07 4.33094379E-11 2.04423047E+04 1.89104437E+01 2.17067541E+04 4
97645-24-4
C3H4N4O6 1,3,3-Tri-Nitro-Azetidine SYMNO = 2 STATWT = 1 IA = 60.59091
IB = 147.3316 IC = 169.6545 Ir(NO2) = 5.96 ROSYM =2 V(2)=12.5 kcal/mole
3036,3021,2973,2900,1589(2),1538,1510,1428,1403,1380,1365,1340,1325,1280,
1216,1200,1183,1172,1113,1085,1057(2),906,865(2),843(2),816,761(2),712,662(2),
626(3),601,564(3),480(2),162. REF =Yu, Zhang & Bauer, (THEOCHEM)15,(1998),5846
HF298=26.22 +/- 1. kcal REF=Wilcox, Zhang & Bauer (Theochem)538,(2001),67-72.
{HF298= 30.7 kcal REF = Politzer et al J. Molec Struct (THEOCHEM)338,(1995),
249.} Max Lst Sq Error Cp @ 200 K 0.98%
1,3,3 TRI-NITRO- S03/01C 3.H 4.N 4.O 6.G 200.000 6000.000 B 192.08812 1
2.22004023E+01 2.61448557E-02-1.00734632E-05 1.69575778E-09-1.04302158E-13 2
2.69785949E+03-9.72924159E+01-3.22895573E+00 6.02068540E-02 4.89990294E-05 3
-1.24714696E-07 5.86010192E-11 1.12669368E+04 4.22296092E+01 1.31943410E+04 4
107-02-8
C3H4O 2-PROPENAL, ACROLEIN, ACRYLALDEHYDE CH2=CH-CHO SIGMA=1 STATWT=1
IA=1.7491 IB=18.1314 IC=19.8805 Ir=1.61967 ROSYM=1 (V(3)=200 cm-1 est.)
REF=Burcat G3B3 Nu=3103,3028,3000,2800,1724,1625,1420,1360,1275,1158,912,564,
327,993,980,959,593,157 REF=Shimanuchi, HF298=-68.065 kJ HF0=-59.554 kJ
REF=Burcat G3B3 calc {HF298=-17.8+/- 0.3 kcal REF=NIST 94} Max Lst Sq Error
Cp @ 6000 K 0.55%
C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G 200.000 6000.000 B 56.06326 1
8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2
-1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3
-6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4
6004-44-0
C3H4O Methyl Ketene CH3-CH=C=O SIGMA=3 STATWT=1 IA=2.1424 IB=18.8979
IC=20.5149 Nu=3201,3131,3093,3042,2227,1539,1513,1445,1429,1166,1095,1066,909,
646,541,513,211,149 HF298=-66.241+/-8 kJ REF=Burcat G3B3 {HF298=-63.6+/-2.8
kJ REF=Simmie Curran ChemPhysChem 9,(2008),700} Max Lst Sq Error Cp @ 6000 K
0.53%.
C3H4O CH3-C=C=O T11/14C 3.H 4.O 1. 0.G 200.000 6000.000 B 56.06326 1
7.20129717E+00 1.30584825E-02-4.66526861E-06 7.50272508E-10-4.47918619E-14 2
-1.12218280E+04-1.27195589E+01 3.80368785E+00 1.20462120E-02 1.94920393E-05 3
-3.26602134E-08 1.36182659E-11-9.75050952E+03 7.40497549E+00-7.96692625E+03 4
79-10-7
C3H4O2 Acrylic Acid CH2=CH-C(O)-OH SIGMA=1 STATWT=1 IA=7.6170 IB=19.8062
IC=27.4232 Ir(-C(O)-OH)=2.4506 ROSYM=1 [V(3)=2575 cm-1 REF=Baaden, Granger &
Strich Molec. Phys. 98,(200),329-342] Ir(OH)=0.14576 ROSYM=1 V(3)=1100 cm-1
est. Nu=3692,3268,3213,3178,1831,1715,1464,1380,1306,1180,1084,1031,1001,846,
824,666,622,492,487 HF298=-326.051 kJ HF0=-312.517 kJ REF=Burcat G3B3 calc
C3H4O2 CH2=CH-C A01/05C 3.H 4.O 2. 0.G 200.000 6000.000 B 72.06266 1
1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14 2
-4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06 3
-2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01-3.92146683E+04 4
10152-75-7
C3H4S 1-Propyne-3-Thyol HCC-CH2SH SIGMA=1 STATWT=1 IA=3.8103 IB=17.4236
IC=20.7064 No Internal Rotation Nu =3496,3112,3067,2678,2247,1504,1295,1196,
1023,910,894,702,627,601,445,335,195,168 HF298=57.041+/-2 kcal REF=Burcat G3B3
{HF298=56.45 kcal REF=Green, RMG database} Max Lst Sq Error Cp @ 6000 K 0.44%.
C3H4S 1-propyne T11/13C 3.H 4.S 1. 0.G 200.000 6000.000 B 72.12986 1
9.13261405E+00 1.11955322E-02-3.96293256E-06 6.33373184E-10-3.76493177E-14 2
2.50188462E+04-2.05253461E+01 2.05379778E+00 3.33236395E-02-2.92828626E-05 3
1.21047997E-08-1.23843695E-12 2.68458864E+04 1.53816301E+01 2.87039818E+04 4
1981-80-2
C3H5 ALLYL RAD SYMMETRIC STABILIZED BY RESONANCE CH2-C*H-CH2 STATWT=2 SIGMA=2
IA=1.52057 IB=8.20036 IC=9.70572 REF=Nicolaides & Borden JACS 114,(1992), 8682
NU=3257(2),3164,3155,3152,1522,1510,1418,1274,1183,1037,1011,931,804,784,558,
532,422 HF298=168.6+/-1.5 kJ REF=Tabor Harding Ichino Stanton JPC A 116,(2012)
7668 {HF298=39.9 kcal REF=Wu & Kern JPC 91 (1987),6291; HF298=40.1+/-2. kcal
C3H5 Allyl Symet T 5/14C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1
6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2
1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3
-4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 2.02778035E+04 4
15552-77-9
C3H5 TERTIARY NONSYMMETRIC RAD (CH2=C*CH3) STATWT=2. SIGMA=1. IA=1.2558815
IB=10.379297 IC=11.08304 Ir=0.3945E-39 [V3=17.7 kcal. REF=Nicolaides & Borden
JACS 114 (1992),8682] ROSYM=3. NU=315,470.8,834.5,836,911.6,1018.8,1090.8,
1356,1390,1435,1448,1507,2830,2888,2902.5,2906.8,2999.7 REF=Ab-Initio Calculat.
Karni, Oref & Burcat TAE #643 1989. HF298=56.8 Kcal REF=Wo & Kern JPC 91
(1987),6291 Max Lst Sq Error Cp @ 6000 K 0.61%.
T-C3H5 CH3C*=CH2 T 6/96C 3H 5 0 0G 200.000 6000.000 B 41.07270 1
0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2
0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3
-0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4
6067-68-1
C3H5 SECONDARY RAD (CH3-CH=CH*) ALLYL RADICAL SIGMA=1 STATWT=2 IA=1.4621
IB=8.8517 IC=9.7923 Ir=0.4336 ROSYM=3 [V3=705.5 cm-1 REF=East& Radom JCP
106,(1997),6655]. Nu=3258,3141,3091,3042,3033,1705,1514(2),1431,1288,1125,1074,
941,813,807,613,408 HF298=63.464 kcal HF0=66.33 kcal REF=Burcat G3B3 calc.
{HF298=62.8 Kcal REF=Wo & Kern JPC 91 (1992),6291} Max Lst Sq Error Cp @ 6000
K 0.59%.
C3H5 CH3CH=CH* A12/04C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1
6.05091412E+00 1.34052084E-02-4.73450586E-06 7.55380897E-10-4.48421084E-14 2
2.90860210E+04-6.73692060E+00 3.33277282E+00 1.06102499E-02 2.17559727E-05 3
-3.47145235E-08 1.44476835E-11 3.03404530E+04 9.78922358E+00 3.19361425E+04 4
2417-82-5
C3H5 Cyclopropyl Radical STATWT=2 SIGMA=2 IA=3.5282671 IB=3.97392 IC=6.28245
NU=3042,3007,2994,2938,2933,1469,1432,1196,1150,1098,1080,1063,1044,899,831,764,
756,628 REF=Melius H4 HF298=66.9+/-2.5 REF=McMillen & Golden { HF298=69.29
REF=Melius H4} Max Lst Sq Error Cp @ 200 K **1.25%** @ 6000 K 0.55%.
C3H5 Cyclopropyl T02/03C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1
6.62512238E+00 1.36577057E-02-4.90066661E-06 7.90436486E-10-4.72860275E-14 2
3.03239999E+04-1.31845240E+01 2.15143774E+00 3.80171682E-03 6.14538989E-05 3
-8.83383102E-08 3.70565687E-11 3.24689062E+04 1.48309194E+01 3.36651949E+04 4
16136-85-9
C3H5Cl 1-Chloro-1-PrpeneE CHCl=CH-CH3 SIGMA=1 STATWT=1 IA=2.0138 IB=34.8215
IC=36.3150 Ir=0.50042 ROSYM=3. [V(3)=752. cm-1 REF=CH3-C2H3 East & Radom JCP
106,(1997),6655]. Nu=3227,3182,3125,3089,3039,1718,1519,1509,1444,1334,1289,
1125,1076,973,969,801,774,422,261,238 HF298=-8.100 kJ HF0=+4.937 kJ REF=Burcat
G3B3 calc {HF298=-12. kJ REF=Benson et al J Chem Thermo 5,(1973),411} Max Lst
Sq Error Cp @ 6000 K 0.52%.
C3H5Cl Burcat A 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 B 76.52450 1
7.93779996E+00 1.44893887E-02-5.14735839E-06 8.24668950E-10-4.91034104E-14 2
-4.57303808E+03-1.47604433E+01 4.42267408E+00 1.07886267E-02 2.92262847E-05 3
-4.48388716E-08 1.84566819E-11-2.95068417E+03 6.62986035E+00-9.74227465E+02 4
107-05-1
C3H5CL 3-CHLORO-1-PROPENE-1 CH2=CH-CH2Cl SIGMA=1 STATWT=1 IA=3.9170 IB=30.624
IC=31.5649 Ir=2.9602 ROSYM=1 [V(3)=1341.cm-1 REF=Ruscic & Burcat Unpublished]
Nu=3247,3183,3164,3159,3101,1729,1514,1470,1339,1302,1239,1129,1032,960,956,916,
738,595,405,284 HF298=0.369 kJ (0.0883 kcal) HF0=14.052 kJ REF=Burcat G3B3
calc {HF298=-6.4 kcal REF=Weismann & Benson estim. Prog.Energy Combust. Sci.
15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.60%.
C3H5Cl CH2=CHCH2ClA 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 B 76.52450 1
8.52439580E+00 1.39387683E-02-4.94599494E-06 7.87953151E-10-4.66709395E-14 2
-3.80684034E+03-1.71514162E+01 3.46378742E+00 1.13302404E-02 4.01782107E-05 3
-6.44060622E-08 2.76922751E-11-1.73265523E+03 1.26490551E+01 4.44340075E+01 4
107-12-0
C3H5N ETHYL-CYANIDE (PROPIONITRILE) C2H5CN SIGMA=1 STATWT=1 IA=3.0049
IB=18.0447 Ir(CH3)=0.5117 ROSYM=3 [V(3)=1076 cm-1 REF=Ruscic & Burcat]
Nu=3148,3144,3094,3070,3059,2350,1534,1526,1501,1440,1366,1301,1127,1103,1021,
845,796,549,397,224 HF298=12.71 kcal HF0=16.00 kcal REF=Burcat G3B3 calc.
{HF298=12.1 kcal REF=Stul Westrum & Sinke 1969; HF298=12.3 kcal REF=NIST
Webbook} Max Lst Sq Error Cp @ 1300 K 0.57%.
C3H5N Propionit A 1/05C 3.H 5.N 1. 0.G 200.000 6000.000 B 55.07854 1
7.04418234E+00 1.53008159E-02-5.44095595E-06 8.72156064E-10-5.19455789E-14 2
3.05885503E+03-1.15133490E+01 3.62429314E+00 1.26256761E-02 2.47719570E-05 3
-3.99054512E-08 1.66077777E-11 4.60780029E+03 9.10669692E+00 6.39739347E+03 4
3156-70-5
C3H5NO2 1-Nitro-Propylene STATWT = 1 IA = 9.5524 IB = 30.9429 IC = 39.9889
Ir(NO2) = 5.96 ROSYM = 2 V(2) = 1.5 kcal Ir(CH3)= 0.5166 ROSYM = 3
V(3) = 8.8 kcal NU = 3091,3001,2954,2954,2888,1696,1629,1477,1457,1448,
1400,1354,1228,1081,1072,971,955,887,831,762.655,575,382,362,223.
HF298 = 2.387 kcal REF = Melius Database 1988 D85J Max Lst Sq Error Cp
@ 1300 K 0.67%
NITROPROPYLENE C T11/97C 3.H 5.N 1.O 2.G 200.000 6000.000 B 87.07824 1
1.16044034E+01 1.73925254E-02-6.55603780E-06 1.08945442E-09-6.64543040E-14 2
-4.17082639E+03-3.40158247E+01 3.65175571E+00 2.01896036E-02 3.27504513E-05 3
-5.72328212E-08 2.41049017E-11-9.72583112E+02 1.18667163E+01 1.20117818E+03 4
13021-02-8
C3H5NO2 Nitro-Cyclo-Propane STATWT = 1 SYMNO =2 IA = 10.5515 IB = 28.5698
IC = 32.4822 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 4.7 kcal/mole NU = 3103,3095,
3019(2),2934,1571,1443,1407,1373,1325,1202,1118,1110,1075,1042,936,921,880,854,
828,770,730,645,483,309,289. REF = Holtzclaw, Harris & Bush J Raman Spect 9,
(1980),257 + Mochel, Britt & Boggs J. Chem. Phys. 58,(1973),3221 HF298=5.027
kcal HF0=9.91 kcal REF=Burcat G3B3 calc {HF298= 4.2 kcal REF = Stein,
NIST 94} Max Lst Sq Error Cp @ 200 K 0.91%.
C3H5NO2 NitroCy A 2/05C 3.H 5.N 1.O 2.G 200.000 6000.000 B 87.07734 1
1.28563199E+01 1.60379798E-02-5.91815626E-06 9.70787117E-10-5.87172699E-14 2
-3.30190816E+03-4.34060874E+01 2.06484531E+00 2.06827764E-02 5.54675716E-05 3
-9.75079697E-08 4.31809897E-11 6.77006688E+02 1.78174435E+01 2.52967018E+03 4
6659-62-7
C3H5NO4 Glycidyl-Nitrate (OxyraneMethylNitrate) CH2(-O-)CHCH2ONO2 SIGMA=1
STATWT=1 IA=16.7388 IB=67.7040 IC=73.3472 Ir(NO2)=5.81 ROSYM=2 V(3)=480.
Ir(ONO2)=12.28 ROSYM=1 V(3)=700. Ir(-CH2ONO2)=7.72 ROSYM=1 V(3)=900. cm-1
REF=Wang calc. Nu=3194,3162,3134,3109,3092,1773,1557,1489,1467,1392,1340,1306,
1299,1184,1167,1154,1101,1027,982,948,877,854,800,755,639,620,459,381,332,247
HF298=-37.541+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.55%.
C3H5NO4 Glycidyl T04/13C 3.H 5.N 1.O 4.G 200.000 6000.000 B 119.07614 1
1.52917611E+01 1.78656697E-02-6.65948998E-06 1.09862360E-09-6.66839887E-14 2
-2.55514589E+04-4.64945393E+01 4.97195297E+00 2.37927168E-02 4.17924841E-05 3
-7.62740697E-08 3.32467963E-11-2.16653550E+04 1.21016636E+01-1.88912569E+04 4
55-63-0
C3H5N3O9 NG Nitroglycerine STATWT = 1 SYMNO = 2 IA = 113.023087
IB = 216.411718 IC = 260.003555 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 9.1 kcal)x3
NU = 3024,3014,2953,2941,2831,2142,3132,1537,1522,1363,1359,1329,1318,1303,1231,
1209,1160,1151,1145,1118,1093,1085,971,928,915,798,701,676,654,639,627,622,582,
478,470,463,409,379,348,317,312,276, 264,232,188,173,97.7,62,60,54.1,44.4
REF = BURCAT, JPCRD 29 (1999)63-130 HF298 =-66.7 kcal REF=Miroshnichenko et al
Bul Acad. Sci. USSR, Chem Sci. (1988),1778. HF298(liq)=-88.4+/-0.5 kcal
REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.59%
NITROGLICERINE T05/98C 3.H 5.N 3.O 9.G 200.000 6000.000 B 227.08752 1
3.24464077E+01 2.44149769E-02-9.67605267E-06 1.65298018E-09-1.02555476E-13 2
-4.65896112E+04-1.31431034E+02 5.70797625E+00 9.52017978E-02-7.18228583E-05 3
1.66304815E-08 3.01835927E-12-3.88975467E+04 7.78535957E+00-3.35645516E+04 4
15843-24-0
C3H5O PROPANAL RADICAL CH3CH2*CO SIGMA=1 STATWT=2 IA=4.5640 IB=14.4953
IC=18.0265 Ir(CH3)=0.51267 ROSYM=3 V(3)=272 cm-1 Ir(CO)=0.35506 ROSYM=2
V(3)=200 cm-1 Nu=3143,3133,3085,3063,3055,1928,1528,1523,1477,1435,1335,1281,
1095,1054,981,807,738,625,240 HF298=-32.83 kJ HF0=-19.86 kJ REF=Janoschek &
Rossi, Int JCK 36 (2004),661. {HF298 = -36.02 kJ REF=THERM; HF298=-46.86 kJ
REF=NIST 94; HF298=-31.7+/-3.4 kJ REF=Luo Compr. Handbook Chem Bond Ener. 2007
HF298=-35.4+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),
C3H5O CH3CH2*CO A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1
6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2
-7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3
-9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4
3122-07-4
C3H5O ACETONE RADICAL *CH2COCH3 SIGMA=1 STATWT=2 SYMNO=1. IA=7.7005 IB=9.3110
IC=16.4899 IR(CH3)=0.49327 ROSYM=3 V(3)=272 cm-1 Ir(CH2)=.28265 ROSYM=2
(V(3)=230 cm-1 est). NU=3283,3172,3166,3109,3051,1609,1508,1502,1482,1418,
1281,1076,1038,936,822,745,523,506,383 HF298=-33.34 kJ HF0=-20.62 kJ
REF=Janoschek Rossi Int JCK 36 (2004),661 {HF298=-3.36+/-0.5 KCAL REF=THERM}
MAX LST SQ ERROR Cp @ 6000 0.52%.
C3H5O CH3C(O)CH2 A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1
7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2
-7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3
-5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4
38139-76-3
C3H5O *CH2-CH(-O-)CH2 PROPYLENE OXIDE RADICAL SIGMA=1 STATWT=2 IA=4.3360
IB=12.1010 IC=13.3195 Ir=0.2828 ROSYM=2 [V(3)=272 cm-1 est] Nu=3289,3184,
3174,3138,3088,1544,1491,1414,1260,1194,1167,1152,1085,1001,907,832,735,533,411,
364 HF298=104.069 kJ HF0=118.072 kJ REF=Burcat G3B3 calc { HF298=110.33 KJ
REF=THERM} Max Lst Sq Error Cp @ 200 K 0.64%.
C3H5O *CH2C2H3O A11/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1
8.15052559E+00 1.42542561E-02-5.05387276E-06 8.08732845E-10-4.81184188E-14 2
8.72987262E+03-1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05 3
-7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04 4
24446-96-6
C3H5O2 Propanoic acid Radical C2H5C(O)O* SIGMA=1 STATWT=2 IA=7.6222
IB=21.6316 IC=28.1975 Ir(CH3)=0.51739 ROSYM=3 V(3)=272.cm-1 Ir(C2H5)=3.2989
ROSYM=1 V(3)=272. cm-1 Nu=3142.5(2),3089,3070,3055,1601,1531,1526,1485,1444,
1361,1292,1178,1117,1083,1008,847,809,592,526,471,227 HF298=-213.175 kJ
C3H5O2 Propionic T11/07C 3.H 5.O 2. 0.G 200.000 6000.000 B 73.07060 1
8.63288196E+00 1.64318971E-02-5.93526186E-06 9.57617390E-10-5.72283146E-14 2
-2.97573777E+04-1.51353542E+01 6.05315006E+00-3.13867192E-03 7.48042847E-05 3
-9.48951157E-08 3.72062591E-11-2.77950577E+04 4.52063736E+00-2.56388891E+04 4
54668-31-4
C3H5O2 CH3-O-C(O)-CH2* Methylacetate-3yl radical SIGMA=1 STATWT=2
Ia=7.8621 IB=19.1297 Ic=26.4629 Ir(CH3-O)=0.5213 ROSYM=3 V(3)=272.
cm-1 Ir(CH2*-C)=0.2884 ROSYM=2 V(3)=2000 cm-1 Nu=3317,320,3178,3141,
3070,1716,1525,1512,1497,1471,1298,1222,1185,1090,1015,862,744,657,613,
421,331,286 HF298=-221.64 kJ REF=Burcat G3B3 } Max Lst Sq Error Cp @
8000 K 0.50 %.
C3H5O2 MeAcetatRadT10/07C 3.H 5.O 2. 0.G 200.000 6000.000 B 73.07060 1
1.02649450E+01 1.48203457E-02-5.31197051E-06 8.56531776E-10-5.12421924E-14 2
-3.12340796E+04-2.66045572E+01 3.51220985E+00 1.85582748E-02 2.64110567E-05 3
-4.93050675E-08 2.14021359E-11-2.86749272E+04 1.17994305E+01-2.66568964E+04 4
115-07-1
C3H6 PROPYLENE STATWT=1 SIGMA=1 IA=1.8133 IB=9.0187 IC=10.317 IR=0.3945
ROSYM=3 V3=698.46 cm-1 NU=3091,3022,2991,2973,2932,1653,1459,1414,1378,1298,
1178,935,919,428,2953,1443,1045,990,912,575 REF=CHAO & ZWOLINSKI JPCRD 4,(1975)
251 HF298=4.88 kcal HF0=8.4 kcal REF=TRC(API #44),1988 {HF298=20.265+/-0.32
kJ REF=ATcT C 2011} MAX LST SQR ERROR Cp @ 6000 K 0.60 %.
C3H6 propylene g 2/00C 3.H 6. 0. 0.G 200.000 6000.000 B 42.07974 1
6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2
-7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3
-6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4
75-19-4
C3H6 CYCLOPROPANE STATWT=1 SIGMA=6 IA=IB=4.1766 IC=6.6358 NU=3038,1479,
1188,1126,1070,3102,854,3024(2),1438(2),1029(2),867(2),3082(2),1188(2),739(2)
REF=SHIMANOUCHI HF298=53.3 KJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15 (1986),
437. {HF298=53.415+/-0.54 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 200 K
***1.55%*** @ 6000 K 0.59%
C3H6 cyclo- g 1/00C 3.H 6. 0. 0.G 200.000 6000.000 B 42.07974 1
6.21663437E+00 1.65393591E-02-5.90075838E-06 9.48095199E-10-5.65661522E-14 2
2.95937491E+03-1.36041009E+01 2.83278674E+00-5.21028618E-03 9.29583210E-05 3
-1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03 4
89167-79-3
C3H6N2O2 n-Nitro-Azetidine SYMNO = 2 STATWT = 1 IA = 17.7086 IB = 36.1404
IC = 47.502 Ir(NO2) = 5.96 ROSYM =2 V(2)=12.5 kcal NU =2982,2973,
2964,2925,2914,2911,1641,1507,1481,1464,1431,1318,1284,1263,1214,1188,1182,1148,
1131,1113,946,902,900,827,822,806,722,593,475,247,241.7,136.7 HF298= 27.28 kcal
REF = Melius Database 1988 D90A Max Lst Sq Error Cp @ 200 K 0.78%
N-NITRO-AZETIDIN T11/97C 3.H 6.N 2.O 2.G 200.000 6000.000 B 102.09292 1
1.28386051E+01 2.27540814E-02-8.59766661E-06 1.42856214E-09-8.70663456E-14 2
7.35548462E+03-4.36199680E+01 4.36363512E+00 7.73075634E-03 9.68585080E-05 3
-1.36307741E-07 5.56913572E-11 1.14684500E+04 9.18578377E+00 1.37257378E+04 4
6125-21-9
C3H6N2O4 1,3-DiNitroPropane O2N-(CH2)3-NO2 SIGMA=2 STATWT=1 IA=18.7057
IB=119.5001 IC=125.4863 [Ir(NO2)=5.97 ROSYM=2 V(3)=270. cm-1]x2 Nu=3164,
3150,3139,3096(2),3087,1675.3(2),1490,1486,1481,1437,1431,1400,1369,1327,1316,
1262,1221,1118,1112,1016,941,893,888,801,709,632,592,583,553,478.5,321,255,201,
127,58.68,[32.49,21.93 int.rot] REF=Burcat B3LYP/6-31G(d) HF298=-33.7 kcal
REF=NIST 94 {HF298=-19.0 kcal HF298(liq)=-207.+/-0.8 kJ REF=Lebedeva Rayadenko
Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @ 6000 K 0.59%
C3H6N2O4 1,3-DNP T10/15C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1
1.59715796E+01 2.37236633E-02-8.80614081E-06 1.44898019E-09-8.77970212E-14 2
-2.43484394E+04-5.18778173E+01 6.81227817E+00 1.24294514E-02 8.69062051E-05 3
-1.24692461E-07 5.07948113E-11-2.00873089E+04 4.15692903E+00-1.69584016E+04 4
601-76-3
C3H6N2O4 1,1-Dinitropropane C2H5CH(NO2)2 SIGMA=1 STATWT=1 IA=39.8209
IB=54.3284 IC=78.4356 Ir(CH3)=0.51666 ROSYM=3 V(3)=1200. cm-1 [Ir(NO2)=5.96
ROSYM=2 V(3)=580. cm-1]x2 Nu=3165,3145,3140,3123,3092,3063,1696,1683,1534,
1529,1506,1452,1443,1393,1387,1340,1307,1282.5,1174,1123,1054,972.5,918,901,837,
807,713,682,574,474,436,357,296,210,197,181,[90.2,62.5,24.83 int. rot.]

REF=Burcat B3LYP/6-31G(d) HF298=-25.0 kcal REF=NIST 94 {HF298=-19.0 kcal
REF=Indian J. Eng. Material Sci 13(6),2006,542} HF298(liq)=-163+/-1 kJ
REF=Lebedeva Rayadenko Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @
1300 K 0.57%
C3H6(NO2)2 1,1 d T10/15C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1
1.67931936E+01 2.24012611E-02-8.29507862E-06 1.36246183E-09-8.24468084E-14 2
-1.99616830E+04-5.66313242E+01 5.93907217E+00 3.15608322E-02 2.94413389E-05 3
-6.16964067E-08 2.69345546E-11-1.59048361E+04 4.58388338E+00-1.25804166E+04 4
595-49-3
C3H6N2O4 DiMethyl-DiNitro-Methan (CH3)2C(NO2)2 SIGMA=2 STATWT=1 IA=36.6249
[Ir(NO2)=5.97 ROSYM=2 V(3)=1200. cm-1]x2 Nu=3187(2),3164,3159,3086,3082,1690,
1678,1530,1519,1503(2),1465,1430,1415,1389,1276,1222,1198,1037,972,959,860,855,
756,729,659,555,476,429,350,339,297,268 REF=Burcat B3LYP/6-31G(d) HF298=-19.0
+/-5.1 kcal REF=Keshavarz et al Indian J. Eng. Mater. Sci 13,(2006),542 Max
C3H6N2O4 DiMeth T 9/14C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1
1.72887169E+01 2.13680315E-02-7.88958718E-06 1.29329196E-09-7.81515455E-14 2
-1.69924466E+04-5.94341399E+01 5.49698949E+00 3.62991887E-02 1.95282030E-05 3
-5.47952327E-08 2.54531532E-11-1.28896910E+04 5.69352393E+00-9.56111665E+03 4
N/A
C3H6N5O4 RDX Radical (less NO2 group) SIGMA=2 STATWT=2 IA=62.0163 IB=102.2805
IC=130.0660 [Ir(NO2)=5.97 ROSYM=2 V(3)=220. cm-1]x2 Nu=2962.2957,2050,2917(2),
2904,2010,1993,1532,1513,1405,1349,1327,1313,1296,1251,1190,1163,1131,1058,1040,
998,977,942,935,903,849,793,786,682,678,674,639,557,545,460,451,379,354,306,290,
248,221,150,78,56,41,31 HF298=57.27+/-12 kcal REF=Burcat MOPAC 2000 {No Value
in NIST 94}. Max Lst Sq Error Cp @ 1300 K 0.53%.
C3H6N5O4 RDX Rad T 3/13C 3.H 6.N 5.O 4.G 200.000 6000.000 F 176.11104 1
2.34901327E+01 2.56177748E-02-9.62243996E-06 1.59554768E-09-9.71903571E-14 2
1.86668878E+04-9.00308661E+01 3.47206081E+00 6.01465436E-02 9.22296395E-06 3
-6.50463343E-08 3.31885908E-11 2.51420882E+04 1.81901206E+01 2.88192185E+04 4
N/A
C3H6N5O4 RDX Radical linear (Less NO2 group open ring) *CHN(NO2)CH2N(NO2)CH2-NH*
SIGMA=1 STATWT=2 IA=61.8974 IB=124.3751 IC=161.3676 [Ir(NO2)=5.97 ROSYM=2
V(3)=220. cm-1 est]x2 Nu=3387,3190,3139,3129,3094,3020,1888,1681,1673,1487,
1447,1440,1418,1381,1359,1326.5(2),1252,1178,1106,1040,985,945,888.5,873,856,
840,801,767.5,654,649,531.5,456,436,425,407,366,346,277,243,195,138,112.6,101,
93.3,66.3 REF=Burcat B3LYP/6-31G(d) HF298=68.86+/-12 kcal REF=Burcat MOPAC
2000 PM3 Max Lst Sq Error Cp @ 1300 K 0.51%.
C3H6N5O4 RDX Lin T 3/13C 3.H 6.N 5.O 4.G 200.000 6000.000 D 176.11104 1
2.37254821E+01 2.48883497E-02-9.24055633E-06 1.52107595E-09-9.22022341E-14 2
2.46838172E+04-8.67651577E+01 6.72820182E+00 5.17246937E-02 1.31604695E-05 3
-6.03096267E-08 2.94984108E-11 3.03354699E+04 5.82361861E+00 3.46514996E+04 4
121-82-4
C3H6N6O6 RDX 1,3,5-Triazine Solid Cp 290-345 REF= Engineering Design Hanbook
Military Pirotechnics Series Part One AMCP 706-185 (1967) S298=62.1 cal
REF=Dorofeeva est HF298(solid)=18.9 Kcal REF=Krien, Licht, Zierath,
Thermochim. Acta,6,(1973),465-472. {HF298=62. kJ REF=Agrawal High Energy Mater-
ials Wiley VCH 2010} Max Lst Sq Error Cp @ 293 K 0.22 %
RDX Solid 293-47 T12/08C 3.H 6.N 6.O 6.S 293.000 478.500 F 222.11658 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.26955822E+02 2.10620186E+00-6.38009038E-03 3
8.94180990E-06-4.63001831E-09 2.44460154E+04 9.10132586E+02 9.51079498E+03 4
121-82-4
C3H6N6O6 RDX 1,3,5-Triazine STATWT = 1 SYMNO = 6 IA = 137.8906
IB = 137.8906 IC = 245.5315 (Ir(NO2) = 5.97 ROSYM = 2 V(2)= 16.7 kcal)x3
NU = 2770,2767(2),2688,2684(2),1337,1332(2),1295(2),1280,1218(2),1207,1181,1180,
1104(2),1097,1081,1042,1027,1012(2),907(2),818,807,806,762,702(2),638,590,583,
581,554(2),528,501(2),320,307, 303,302,273,266(2),154,152,91.3,90.2,79.03
REF = Wu & Fried J Chem Phys 101,(1997),8675 HF298= 45.89 kcal
REF =Pepekin et al, Bull Acad Sci USSR Chem Sci (1974),1707 Max Lst Sq Error
Cp @ 6000 K 0.54%
RDX 135 Triazine T 6/98C 3.H 6.N 6.O 6.G 200.000 6000.000 B 222.11748 1
3.27884812E+01 2.84393334E-02-1.11821531E-05 1.88280824E-09-1.15260232E-13 2
9.54327013E+03-1.42802148E+02 1.46580269E+00 1.05297168E-01-5.23365036E-05 3
-2.70780427E-08 2.44647856E-11 1.84793520E+04 2.07951964E+01 2.30921606E+04 4
107-18-6
C3H6O 2-Propen-1-ol CH2=CHCH2OH SIGMA=1 STATWT=1 IA=2.9862 IB=19.6207
IC=20.4808 Ir(OH)=0.1416 ROSYM=1 V(3)=1213. cm-1 Ir(-CH2OH)=2.1389 ROSYM=1
V(3)=~3200. cm-1 Nu=3749,3238,3169,3156,3009,2968,1740,1540,1493,1444,1325,
1286,1249,1170,1073,1038,977,951,923,653,448,331 HF298=-29.552+/-2 kcal
REF=Elke Goos G3B3 {HF298=-123.6+/-1.5 kJ REF=Cox & Pilcher 1970} Max Lst Sq
Error Cp @ 6000 K 0.57%
C3H5OH Propenol T06/10C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2
-1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3
-6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4
3965-44-4
C3H6O 1-Propen-1-ol CH3CH=CHOH SIGMA=1 STATWT=1 IA=1.9972 IB=21.5388
IC=23.0164 Nu=3796,3175,3150,3103,3069,3026,1785,1532,1510,1450,1389,1366,1239,
1170,1120,1075,961,936,806,539,307,293,216.160 HF298=-34.886+/-2. kcal
REF=Burcat G3B3 {HF298=35.8+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033}
C3H6O Propen-1-ol T 4/15C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
8.11285474E+00 1.71952419E-02-6.06427393E-06 9.67014746E-10-5.73968013E-14 2
-2.14419954E+04-1.72623867E+01 5.11393563E+00 4.69115954E-03 5.42574797E-05 3
-7.29774751E-08 2.90683409E-11-1.96373114E+04 3.16334698E+00-1.75552166E+04 4
29456-84-8
C3H6O 1-Propen-2-ol CH3C(OH)=CH2 SIGMA=1 STATWT=1 IA=8.4201 IB=9.2595
IC=17.1543 Nu=3769,3280,3194,3150,3072,3026,1770,1522,1509,1463,1438,1350,1251,
1087,1035,986,859,834,744,498,468,409,217,175 HF298=-39.0+/-2. kcal REF=Burcat
G3B3 {HF298=-40.6+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq
Error Cp @ 6000 K 0.50%
C3H6O Propen-2-ol T 4/15C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
8.41534567E+00 1.68368445E-02-5.91501333E-06 9.40732955E-10-5.57335011E-14 2
-2.35762808E+04-1.92299737E+01 3.15576596E+00 1.78268327E-02 2.57560966E-05 3
-4.67599827E-08 2.02434637E-11-2.15033924E+04 1.11018119E+01-1.96254500E+04 4
16545-68-9
C3H6O CYCLOPROPANOL C3H5-OH SIGMA=2 STATWT=1 IA=5.0221 IB=12.2088 IC=14.1629
Ir=0.141315 ROSYM=1 V(3)=1854. cm-1 est according to Bozzelli JPC A 108,(2004)
,8353 Nu=3728,3242,3226,3156,3146,3110,1530,1479,1437,1315,1239,1206,1200,1134,
1077,1059,994,935,842,822,763,409,403 HF298=-101.5 kJ HF0=-81.907 kJ
REF=Burcat G3B3 calc {HF298=-114.3 KJ REF=NIST 94} Max Lst Sq Error Cp @ 200
K ** 1.00%** @ 6000 K 0.5%
C3H6O CyC3H5-OH A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
8.95739587E+00 1.60217198E-02-5.65131014E-06 9.01550505E-10-5.35370086E-14 2
-1.65852904E+04-2.45939234E+01 2.12818440E+00 8.44261433E-03 6.99012101E-05 3
-1.04542243E-07 4.42460530E-11-1.36496693E+04 1.64564771E+01-1.22080363E+04 4
123-38-6
C3H6O PROPIONALDEHYDE CH3CH2CHO SIGMA=1 STATWT=1 IA=3.2235 IB=19.6377
IC=20.3885 Ir(CH3)=0.5078 calc ROSYM=3 V(3)=1150. cm-1 estm Nu=3132,3126,
3108,3055,3028,2878,1839,1535,1530,1494,1447,1437,1343,1288,1166,1141,1019,926,
881,763,507,326,213 HF298=-44.253+/-2 kcal REF=Burcat G3B3 {HF298=-45.90 kcal
REF=Stull Westrum & Sinke 1969; HF298=-45.1+/-0.18 kcal REF=Wiberg et al JACS
113,(1991),3447} Max Lst Sq Error Cp @ 6000 K 0.58%
C3H6O Propionald T05/10C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2
-2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3
-6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4
67-64-1
C3H6O(L) Acetone From Barin's Tables 1987 HF298=-247.46+/-0.37 kJ REF=Ruscic
ATcT D 2013 {HF298=-249.4+/-0.63 kJ REF=Wiberg et al JACS 113,(1991),3447;
HF298=-248.111 kJ REF=Barin 1987} Max Lst Sq Error Cp @ 300 K 0.0003%.
C3H6O(L) Acetone B 5/16C 3.H 6.O 1. 0.L 298.150 328.900 C 58.07914 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.51065502E+01-4.50217424E-04 7.17777834E-07 3
0.00000000E+00 0.00000000E+00-3.42527759E+04-6.18645749E+01-2.97624274E+04 4
67-64-1
C3H6O ACETONE (CH3-CO-CH3) STATWT=1 SIGMA=2 IAIBIC=1390.63E-117 (Ir=0.4888
ROSYM=3 V3=272 cm-1)x2 NU=3019(2),2972,2963,2937(2),1731,1454,1435,1426,1410,
1364(2),1216,1091,1066,891,877,777,530,484,385 REF=CHAO et. al., JPCRD 15,
(1986),1369 HF298=-214.814+/-0.26 kJ REF=ATcT A {HF298=-216.07+/-0.36 kJ
REF=ATcT C 2011; HF298=-51.9 KCAL REF=CHAO & ZWOLINSKI JPCRD 5 (1976),319.}
Max Lst Sq Error Cp @ 6000 0.6%
C3H6O Acetone ATcT AC 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2
-2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3
-8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4
75-56-9
C3H6O PROPYLENEOXIDE Methyl-OXYRANE STATWT=1. SIGMA=1. IA=4.657 IB=12.561
IC=14.103 IR=.53 ROSYM=3 V3=895 cm-1 NU=3065(2),3006,2975,2929,2846,1500,
1456(2),1406,1368,1263,1166,1142,1132,1102,1023,950,896,828,745,416,371
REF=SWALEN & HERSHBACH JCP 27,(1957),100 HF298=-92.76 KJ. REF=Stull, Westrum &
Sinke (1969) MAX LST SQ ERROR CP @ 200 K 0.69 %
C3H6O Me-Oxyrane A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
8.01491079E+00 1.73919953E-02-6.26027968E-06 1.01188256E-09-6.06239111E-14 2
-1.51980838E+04-1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05 3
-8.60387185E-08 3.51371393E-11-1.28446646E+04 1.04244994E+01-1.11564001E+04 4
503-30-0
C3H6O TRIMETHYLENE OXIDE (CYCLO),OXETANE SIGMA=2 STATWT=1 IA=6.9562
IB=7.1539 IC=12.5119 Nu=3146,3094,3070.6(2),3039,3028,1577,1546,1521,1399,
1323,1277,1247,1207,1171,1157,1056,1048,952,935,848,816,775,64.8 HF298=-81.086
kJ HF0=-61.49 kJ REF=Burcat G3B3 calc. {HF298=-19.25+/-2 kcal REF=NIST94;
HF298=-80.50 kJ REF=Dorofeeva et al Thermochim. Acta 194,(1992),9-46} Max Lst
Sq Error Cp @ 200 K *1.3%.
C3H6O OXETANE A11/04C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
6.80716906E+00 1.88824545E-02-6.79082475E-06 1.09713919E-09-6.57154952E-14 2
-1.36547629E+04-1.35382154E+01 5.15283752E+00-1.86401716E-02 1.29980652E-04 3
-1.58629974E-07 6.20668783E-11-1.13243512E+04 4.73561224E+00-9.75233898E+03 4
59123-15-8
C3H6O VINYL METHYL ETHER C2H3-O-CH3 SIGMA=1 STATWT=1 IA=2.1255 IB=18.6559
IC=20.1587 Ir(CH3)=0.50297 ROSYM=3 [V(3)=11 kJ REF=East & Radom JCP 106,
(1997),6655] Ir(CH3O-)=2.08244 ROSYM=1 V(3)=411. cm-1 estim, NU=3379,3192,
3155,3142,3075,3018,1739,1532,1521,1508,1448,1359,1275,1186,1175,1120,984,893,
834,709,526,316 HF298=-100.378+/-4. kJ HF0=-82.54 kJ REF=Burcat G3B3 calc.
{HF298=-108.+/-8.4 KJ REF=NIST94} Max Lst Sq Error Cp @ 6000 K 0.53%
C3H6O C2H3-O-CH3 A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1
7.36862196E+00 1.70579663E-02-6.02453419E-06 9.59230784E-10-5.68713111E-14 2
-1.56713547E+04-1.12908314E+01 5.33258600E+00 1.55080791E-03 5.77039781E-05 3
-7.46373993E-08 2.93544408E-11-1.41076819E+04 4.26255762E+00-1.20726710E+04 4
79-09-4
C3H6O2 Propanoic acid C2H5COOH SIGMA=1 STATWT=1 IA=9.4471 IB=21.5963
IC=27.4313 Ir(CH3)=0.51739 ROSYM=3 V(3)=272. cm-1 Ir(C2H5)=3.2989 ROSYM=1
V(3)=272 cm-1 Nu=3687,3150,3131,3126,3962(2),1851,1538,1529,1505,1442,1389,
1353,1294,1221,11091073,1000,827,813,731,624,561,437,250 HF298=-450.868 kJ
REF=Burcat G3B3 calc HF298(liq)=-510.8+/-0.1 kJ REF=Lebedeva RJPC 38,(1964),
C3H6O2 C2H5COOH T11/07C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1
8.61036813E+00 1.87894582E-02-6.70711294E-06 1.07428300E-09-6.38870386E-14 2
-5.84807549E+04-1.63110488E+01 5.51515351E+00-1.02654246E-05 7.54897239E-05 3
-9.81744541E-08 3.88829515E-11-5.63618075E+04 6.11744431E+00-5.42266279E+04 4
79-20-9
C3H6O2 Methylacetate ester CH3-O-C(O)-CH3 SIGMA=1 STATWT=1 IA=8.2712
IB=20.2323 IC=27.4534 Ir(CH3-O)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(CH3-C)=.5086
ROSYM=3 V(3)=411. cm-1 Nu=3184,3180,3148,3134,3073(2),1837,1526,1514,1506,
1502,1494,1423,1290,1220,1186,1087,1077,996,865,645,605,422,283,182
HF298=-415.17 kJ REF=Burcat G3B3 {HF298=-410.0 kJ REF=Hall & Baldt JACS 93,
(1971),140. HF298=-105.86 kcal REF=Stull Westrum & Sinke 1969;
HF298(liq)=-445.89 kJ REF=Hall & Baldt JACS 93,(1971),140} Max Lst Sq Error
Cp @ 6000 K 0.57%
C3H6O2 Methyl ac T10/07C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1
8.38776809E+00 1.90836514E-02-6.82197320E-06 1.09765423E-09-6.55561842E-14 2
-5.40805971E+04-1.64156253E+01 7.18744749E+00-6.29221513E-03 8.17059377E-05 3
-9.82940778E-08 3.73744521E-11-5.23417155E+04-3.24161798E+00-4.99331833E+04 4
109-94-4
C3H6O2 EthylFormate ester HC(O)-O-C2H5 SYGMA=1 STATWT=1 IA=4.5665 IB=32.8433
IC=33.9592 Ir(CH3)=0.5216 ROSYM=3 V(3)=1126 cm-1 Ir(HC(O)O-)=3.5178 ROSYM=1
V(3)=272. cm-1 Nu=3144,3132,3113,3059,3046,2966,1872,1543,1524,1516,1453,1440,
1414,1345,1242,1141,1131,1056,1038,927,811,628,408384,233 HF298=-90.15 kcal
REF=Burcat G3B3 calc. {HF298=-96.8 kcal REF=Osmont et al IJCK 39,(2007),481;
HF298=-95.2 kcal REF=Hine, Klueppel JACS 96,(1974),2924; HF298=-361.7 kJ
REF=NIST Webbook 2008} HF298(liq.)=-394.2 +/0.8 kJ REF=Frolov Petrov J Appl
Chem. USSR, 74,(1991).2361 Max Lst Sq Error Cp @ 6000 K 0.58%.
C3H6O2 EthylForm T03/08C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1
8.65736746E+00 1.90386888E-02-6.86671205E-06 1.10734809E-09-6.61562843E-14 2
-4.96314922E+04-1.70491120E+01 5.59040899E+00 2.42724317E-03 6.61618398E-05 3
-8.61263826E-08 3.38174267E-11-4.75699454E+04 4.84087081E+00-4.53649824E+04 4
556-52-5
C3H6O2 Glycidol (OxyraneMethanol) Cy(C2H2O)-CH2OH SIGMA=1 STATWT=1 IA=5.817
IB=26.2427 IC=28.7695 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Ir(CH2OH)=0.53
ROSYM=1 V(3)=895. cm-1 Nu=3761,3193,3132,3107,3028,2996,1561,1549,1498,1432,
1299,1271,1243,1183,1162,1153,1105,1082,996,919,883,826,478,392,259
HF298=-57.259+/-2. kcal REF=Elke Goos G3B3 {HF298=-58.965+/-2. kcal
REF=Burcat G3B3; HF298=-55.9 kcal REF=Vasiliu et al JPC C 115,(2011),15686}
Max Lst Sq Error Cp @ 0.66%
C3H6O2 Glycidol EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1
1.03094493E+01 1.72095929E-02-6.11612099E-06 9.80636991E-10-5.84379268E-14 2
-3.36703047E+04-2.78187504E+01 3.21008917E+00 1.25973594E-02 5.89962103E-05 3
-9.09895491E-08 3.85110105E-11-3.06902814E+04 1.42923264E+01-2.88136831E+04 4
116-09-6
C3H6O2 Hydroacetone CH3-C(=O)-CH2OH SIGMA=1 STATWT=1 IA=9.945 IB=21.1249
IC=29.4663 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Ir(CH3)=0.5213 ROSYM=3
V(3)=272. cm-1 Ir(-CH2OH)=0.53 ROSYM=1 V(3)=895 cm-1 Nu=3753,3171,3115,
3007,3057,3038,1819,1500,1492,1483,1413,1407,1376,1249,1209,1100,1066,1000.5,
855,764,531,494,452,325,259 HF298=-85.583+/-2. kcal REF=Elke Goos G3B3
C3H6O2 Hydroace EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1
1.10374327E+01 1.69177041E-02-5.98872959E-06 9.57507054E-10-5.69424407E-14 2
-4.79270048E+04-2.88076231E+01 3.52624872E+00 2.66034923E-02 1.15090267E-05 3
-3.53751170E-08 1.66033210E-11-4.53401970E+04 1.25889401E+01-4.30667919E+04 4
50-21-5 or 598-82-3
C3H6O3 Lactic Acid 2-Hydroxypropanoic acid CH3CH(OH)C(O)-OH SIGMA=1 STATWT=1
IA=16.3655 IB=24.1897 IC=39.1897 Ir(-COOH)=3.9249 ROSYM=1 V(3)=790. cm-1
Ir(CH3)=0.5067 ROSYM=3 V(3)=1088. cm-1 Ir(C(O)-OH)=0.9298 ROSYM=1
V(3)=33740. cm-1 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Internal rotation from
Allendorf-Melius Database Nu=3749,3691,3165,3148,3075,2954,1855,1528,1516,1448,
1422,1385,1343,1299,1175,1172,1104,1056,939,818,732,629,538,508,413,350
HF298=-145.86 kcal REF=Burcat G3B3 calc {HF298=-147.0+/-1.37 kcal REF=Allendorf
Melius, BAC/MP4 calcc. Sandia Database 2008} HF298(solid)=-676.1 kJ REF=NIST
Webbook 2005 based on 1911 data. Max Lst Sq Error Cp @ 6000 K 0.48%.
C3H6O3 Lactic AcidT11/08C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1
1.24125603E+01 1.74731273E-02-6.21434722E-06 9.94099580E-10-5.90618627E-14 2
-7.88551818E+04-3.54395947E+01 1.43132102E+00 3.88552238E-02-1.81078659E-06 3
-3.07629477E-08 1.68935675E-11-7.54841084E+04 2.31797670E+01-7.33991829E+04 4
110-88-3
C3H6O3 1,3,5-Cy Trioxane (CH2O)3 SIGMA=3 STATWT=1 IA=15.9752 IB=15.9816
IC=28.7895 Nu=3169,3164.7(2),2964,2944(2),1548,1530(2),1467(2),1414,1341.7(2),
1261,1251,1199.5(2),1092(2),991,964(2),962,759,530.5(2),457,293.5,290.8
HF298=-113.779+/-2 kcal REF=Burcat G3B3 {HF298=-465.76+/-0.50 REF=Mansson et
al Acta Chem Scand 23,(1969),56; HF298=110. kcal REF=Chemkin database 2000}
C3H6O3 Trioxane T10/10C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1
9.92478422E+00 2.18093198E-02-7.93042731E-06 1.29091522E-09-7.77324725E-14 2
-6.25507483E+04-3.12305136E+01 3.55243730E+00 1.70629316E-03 9.91146863E-05 3
-1.31998807E-07 5.26422498E-11-5.90301584E+04 1.06184813E+01-5.72554890E+04 4
616-38-6
C3H6O3 DiMethylCarbonate (CH3)2CO3 SIGMA=2 STATWT=1 IA=8.1146 IB=35.6497
IC=42.7026 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1600. cm-1]x2 Nu=3183.6(2),
3150.2(2),3075.5(2),1834,1527.1(2),1514.2(2),1510,1488,1336,1243,1216,1192,1187,
1159,1015,937,785,697,518,350.5,237,203,137.5,[118,117 int rot] HF298=-138.273
+/-2. kcal REF=Burcat G3B3 {HF298=-139.0 kcal REF=Lias Liebman Levin JPCRD 17
(1988) Supplement 1} Max Lst Sq Error Cp @ 6000 K 0.52%.
C3H6O3 DiMeCarbonaT 3/15C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1
1.20186420E+01 1.86650055E-02-6.70861925E-06 1.08366003E-09-6.49074848E-14 2
-7.50796494E+04-3.73903018E+01 5.64226398E+00 1.02631349E-02 6.21635963E-05 3
-8.95524230E-08 3.64772086E-11-7.21091437E+04 1.69841849E+00-6.95812780E+04 4
287-27-4
C3H6S THIETANE CY-C3H6S SIGMA=2 STATWT=1 A0=0.148 B0=0.222 C0=0.337
REF= C.J.Nielsen Acta Chem. Scan. A 31,(1977), 31. NU=2994(2),2972,2950,2946,
2903,1470,1454,1452,1281,1229,1224,1183,1165,1011,986,974,933,845,823,700,677,
529,114 REF=Shaw et.al. JPC 92,(1988), 6528 T0(STATWT)=3063(2) REF=Yu & Bauer
HF298=15.588 kcal REF=Burcat G3B3 {HF298=14.48 kcal REF=Pedley & Naylor 1986
REF=Ching-Len Yu & S.H.Bauer Private Comm; REF=Dorofeeva & Gurvich JPCRD 24,
(1995),1351} Max Lst Sq. Error Cp @ 200 K ***1.10%*** @ 6000 K 0.78%.
C3H6S THIETHANE T11/08C 3.H 6.S 1. 0.G 200.000 6000.000 B 74.14574 1
7.06947595E+00 2.05301871E-02-7.76217807E-06 1.28977841E-09-7.85711593E-14 2
3.91643409E+03-1.43261415E+01 2.75359287E+00 5.34069409E-03 7.31892998E-05 3
-1.02496211E-07 4.22613161E-11 6.32175754E+03 1.42110346E+01 7.84414139E+03 4
505-23-7
1,3-C3H6S2 cyclo 1,3-Dithiolane SIGMA=2 STATWT=1 IA=16.0213 IB=28.4144
IC=41.4931 Nu=3150,3141,3126,3094,3082,3077,1515,1506,1495.5,1335,1302,1234,
1182,1136,1111,993,981,893,883,722,695,682,674,466,403,260,18 HF298=139.172+/-8
kJ REF=Burcat G3B3 {HF298=10.0 kJ estimate REF=Dorofeeva & Gurvich JPCRD 24,
1,3-C3H6S2 cy di T05/12C 3.H 6.S 2. 0.G 200.000 6000.000 C 106.21174 1
1.07556321E+01 1.78917108E-02-6.40134592E-06 1.03070607E-09-6.15927792E-14 2
1.17133721E+04-2.97977742E+01 2.10564813E+00 2.25357556E-02 3.88559037E-05 3
-7.27360145E-08 3.24538173E-11 1.48941818E+04 1.91415826E+01 1.67384960E+04 4
2143-61-5
C3H7 n-Propyl Rad CH3CH2CH2* SIGMA=1 STATWT=2 IA=2.5613 IB=9.4162 IC=10.8387
Ir(CH3)=0.4784 ROSYM=3 [V(3)=1253.9 cm-1 REF W. TSANG] Ir(CH2*)=0.278 ROSYM=2
V(3)=0 NU=3258,3161,3119,3112,3047,3033,2938,1536,1528,1500,1490,1436,1379,
1284,1187,1093,1064,930,890,761,465,367 HF298=101.32+/-1. kJ HF0=119.149 kJ
REF=Ruscic G3B3 calc. {HF298= 100.5 KJ REF= WING TSANG JACS 107,(1985},2872}
Max Lst Sq Error Cp @6000 K 0.55%
C3H7 n-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 B 43.08768 1
6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2
8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3
-6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4
2025-55=0
C3H7 ISO-Propyl Rad CH3-CH*-CH3 SIGMA=2 STATWT=2 IA=2.2406 IB=10.1496
IC=11.3383 (Ir(CH3)=0.4745 ROSYM=3 V(3)=0)x2 Nu=3180,3103(2),3043(2),2959,
2953,1522,1510.5(2),1500,1443,1436,1388,1193,1158,1049,955,949,890,413,361
HF298=90.19+/-2 kJ HF0=108.237 kJ REF=Ruscic G3B3 calc {HF298= 93.3 KJ.
REF= WING TSANG JACS 107,(1985),2872} Max Lst Sq Error Cp @ 6000 K 0.62%
C3H7 i-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 B 43.08768 1
5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2
7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3
-9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4
107-08-4
C3H7I 1-IODOPROPANE SIGMA=1 IA=3.3542 IB=66.3574 IC=68.1486
Ir(C2H5)=6.27 V3= 698.5 cm-1 ROSYM=1 Ir(CH3)=0.5292 ROSYM=3 V(3)=698.5 cm-1
REF=Burcat B3LYP/6-311G* NU=2998,2963,2962(2),2904,2880,2868,1460,1456(2),
1433,1380,1344,1279,1195,1167,1075,1036,1012,880,816,764,503,390,263,189
REF=SHIMANOUCHI JPCRD 9 (1980) 1221 HF0=-10.2+/-2. kJ REF= BRAND & al.
Chem Phys 76 (1983),114 Max Lst Sq Error Cp @ 6000 K 0.59 %.
C3H7I 1-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 B 169.99215 1
9.64323138E+00 1.90458466E-02-6.92574277E-06 1.12516199E-09-6.75990110E-14 2
-8.13891826E+03-1.97058975E+01 5.59384742E+00 1.18914009E-02 4.04775197E-05 3
-5.87764070E-08 2.36345372E-11-6.07843390E+03 5.76072611E+00-3.62947185E+03 4
75-30-9
C3H7I 2-IODOPROPANE SIGMA=1 IA=10.4897 IB=39.9997 IC=47.8429
[Ir=0.5292 ROSYM=3 V(3)=698.5 cm-1 REF=BURCAT B3LYP/6-311G* NU=2997,2978,
2961,2937,2925,2890,2882,1468(2)1459,1428,1389,1378,1325,1210,1153,1113,1020,
937,925,879,409,398,230,217 REF=KLABOE SPECTRACHIMICA ACTA26A (1970), 87
HF0=-20.1+/-2. kJ REF=BRAND & al Chem Phys 76 (1983), 114 Max Lst Sq Error Cp
@ 1300 K 0.58%.
C3H7I 2-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 B 169.99215 1
8.76103457E+00 1.88584824E-02-6.76191603E-06 1.08988942E-09-6.51616919E-14 2
-9.04162619E+03-1.65828790E+01 6.11592550E+00 8.30479321E-03 4.16116974E-05 3
-5.57726480E-08 2.16225606E-11-7.36612042E+03 1.58801812E+00-4.90590786E+03 4
765-30-0
C3H7N CYCLOPROPYLAMINE (C3H5NH2) SIGMA=2 STATWT=1 IA=5.1447 IB=12.545
IC=14.5358 Ir(NH2)=0.2827 ROSYM=2 V(3)=1800. cm-1 est Nu=3539,3458,3243,
3230,3154,3149,3067,1696,1529,1480,1431,1288,1252,1210,1188,1140,1080,1066,1023,
907,869,848,825,778,410,400 HF298=79.4+/-8. kJ REF=Burcat G3B3 {HF298=77.37 kJ
REF=DRAEGER HARRISON AND GOOD JCT 15,,(1983),367} MAX LST SQ ERROR Cp @ 200 K
****1.04 %.
C3H5NH2 Cyclopro T03/10C 3.H 7.N 1. 0.G 200.000 6000.000 B 57.09442 1
8.81784254E+00 1.86615029E-02-6.56274879E-06 1.04461603E-09-6.19289262E-14 2
5.06429235E+03-2.49930563E+01 2.35522688E+00 7.49403871E-03 7.81860142E-05 3
-1.13776165E-07 4.76401691E-11 8.02582811E+03 1.47902630E+01 9.54954267E+03 4
503-29-7
C3H7N CY -C3H6N:-H AZETIDINE SiGMA=2 STATWT=1 A0=0.220 B0=0.378 C0=0.382
NU=3358,3003,2961,2932,2920,2871,2862,1499,1458,1450,1341,1321,1252,1244,1196,
1180,1146,1088,1028,990,949,920,910,815,736,648,217 REF=Shaw et.al JPC 94,
(1990),118 HF298=23.47 kcal REF=Kamo et al Nippon Kagaknkai Shi 8, (1987),1560
REF TOTAL=Ching-Len Yu & S.H.Bauer Private Communication Max Lst Sq Error Cp @
200 K ***1.43%***.
C3H7N AZETIDINE T12/10C 3.H 7.N 1. 0.G 200.000 6000.000 C 57.09442 1
7.71655825E+00 2.08430791E-02-7.51846443E-06 1.21710515E-09-7.30004975E-14 2
7.40173231E+03-2.05205444E+01 3.72047209E+00-9.49274346E-03 1.21925419E-04 3
-1.56493566E-07 6.25256957E-11 1.03256971E+04 9.61787123E+00 1.18104951E+04 4
108-03-2
C3H7NO2 1-Nitro-Propane STATWT = 1 IA = 9.1692 IB=43.6595 IC=49.7207
Ir(NO2)=4.0478 ROSYM=2. V(3) = 28 cm-1 Ir(CH3) = 0.5148 ROSYM=3 V(3)=1224.
cm-1 Ir(C2H5)=5.1717 ROSYM=1 V(3)=3147 cm-1 NU=(3187,3088,3080,3031),2981,
2905,2280,(1907),1567,1447,(1415,1403,1392),1377,1232,1225,(1155,1140,1134,1068,
1052),885,796,727,619,601,569,(474,417,268)*. REF=() values added to IR bands.
NIST 97 HF298=-30.702+/-2. kcal REF=Burcat G3B3 {HF298=-29.7 kcal
REF= Pedley & Rylance 1977/ Miroshnichenko et al Russ Chem Bul 59,(2010),890}
C3H7NO2 Nitropro T03/10C 3.H 7.N 1.O 2.G 200.000 6000.000 B 89.09322 1
1.25913697E+01 2.14599944E-02-8.04391853E-06 1.32784864E-09-8.05432213E-14 2
-2.14264373E+04-3.77098406E+01 2.69121150E+00 2.87281396E-02 3.11819811E-05 3
-6.31529355E-08 2.78063542E-11-1.76928351E+04 1.83188044E+01-1.54497581E+04 4
627-13-4
C3H7ONO2 NPN n-Propyl-Nitrate SIGMA=1 STATWT=1 IA=9.4815 IB=70.35 1
IC=78.2591 Ir(NO2)= 5.031 ROSYM=2 V(3)=28. cm-1 Ir(CH3)=0.5206 ROSYM = 3
V(3)=1225. cm-1 Ir(C2H5)=5.312 ROSYM=1 V(3)=3147. cm-1 NU=3132,3129,3115,
3093,3075,3062,3052,1752,1548,1534,1530,1524,1445,1438,1362,1333,1329,1278,1196,
1157,1053,1018,930,914,885,778,763,702,612,354,344,236(2) HF298=-43.780+/-2
kcal REF=Burcat G3B3 {HF298=-41.6 kcal REF=Sull Westrum & Sinke;
HF298=-44.9+/-3 kcal REF=Osmont Catoire C&F 151,(2007),262} Max Lst Sq Error
Cp @ 6000 K 0.64%
C3H7NO3 PropylNi T03/10C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1
1.33160310E+01 2.33549847E-02-8.72301675E-06 1.43850757E-09-8.72316125E-14 2
-2.84259961E+04-4.06290950E+01 4.69954084E+00 1.74527499E-02 6.53066388E-05 3
-9.90514748E-08 4.08918201E-11-2.46082552E+04 1.10308152E+01-2.20308256E+04 4
1712-64-7
C3H7NO2 IPN IsoPropylNitrate (CH3)2CHONO2 SIGMA=1 STATWT=1 IA=16.4330
IB=47.3072 IC=54.9225 [Ir(CH3)=0.50032 ROSYM=3 V(3)=900. cm-1] Ir(NO2)=5.031
ROSYM=2 V(3)=1800. cm-1 Nu=3153,3146,3140,3129,3109.5,3966,3062,1746,1541,
1526,1515,1511,1448,1433,1406,1377,1331,1216,1173,1148,963,951.5,933,891,862,
764,706,566,456,407,324,266,218 HF298=-47.933+/-2. kcal REF=Burcat G3B3
{HF298=-45.6 kcal REF=Stull Westrum & Sinke; HF298=-48.4+/-3 kcal REF=Osmont
Catoire C&F 151,(2007),262} Max Lst Sq Error Cp @ 6000 K 0.53%
C3H7NO3 IPN T06/13C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1
1.43032214E+01 2.16233097E-02-7.84873295E-06 1.27323650E-09-7.64151528E-14 2
-3.05319763E+04-4.75339207E+01 3.78641559E+00 3.48555531E-02 1.65104819E-05 3
-4.82506924E-08 2.23728614E-11-2.68599035E+04 1.05974065E+01-2.41206844E+04 4
56-45-1
C3H7NO3 L-Serine (amino acid) HO-CH2-CH(NH2)-C(O)OH in gaseous form SIGMA=1
STATWT=1 IA=21.0201 IB=39.3228 IC=49.0949 (Ir(OH)=0.148 ROSYM=1 V(3)=398
cm-1 )x2 Ir(NH2)=0.31245 ROSYM=2 V(3)=1980. cm-1 Ir(COOH)=5.569 ROSYM=1
V(3)=168.3 cm-1 Ir(-CH2-OH)=4.8174 ROSYM=2 V(3)=1166 cm-1. REF=G3B3 calc
Nu=3475,3115,2960,2911,2725,2601,2272,2044,1604,1505,1467,1405,1387,1344,1317,
1294,1220,1133,1094,1015,972,922,848,786,772,734,606,532,439,371,303 REF=NIST
Webbok IR spectra HF298=-579.107 kJ HF0=-551.829 kJ REF=Burcat G3B3
{HF298=-582.4 kJ REF=Karton Martin et al Theor Chem Acc 133,(2014),1483 W2-F12}
{HF298(solid)=-732.73+/-0.28 kJ REF=Sabbah Laffitte Thermochim Acta 23,(1978),
192-195} Max Lst Sq Error Cp @ 6000 K 0.59%.
C3H7NO3 amino acidT04/06C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1
1.45755473E+01 2.10851418E-02-7.85644255E-06 1.29384001E-09-7.83960916E-14 2
-7.62549936E+04-4.35175784E+01 4.34638172E+00 2.76672808E-02 3.60048951E-05 3
-6.91662973E-08 3.01674302E-11-7.23714743E+04 1.45554423E+01-6.96502187E+04 4
17096-47-8
C3H7N3O5 Methyl-2-Nitroamino-ethyl nitrate (Methyl-NENA) CH3-N(NO2)CH2CH2ONO2
SIGMA=1 STATWT=1 IA=29.2364 IB=188.7796 IC=200.6237 Ir(CH3)=0.51926 ROSYM=3
V(3)=273. cm-1 [Ir(NO2)=5.97 ROSYM=2 V(3)=480. cm-1]x2 Ir(-ONO2)=12.28
ROSYM=1 V(3)=1050. cm-1 Nu=3185,3169,3149,3143,3099,3091,3058,1764,1654,1543,
1536,1514,1507,1481,1442.5,1382,1366,1350,1322.5,1312,1281,1210,1152,1097,1080,
1037,1024,890,865,802,769,759,717,659,618,596,420,378.5,355.5,259,190,163,139,
130 REF=Burcat B3LYP/6-31G(d) HF298=-106.5 kJ REF=NIST 94
HF298(solid)=-149.81 kJ REF=Simmons Int Annu Conf ICT 25th (1994),1-10;
HF298(solid)=-186.1 kJ REF=Medard & Thomas Mem. Poudres 139,(1957),195 Max Lst
Sq Error Cp @ 6000 K 0.58%
C3H7N3O5 MeNENA T 4/13C 3.H 7.N 3.O 5.G 200.000 6000.000 B 165.10490 1
1.84912809E+01 2.64388369E-02-9.79377917E-06 1.60940376E-09-9.74166113E-14 2
-2.12287657E+04-6.10634681E+01 9.42125230E+00 7.93164206E-03 1.08737426E-04 3
-1.49608389E-07 6.01663940E-11-1.66638555E+04-3.82835997E+00-1.28089328E+04 4
16499-18-6
C3H7O N-PROPOXY RADICAL SIGMA=1 STATWT=2 IA=5.5249 IB=16.0730 IC=19.0674
Ir(CH3)=0.5206 ROSYM=3 V3=1200.cm-1 est Nu=3133,3114, 3077,3048,3041,2945,
2885,1539,1528,1513,1443,1401,1386,1353,1301,1226,1110,1097,1000,990,871,798,
558,491,303,(222 CH3 ROT),141 HF298=-8.477+/-2. kcal REF=Burcat G3B3 calc
{HF298=-9.0 KCAL REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58%.
C3H7O Propoxy rad T07/10C 3.H 7.O 1. 0.G 200.000 6000.000 B 59.08708 1
8.38041157E+00 1.95206120E-02-6.97374143E-06 1.12144919E-09-6.69467831E-14 2
-8.48625211E+03-1.89916219E+01 4.21934640E+00 7.38556641E-03 6.02825529E-05 3
-8.38680247E-08 3.39623435E-11-6.23491852E+03 8.08139850E+00-4.26576768E+03 4
3958-66-5
C3H7O iso-propoxy radical (CH3)2CHO* SIGMA=2 STATWT=2 IA=9.1329 IB=10.4815
IC=17.3936 [Ir(CH3)=0.52061 ROSYM=3 V(3)=2000. cm-1]x2 Nu=3141.7(2),3127.5,
3121.5,3058,3051,2859,1533.5,1524,1515,1509.5,1433.5,1409,1275,1213,1181,1092,
1062,991,921.5,899.5,811,451,391,355,[246,203 int rot] HF298=-11.38+/-2 kcal
REF=Burcat G3B3 {HF298=-12.6 kcal REF=NIST 94; HF298=-12.34 kcal REF=Curran
et al "corrected" THERM JPCRD 44(1),(2015),013101-1-29} Max Lst Sq Error Cp @
6000 K 0.56%.
C3H7O iso-propox T12/15C 3.H 7.O 1. 0.G 200.000 6000.000 B 59.08708 1
9.75648312E+00 1.80073414E-02-6.47125189E-06 1.04515875E-09-6.25932151E-14 2
-1.04736442E+04-2.82868993E+01 3.58381906E+00 9.98483519E-03 6.04218846E-05 3
-8.75798110E-08 3.58644103E-11-7.61659748E+03 9.48819708E+00-5.72660566E+03 4
N/A
C3H7O+ Methyl Oxirane Protonated (Propylene Oxide Oxonium) SIGMA=1 STATWT=1
IA=5.3157 IB=13.3318 IC=15.2736 Nu=3607,3285,3223,3177,3157,3124,3057,1534,
1516,1491.5,1446,1421,1295,1240,1231.5,1212,1153,1066,1005,947,890,865,771,510,
383,327,227 HF298=648.00+/-8. kJ REF=Burcat G3B3 (thermal) {HF298=626.2 kJ
REF=Lias, Liebman, Levine JPCRD 13,(1984),695} Max Lst Sq Error Cp @ 1300 K
0.57%
C3H7O+ CyPropyl T12/14C 3.H 7.O 1.E -1.G 298.150 6000.000 B 59.08653 1
8.00791650E+00 1.98766698E-02-7.00852891E-06 1.11739544E-09-6.63134336E-14 2
7.37876008E+04-1.91729839E+01 1.71414238E-01 3.05635474E-02 6.92713138E-06 3
-2.93671651E-08 1.36322114E-11 7.65168794E+04 2.40418371E+01 7.79360419E+04 4
N/A
C3H7O+ Cyclo TrimethyleneOxide Protonated (Oxetane) Cation SIGMA=2 STATWT=1
IA=7.4619 IB=7.8696 IC=13.4686 Nu=3628,3234,3231,3192,3146,3143,3137,1548,
1521,1516,1389,1336,1318,1296,1220,1212,1175,1107,1014,982,868,850,847,766,722,
626,150 HF298=640.85+/-8. kJ REF=Burcat.G3B3 {HF298=631.2 kJ REF=Lias et al
JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.61%.
C3H7O+ CyOxonium T12/14C 3.H 7.O 1.E -1.G 298.150 6000.000 B 59.08653 1
7.43398460E+00 2.04359385E-02-7.22191223E-06 1.15327670E-09-6.85237610E-14 2
7.29613893E+04-1.78357142E+01-1.51555883E+00 3.27175286E-02 8.98977573E-06 3
-3.44443374E-08 1.59853557E-11 7.60548693E+04 3.14505091E+01 7.70760995E+04 4
42953-38-8
C3H7O2 Propyl Peroxy Radical C3H7OO* SIGMA=1 STATWT=2 IA=3.6575 IB=38.8184
IC=40.9001 Ir(CH3)=0.5148 ROSYM=3 V(3)=258 cm-1 Nu=3131,3128,3114,3008,3072,
3057,3050,1543,1531,1527,1521,1444,1424,1343,1330,1266,1207,1172,1156,1053,956,
927,897,768,492,398,235.5,199,114.6 HF298=-10.15+/-2 kcal REF=Burcat G3B3
C3H7OO PropylPer T04/10C 3.H 7.O 2. 0.G 200.000 6000.000 B 75.08648 1
9.24489759E+00 2.14800809E-02-7.69335773E-06 1.23945160E-09-7.40911693E-14 2
-9.81187945E+03-2.20401438E+01 6.99488957E+00-7.50355088E-03 1.01250579E-04 3
-1.25012534E-07 4.84675978E-11-7.53004240E+03-2.03740242E+00-5.10764916E+03 4
4399-86-4
C3H7O2 iso-PropylPeroxy radical (CH3)2CHOO* SIGMA=1 STATWT=2 IA=10.6345
IB=20.7075 IC=28.4840 Ir(-OO*)=3.250 ROSYM=1 V(3)=1200 cm-1 [Ir(CH3)=0.5123
ROSYM=3 V(3)=2000. cm-1]x2 Nu=3149,3139,3135,3126,3080,3058,3054,1524,1506,
1501,1495,1431,1414,1371,1346,1215,1202,1161,1131,953,942,892,798,523.5,452,342,
301,[244,204,99.14 int rota] HF298=15.550+/-2 kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 6000 K 0.52%.
C3H7O2 iso-peroxy T12/15C 3.H 7.O 2. 0.G 200.000 6000.000 B 75.08648 1
1.19405543E+01 1.83233057E-02-6.60253757E-06 1.06426615E-09-6.35772707E-14 2
-1.32962837E+04-3.57257224E+01 4.12005687E+00 1.69176962E-02 5.01416359E-05 3
-8.05117092E-08 3.39943315E-11-1.01052940E+04 1.00073971E+01-7.82501915E+03 4
4985-58-4
C3H7S Propylthiol Radical C2H5CH2S* SIGMA=1 STATWT=2 IA=3.1580 IB=35.6361
V(3)=2000. cm-1 est. Nu=3119,3114,3089,3057,3044,3032,3019,1536,1530,1518,1462,
1441,1383,1329,1275,1250,1118,1044,985,909,778,726.5,487,366,247 HF298=18.072
kcal {HF298=17.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.56%.
C3H7S PropylThiol T12/08C 3.H 7.S 1. 0.G 200.000 6000.000 B 75.15368 1
9.44634005E+00 1.81966887E-02-6.56090105E-06 1.05822368E-09-6.32704728E-14 2
4.61400889E+03-2.20499216E+01 4.99141420E+00 7.15730831E-03 5.95886821E-05 3
-8.37611445E-08 3.41008208E-11 6.91078767E+03 6.42030467E+00 9.09413158E+03 4
N/A
C3H7S 2-ThioPropyl Radical CH3CHS*CH3 SIGMA=2 STATWT=2 IA=10.4391 IB=18.6735
IC=26.6875 [Ir(CH3)=2.3544 ROSYM=3 V(3)=2000. cm-1 est]x2 Nu=3142(2),3114,
3108,3050,3043,2993,1533,1527,1517,1512,1446,1423,1268,1252,1192,1084,1031,951,
kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.53%.
C3H7S 2-PropylTh T12/08C 3.H 7.S 1. 0.G 200.000 6000.000 B 75.15368 1
1.00648562E+01 1.76507158E-02-6.30933902E-06 1.00955689E-09-6.00306434E-14 2
3.70676812E+03-2.68548811E+01 5.44688365E+00 4.02454323E-03 6.86370552E-05 3
-9.30467949E-08 3.72940720E-11 6.19896293E+03 3.21150996E+00 8.44196279E+03 4
74-98-6
C3H8 PROPANE CH3CH2CH3 SIGMA=2 STATWT=1. IA=2.8899 IB=IC=10.5472
IR=.44202 ROSYM=3. V0=3.29 kcal NU=2977,2962,2887,1476,1462,1392,1158,869,369,
2967,1451,1278,940,2968,2887,1464,1378,1338,1054,922,2973,2968,1472,1192,748
HF298=-25.02+/-0.15 kcal HF0=-19.69 kcal REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2,
(1973),427 {HF298=-104.4+/-0.3 REF=ATcT C} MAX LST SQ ERROR CP @ 200 K 0.64%
C3H8 g 2/00C 3.H 8. 0. 0.G 200.000 6000.000 B 44.09562 1
6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2
-1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3
-9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4
71-23-8
1-C3H8O 1-PROPANOL C3H7OH SIGMA=1.753 STATWT=1 IAIBIC=1855.1
Ir(CH3)=0.5050 ROSYM=3 V(3)=1004. cm-1 Ir(OH)=0.1361 ROSYM=1 V(3)=279.8 cm-1
Ir(-CH2OH)=1.5635 ROSYM=1 V(3)=1105. Nu=3705,2971,2970,2941,2924,2911,2903,
2877,1465,1462,1461,1459,1394,1388,1330,1255,1227,1180,1075,1056,1003,917,880,
862,524,920,349. T0= 70.0 SIGMA=1.753 IAIBIC=1660.2 Ir=0.4591 ROSYM=3
V(3)=954.64 cm-1 Ir=0.1321 ROSIM=1 V(3)=279.8 Ir=1.493 ROSYM=3 V(3)=808 cm
Nu=3680,2940(7),1478,1463,1450(2),1393,1381,890,860,730,463,1341,1299,1272,
1220,1103,1066,1052,971,916 REF=CHAO et. al. JPCRD 15 (1986),1369
HF298=-255.2 kJ HF0=-231.342 kJ REF=TRC(6/87) {HF298=-255.455+/-8. kJ
HF0=-231.4 kJ REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 200 K 0.69%.
C3H8O 1propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1
8.52377408E+00 2.10371210E-02-7.48398370E-06 1.19958663E-09-7.14873013E-14 2
-3.50702414E+04-1.77857176E+01 5.41877541E+00-5.75566129E-04 8.51215375E-05 3
-1.11060442E-07 4.43007063E-11-3.28368377E+04 5.29974117E+00-3.06933301E+04 4
67-63-0
(CH3)2CHOH 2-PROPANOL SIGMA=3 IAIBIC=1831.0E-117 NU=3650,2940(6),2875,1475(2),
1460(2),1387,1367,1340,1256(2),1153,1130,1072,955(2),940,818,488,427,373
(Ir(CH3)=0.5036 ROSYM=3 V(3)=1399 cm-1)x2 Ir(OH)=0.1281 ROSYM=1 V(1)=30.4 cm-1
V(2)=-86.2 cm-1 V(3)=401.3 cm-1 REF=CHAO et. al. JCPRD 15 (1986),1369
HF298=-272.7 k HF0=-248.59 kJ REF=TRC(6/87) {HF298=-272.8+/-0.35 kJ REF=ATcT
C; HF298=-274.5+/-8. kJ REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 200 K 0.56%.
C3H8O 2propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1
9.64183701E+00 2.00230715E-02-7.11967189E-06 1.14138950E-09-6.79935249E-14 2
-3.74835623E+04-2.56288343E+01 4.30755345E+00 1.02582798E-02 6.19565411E-05 3
-9.02973802E-08 3.73936384E-11-3.49249212E+04 7.55995822E+00-3.27980843E+04 4
540-67-0
C3H8O Methyl Ethyl Ether CH3-O-C2H5 SIGMA=1 STATWT=1 IA=2.9794 IB=20.2914
IC=21.6736 Nu=3133(3),3060,3024,2988(2),2964.5,1563,1537,1530,1514.5,1505,1451,
1420,1311,1249,1215,1179,1171,1129,1038,876,833,468,289,272,220,116
HF298=-52.735+/-2. kcal REF=Burcat G3B3 {HF298=-216.4+/-0.67 kJ REF=Pilcher
Pell et al Trans Faraday Soc 60,(1964),499} Max Lst Sq Error Cp @ 1300 K 0.65%
C3H8O CH3OC2H5 T10/14C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1
7.15200110E+00 2.37478073E-02-8.49654826E-06 1.36768908E-09-8.17023988E-14 2
-3.06402100E+04-1.34121577E+01 6.75149422E+00-1.02904392E-02 1.01750153E-04 3
-1.19247590E-07 4.47256283E-11-2.87771268E+04-2.72739814E+00-2.65371309E+04 4
130000-05-4
C3H8O+ Oxonium Dimethyl Methylene (CH3)2-O=CH2+ SIGMA=2 STATWT=2 IA=9.0930
IB=9.9009 IC=17.5349 Nu=3363,3242.3(2),3229(2),3203,3113(2),1520,1510,1502,
1493.4(2),1466,1448,1284,1268,1193,1147,1112,1012,891,732,671,419,401,271,189,
171,135 HF298=772.823+/-8 kJ REF=Burcat G3B3 (thermal electron) Max lst Sq
Error @ 1300 K 0.54%
C3H8O+ (CH3)2O=CH2T10/14C 3.H 8.O 1.E -1.G 298.150 6000.000 B 60.09447 1
8.67839202E+00 2.17590005E-02-7.63698179E-06 1.21342751E-09-7.18282028E-14 2
8.86610510E+04-1.98461405E+01 3.64462504E+00 2.27457201E-02 1.85409505E-05 3
-3.57734005E-08 1.47841149E-11 9.07509991E+04 9.46516110E+00 9.29487126E+04 4
6068-96-8
C3H8O2 n-Hydroxyperoxypropane C3H7-OOH SIGMA=1 STATWT=1 IA=4.0138 IB=40.0138
IC=42.4032 Ir(CH3)=0.515 ROSYM=3 V3=1399. cm-1 Ir(C2H5)=2.859 ROSYM=1
V(3)=1479.5 cm-1 Ir(C3H7)=1.835 ROSYM=1 V(3)=258. cm-1 Ir(OH)=0.1281
ROSYM=1 V(3)=30.4 cm-1 Nu=3696,3123,3117,3091,3059,3054,3048,3011,1559,1539,
1530,1525,1442,1431,1388,1348,1326,1270,1204,1163,1059,1040,938,918.5(2),778,
455,403,237 HF298=-43.416+/-2. kcal REF=Burcat G3B3 {HF298=-49.3 kcal
REF=Benson JCP 40,(1964),1007 GA; HF298=-45.11 kcal REF=Thergas} Max Lst Sq
Error Cp @ 200 K 0.63%
C3H8O2 PeroxyPro T02/10C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1
1.04115631E+01 2.13763889E-02-7.55819870E-06 1.20207180E-09-7.11798090E-14 2
-2.68935445E+04-2.35428789E+01 7.08977756E+00-4.86163264E-03 1.03253531E-04 3
-1.33200956E-07 5.30799252E-11-2.44194556E+04 1.74859215E+00-2.18476548E+04 4
3031-75-2
C3H8O2 iso-propyl-hydroxyprtoxy (CH3)2CHOOH SIGMA=1 STATWT=1 IA=10.8101
IB=21.9187 IC=29.6643 Ir(OH)=0.13901 ROSYM=1 V(3)=1500. cm-1 [Ir(CH3)=.5206
ROSYM=3 V(3)=2000. cm-1]x2 Nu=3764,3138.3(2),3130,3118,3055,3047,3032,1529,
1509,1502,1494,1425,1415,1387,1374,1342,1201,1180,1145,959,955,933,907,826,501,
470,350,289,257,[224.5,206,136 int rot] HF298=-48.220+/-2 kcal REF=Burcat G3B3
{HF298=-47.63 kcal Curran et al "corrected" THERM JPCRD 44(1),(2015),013101-1;
HF298=-197.1 kJ REF=Khursan & Martemyanov Rus JPC 65,(1991),321} Max Lst Sq
Error Cp @ 6000 K 0.50
C3H8O2 isoprpylpoxT12/15C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1
1.27454370E+01 1.99086003E-02-7.08133666E-06 1.13614316E-09-6.77390723E-14 2
-3.01510915E+04-4.22378046E+01 3.00148276E+00 2.48858762E-02 4.19631776E-05 3
-7.66070730E-08 3.33976412E-11-2.65012187E+04 1.31195741E+01-2.42651076E+04 4
109-87-5
C3H8O2 CH3-O-CH2-O-CH3 DiMethoxyMethane SIGMA=1 STATWT=1 IA=5.8896 IB=30.1703
IC=32.9248 Ir(CH3-1)=0.51501 Ir(CH3-2)=0.52847 Ir(CH3O-1)=4.03274
Ir(CH3O-2)=3.4016 ROSYM=3 and 2 V(3)=aprox 900.cm-1 Nu=3151,3143,3096,3131,
3030,3010,2988,2910,1557,1542,1536,1518,1515,1511,1495,1455,1316,1254,1237,1209,
1190,1183,1142,1130,996,974,560,385,326 HF298=-345.967 kJ HF0=-321.133 kJ
REF=Burcat G3B3 calc {HF298=-348.2 +/-0.79 kJ REF=Pilcher & Fletcher Trans.
Farad Soc 65 (1969),2326; HF298=-82.8+/-2.kcal REF=NIST 94; HF298=-81.83 kcal
REF=THERM; HF298=-83.53 kcal REF=THERGAS} Max Lst Sq Error Cp @ 6000 K 0.59%.
[Note: This is one of a very large number of possible conformers. It was chosen
on basis of a MOPAC PM3 equilibration process.]
CH3-O-CH2-O-CH3 A11/04C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1
8.95642008E+00 2.30964860E-02-8.31918887E-06 1.33721431E-09-7.96344608E-14 2
-4.60512444E+04-1.76089627E+01 6.78227799E+00 7.94775082E-03 5.06843864E-05 3
-6.50264081E-08 2.46032899E-11-4.43162724E+04-9.93097382E-01-4.16099797E+04 4
504-63-2
C3H8O2 1,3-propaneiol SIGMA=2 STATWT=1 IA=6.2383 IB=34.6384 IC=37.7703
[Ir(OH)=0.13901 ROSYM=1 V(3)=500. cm-1]x2 Nu=3826(2),3103,3056,3041,3007,
2974,2966,1545,1538,1499,1471,1463,1371,1328,1302,1279.5,1240,1209,1137,1107,
1070,1053,947,888,799,526,367,298.5,270,245,[144,97.67 int.rot] HF298=-97.391
+/-2. kcal REF=Burcat G3B3 {HF298=-95.3 kcal REF=Vasiliu et al JPC C 115,
(2011),15702; HF298=-408.+/-5.1 kJ REF=Knauth & Sabbah Struct Chem 1,(1990),
43; HF298=-97.5+/-0.71 kcal REF=Pedley TRC 1994} Max Lst Sq Error Cp @ 6000
K 0.54%.
C3H8O2 1,3 p.diol T 8/15C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1
9.80109351E+00 2.26347414E-02-7.98169079E-06 1.27292056E-09-7.55679995E-14 2
-5.39210763E+04-2.48930511E+01 6.10997053E+00 2.51073452E-03 8.11359124E-05 3
-1.05597637E-07 4.14925158E-11-5.14697951E+04 1.40102657E+00-4.90087743E+04 4
56-81-5
C3H8O3 Glycerol (Glicerin) HOCH2CH(OH)CH2OH SIGMA=2 STATWT=1 IA=14.5951
IB=35.5951 IC=47.1811 [Ir(OH)=0.1411 ROSYM=1 V(3)=700 cm-1]x2 Ir(OH)=0.1472
ROSYM=2 V(3)=700. cm-1 [Ir(CH2OH)=4.4249 ROSYM=1 V(3)=700. cm-1]x2 Nu=[3632],
3626,3572,3079,3045,3013,[2945,2895],1555,1542,1498,[1465,1388],1247,1232,1220,
1192,1123,1092,1055,1037,[919,846,773,659,605,564,550],485,474,429,288 REF=[]
IR NIST Webbook + Burcat G3B3 calc. HF298=-577.9+/-1.1 kJ HF0=-552.153 kJ
REF=Da Silva et al JCT 20,(!988),1353 {HF298=-580.6 kJ REF=Burcat G3B3 calc
HF298(liq)=-669.6+/-0.6 kJ REF= Da Silva JCT 20,(1988),1353} Max Lst Sq Error
Cp @ 6000 K 0.44%.
C3H8O3 Glycerol T06/06C 3.H 8.O 3. 0.G 200.000 6000.000 B 92.09382 1
1.43043899E+01 1.98820797E-02-7.05141811E-06 1.12196047E-09-6.63290455E-14 2
-7.53417115E+04-4.07500023E+01 1.29036739E+00 6.87295831E-02-8.24160146E-05 3
5.68196772E-08-1.62329302E-11-7.23210175E+04 2.34582202E+01-6.95049979E+04 4
107-03-9
C3H8S 1-Propanethiol C3H7SH SIGMA=1 STATWT=1 IA=3.5050 IB=35.7526 IC=37.7526
cm-1 Ir(SH)=1.0538 ROSYM=1 V(3)=600. cm-1 Nu=3123,3119,3109,3078,3067,
3047(2),2677,1539,1531,1524,1516,1441,1395,1340,1291,1261,1144,1082.7,1052,946,
880,853,758,729,351,250 HF298=-15.509 kcal REF=Burcat G3B3 calc {HF298=-16.39
kcal REF=Hubbard & Waddington Rec Trav Chim Pays/Bas 73,(1954),910 HF298=-16.22
kcal REF=Stull Westrum & Sinke 1969)} Max Lst Sq Error Cp @ 6000 K 0.59%.
C3H8S PropneThiol T12/08C 3.H 8.S 1. 0.G 200.000 6000.000 B 76.16162 1
8.41486400E+00 2.12012847E-02-7.60842574E-06 1.22412664E-09-7.30427054E-14 2
-1.20300843E+04-1.45109713E+01 6.16937041E+00 9.65265055E-04 7.34728855E-05 3
-9.49322021E-08 3.74834880E-11-1.01659086E+04 3.35868989E+00-7.80438727E+03 4
593-91-9
C3H9Bi Trimethyl Bismuth Bi(CH3)3 SIGMA=3 STATWT=1 IA=25.1012 IB=25.1253
IC=31.9532 [Ir(CH3)=0.4972 ROSYM=3 V(3)=1000. cm-1 as in Sb(CH3)3]x3
Nu=3223(3),3129(3),3124(3),1416(3),1406(3),1267,1245(2),741(2),738,680,677,673,
487,471(2).148,143.2(2) REF=Burcat PM3 MOPAC 2000 HF298=194.+/-14. kJ
REF=Martinho Simoes estim Webbook 2009 {HF298=180.07 kJ REF=Burcat PM3 MOPAC
Bi(CH3)3 T04/09BI 1.C 3.H 9. 0.G 200.000 6000.000 E 254.08394 1
1.25896245E+01 1.91620235E-02-6.59308043E-06 1.03250124E-09-6.04684288E-14 2
1.83178400E+04-3.48562333E+01 1.74489586E+00 6.47396133E-02-8.28012991E-05 3
5.95219422E-08-1.70745520E-11 2.05569697E+04 1.73400580E+01 2.33327039E+04 4
75-50-3
C3H9N TriMethylAmine SIGMA=3 STATWT=1 IA=9.6661 IB=9.6680 IC=17.0754
[Ir=0.50032 ROSYM=3 V(3)=1200. cm-1]x3 Nu=3119.5(2),3114,3077,3072(2),2938,
2921(2),1541(2),1533,1519.5,1510.5(2),1509,1467.5(2)1321.7(2),1224,1135.5(2),
1083,1071(2),841,426(2),356 REF=NIST Benchmark calc=Burcat G3B3 HF298=-24.023
+/-0.62 kJ REF=ATcT C 2011 {HF298=-24.84+/-8. kJ REF=Burcat G3B3;
HF298=-23.60 kJ REF=TRC 94} Max Lst Sq Error Cp @ 6000 K 0.59%.
C3H9N (CH3)3N T08/11C 3.H 9.N 1. 0.G 200.000 6000.000 B 59.11030 1
8.17468853E+00 2.39415116E-02-8.51020126E-06 1.36370054E-09-8.12013618E-14 2
-7.24166160E+03-2.02309937E+01 4.83906364E+00 8.79657457E-03 6.09136620E-05 3
-8.20740088E-08 3.24132066E-11-5.11431023E+03 2.93265988E+00-2.88928632E+03 4
43625-65-6
C3H9O+ Oxonium trimethyl (CH3)3O+ SIGMA=3 STATWT=1 IA=9.9881 IB=9.9933
IC=17.8419 Nu=3237(2),3232,3213(2),3212,3105,3101(2),1521.2(2),1515(2),
1496.5(2),1487,1469.7(2),1277(2),1229,1152.2(2),1122,930.6(2),734,404(2),299,
198,195.5,148 HF298=541.716+/-8. kJ REF=Burcat G3B3 (thermal Electron)
{HF298=536+/-15 kJ REF=Neguyen Bouchoux JPC 100,(1996),2089 (stationary electr)}
C3H9O+ (CH3)3O+ T10/14C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1
7.59728406E+00 2.54784347E-02-8.99285110E-06 1.43435890E-09-8.51363342E-14 2
6.09096282E+04-1.64610245E+01 4.51970904E+00 1.18541575E-02 4.97969882E-05 3
-6.52816266E-08 2.45428621E-11 6.29561255E+04 5.10913040E+00 6.51530878E+04 4
N/A
C3H9O+ n-Protonated Propanol cation n-C3H7OH2+ (Oxonium) SIGMA=1 STATWT=1
Ir(H2O-CH2-)=4.718 ROSYM=1 V(3)=2000. cm-1 Nu=3681,3589,3213,3160,3147,3130,
3113,3073,3053,1690,1538,1528,1519(2),1450,1410,1349,1336,1273,1203,1161,1017,
984,914,885,786,732,687,401,249,234 HF298=501.846+/-8. kJ (thermal Electron).
REF=Burcat G3B3 {HF298=482 kJ (Thermal Electron) REF=Lias et al JPCRD 17,
(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.63%.
C3H9O+ n-C3H7OH2+ T 4/15C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1
9.44845876E+00 2.35494635E-02-8.48735271E-06 1.36974058E-09-8.18959901E-14 2
5.54563517E+04-2.49192675E+01 1.57568968E+00 2.98650264E-02 1.75864292E-05 3
-4.05058476E-08 1.72771164E-11 5.84771733E+04 1.97302170E+01 6.03578563E+04 4
N/A
C3H9O+ i-Protonated Propanol cation (CH3)2CHOH2+ (Oxonium) SIGMA=2 STATWT=1
IA=10.9457 IB=11.1225 IC=19.1610 Ir(H2OCH-)=3.947 ROSYM=1 V(3)=2000. cm-1
Nu=3689,3593,3169,3158,3141,3132,3128,3065,3060,1690,1516(3),1495,2451,1439,
1343.6,1230,1187,1108,962,936,908,869,741,544,428,354,350,265,228 HF298=481.809
+/-8 kJ Thermal Electron REF=Burcat G3B3 {HF298=463. kJ (thermal electron)
REF=Lias et al JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @
1300 K 0.53%.
C3H9O+ i-C3H7OH2+ T 4/15C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1
9.57409469E+00 2.31713068E-02-8.17316606E-06 1.29960391E-09-7.68969622E-14 2
5.19914246E+04-2.52943675E+01 2.25481526E+00 3.15666564E-02 9.08108465E-06 3
-3.10362905E-08 1.39286765E-11 5.46444712E+04 1.55201868E+01 5.67452562E+04 4
121.45-9
C3H9PO3 TriMethyl Phosphite (CH3O)3P SIGMA=3 STATWT=1 IA=36.102 IB=39.6581
IC=62.8149 [Ir(CH3O-)=3.7003 ROSYM=1 V(3)=600. cm-1]x3 Nu=3156,3144(2),3135,
3099,3090,3066.3,3028(2),1536.4(2),1533,1523,1522(2),1501(2),1488,1211(2),1201,
1187.5(2),1178,1098,1070,1052,765,755,718,499,402,359,271,240,184,132,126,101.3
[98,84,63 interal rotation] HF298=-165.59+/-2 kcal REF=Burcat G3B3
{HF298=-167+/-5. kcal REF=Pedley Rylance 1977; HF298=-166.0 kcal REF=Hartley
et al Quarterly Reviews Chem. Soc 17,(1963),204; HF298=-699.0 kJ REF=Dorofeeva
& Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.55%.
C3H9PO3 (MeO)3P T 7/16C 3.H 9.P 1.O 3.G 200.000 6000.000 B 124.07552 1
1.40266011E+01 2.71012505E-02-9.79383395E-06 1.57511719E-09-9.37835608E-14 2
-8.96624429E+04-3.62698050E+01 1.10860674E+01 8.10188867E-03 6.61051088E-05 3
-8.45223535E-08 3.20446400E-11-8.74251928E+04-1.42428758E+01-8.33276477E+04 4
90761-21-0
C3H9PO3+ Phosphorous acid trimethyl ester cation SIGMA=3 STATWT=2 IA=39.0111
IB=39.0887 Ic=74.3313 [Ir(CH3)=0.51547 ROSYM=3 V(3)=680. cm-1]x3
Nu=3221.7(3),3202(3),3101(3),1514(3),1509.3(3),1489.4(3),1186.3(3),1168.5(3),
1043(3),819.3(2),670,410,384(2),234,163(2),94.5,91.4,86.6,[71,63,58.4 int rot]
HF298=107.755+/-8. kJ REF=Burcat G3B3 thermal electron Max Lst Sq Error Cp @
1300 K 0.51%.
The electron is taken into acount but appears only in the therm.dat polynomial
file and in the 9 term (NEWNASA) polynomial.
C3H9PO3+ (CH3O)3P+T 7/16 WARNING Missing E G 298.150 6000.000 B 124.07497 1
1.47566876E+01 2.58667672E-02-9.15297579E-06 1.46249830E-09-8.69184379E-14 2
6.47471610E+03-4.41714462E+01 9.05909479E+00 2.40681583E-02 2.83884688E-05 3
-4.76721278E-08 1.90024648E-11 9.02357838E+03-1.01801200E+01 1.29598738E+04 4
73240-56-9
C3H9PO3- Phosphorous acid trimethyl ester anion SIGMA=3 STATWT=2 IA=32.4262
IB=53.3754 IC=77.2109 [Ir(CH3O)=3.7003 ROSYM=1 V(3)=900. cm-1]x3 Nu=3150,
3039,2983,2897(2),2883(2),2971,2962,1541,1532(2),1511(3),1493.6(2),1470,1207(2),
1202,1187(2),1174,1139,1120.5,1079.5,692,484.5,433,341,334,292,281,169,150,129,
125,121,[114,71,67.5 intern rotation] HF298=-554.94+/-8 kJ thermal electron
The electron is taken into acount but appears only in the therm.dat polynomial
file and in the 9 term (NEWNASA) polynomial.
C3H9PO3- T 7/16 WARNING! Missing E G 298.150 6000.000 B 124.07607 1
1.53860900E+01 2.61911320E-02-9.53433742E-06 1.54032420E-09-9.19903877E-14 2
-2.85880823E+05-4.19674496E+01 1.01910843E+01 2.63281591E-02 1.64582413E-05 3
-3.20572869E-08 1.25710205E-11-2.83551723E+05-1.11814873E+01-2.79255057E+05 4
512-56-1
C3H9PO4 TriMethylPhosphate (CH3O)3P=O SIGMA=3 STATWT=1 IA=45.3662
IB=48.1813 [IC=65.3342 Ir(CH3O-)=2.0824 ROSYM=3 V(3)=860. cm-1]x3
Nu=3169.2(3),3244.5(3),3064.6(3),1535,1532.8(2),1522.7(3),1499(2),1496,1313,
1212.5,1210.1(2),1187.7(3),1104,1086.5,1070,848,831,719,507,493,440,364,341,
239.5,214.5,178,134.5,117,105,[86.3,79,55.3 internal rotation] HF298=-251.099
+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.50%.
C3H9PO4 (CH3O)3PO T 8/16C 3.H 9.P 1.O 4.G 200.000 6000.000 B 140.07492 1
1.68457293E+01 2.68084987E-02-9.50011926E-06 1.51325124E-09-8.97584083E-14 2
-1.33675455E+05-5.59609284E+01 8.52357625E+00 3.26000572E-02 2.18654464E-05 3
-4.81256714E-08 2.07141931E-11-1.30455330E+05-8.60255309E+00-1.26357202E+05 4
40200-59-7
C3H9P Propyl Phosphine C3H7PH2 SIGMA=1 STATWT=1 IA=3.8243 IB=37.3964
V(3)=2000. cm-1 Nu=3112(2),3098,3063,3048,3038,3030.5,2388,2375,1522,1514,1514,
1506,1486,1427,1380,1334,1258,1252,1128,1116,1083,1047,922,905.5,823,772.5,707,
676,343,255,214,[159,102 internal rotation] HF298=-54.087+/-8 kJ REF=Burcat
G3B3 {HF298=-57.4 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8935}
C3H9P C3H7PH2 T 7/16C 3.H 9.P 1. 0.G 200.000 6000.000 B 76.07732 1
1.09354884E+01 2.23718439E-02-8.05402628E-06 1.29825124E-09-7.75797893E-14 2
-1.19115451E+04-3.20417616E+01 4.49261276E+00 1.05287009E-02 7.40099487E-05 3
-1.06078836E-07 4.35215513E-11-8.77731066E+03 8.16778168E+00-6.50508184E+03 4
110596-55-9
C3H9P+ Propyl Phosphine cation C3H7PH2+ SIGMA=1 STATWT=2 IA=3.7242
IB=36.8411 IC=38.6812 Ir(CH3)=0.51547 ROSYM=3 V(3)=1200. cm-1
Ir(C2H5)=2.859 ROSYM=1 V(3)=1800. cm-1 Nu=3148,3137,3109,3093,3062,3057,2979,
2540,2493,1516,1510,1502,1436,1414,1371,1333,1258,1219,1113,1075,1048,1020,902,
853,743,719,606,532.5,336,245,199,[134,100 internal rotation] HF298=805.47+/-8.
kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.57%.
C3H9P+ C3H7PH2+ T 7/16C 3.H 9.P 1.E -1.G 298.150 6000.000 B 76.07677 1
1.10716349E+01 2.20243223E-02-7.87429855E-06 1.26315735E-09-7.52208998E-14 2
9.16207652E+04-3.17856992E+01 4.79868097E-01 4.62335055E-02-2.08134765E-05 3
-4.97061815E-09 5.48031615E-12 9.48683362E+04 2.43290805E+01 9.68752218E+04 4
N/A
C3H9P- Propyl Phosphine anion C3H7PH2- SIGMA=1 STATWT=2 IA=3.8243
Ir(C2H5)=2.859 ROSYM=1 V(3)=600. cm-1 Nu=3202,3115,3080,3050,3024,2992,2971,
2293,2202,1514,1501,1485,1473,1392,1324,1308,1205,1110,1106,1023,897.5,867,733,
480,366,326,269,261,246,87.2,56.6[54.54,46 internal rotation] HF298=104.428
+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst sq Error Cp @ 1300 K 0.53%.
C3H9P- C3H7PH2- T 7/16C 3.H 9.P 1.E 1.G 298.150 6000.000 B 76.07787 1
1.13819067E+01 2.16707928E-02-7.72582204E-06 1.23659297E-09-7.35137510E-14 2
7.57286249E+03-2.57364869E+01 7.89409782E+00 2.04363629E-02 1.34111128E-05 3
-2.49397643E-08 9.68814751E-12 9.22399844E+03-4.69255728E+00 1.25597299E+04 4
594-09-2
C3H9P TriMethylPhosphine (CH3)3P SIGMA=3 STATWT=1 IA=14.779 IB=14.886
IC=23.0704 Nu=3130(3),3116(3),3038,3037(2),1515,1506.3(2),1495.5(2),1491,1373,
1347.5(2),996,976(2),854(2),806,696(2),638,289,250,245,205,199,182
HF298=-23.142+/-2. kcal REF=Burcat G3B3 {HF298=-24.+/-1 kcal REF=Lias et al
JPCRD 17,(1988), Suppl 1; HF298=-23.2 kcal REF=Hartley et al Quarterly Reviews
Chem. Soc 17,(1963),204; HF298=-101.1 kJ REF=Dorofeeva & Moiseeva JPC A
110(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.54%.
C3H9P TriMethyl T 7/16C 3.H 9.P 1. 0.G 200.000 6000.000 B 76.07732 1
1.00424790E+01 2.33767459E-02-8.25214764E-06 1.31610296E-09-7.81053526E-14 2
-1.64720599E+04-2.76962794E+01 4.21962555E+00 2.40514594E-02 2.76020426E-05 3
-5.21376131E-08 2.26695605E-11-1.41240641E+04 6.05574752E+00-1.16454401E+04 4
29997-99-7
C3H9P+ TrimethylPhosphine cation (CH3)3P+ SIGMA=3 STATWT=2 IA=14.4546
Nu=3167.2(3),3136,3133(2),3042,3037.7(2),1470,1448(2),1433.3(2),1424,1364,
1338.5(2),998(2),985,824,822.2(2),751(2),618,234.3(2),228,[157,149,126 int rot]
HF298=671.43+/-8. kJ thermal electron REF=Burcat G3B3 {HF298=671 kJ thermal
electron REF=Lias et al JPCRD 17,(1988), Suppl 1} Max Lst Sq Error Cp @
6000 K 0.51%.
C3H9P+ (CH3)3P+ T 7/16C 3.H 9.P 1.E -1.G 298.150 6000.000 B 76.07677 1
9.87513076E+00 2.19849866E-02-7.70292096E-06 1.22203886E-09-7.22471989E-14 2
7.62438263E+04-2.40254820E+01 3.91779444E+00 3.43554470E-02-1.19385205E-05 3
-4.95878700E-09 3.93105405E-12 7.81723451E+04 7.93312873E+00 8.07540072E+04 4
N/A
C3H9P- TriMethylPhosphine anion (CH3)3P- SIGMA=3 STATWT=2 IA=16.3017
Nu=3149,3136,3167.2(2),3033,3029,3016,2967.7(2),1494,1488,1482,1474,1451,1447,
1302,1288,960,874,831,806,707.5,666,629,314,283,238,185,165,144,[112,97,50.2 int
rotation] HF298=106.98+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq
Error Cp @ 6000 K 0.46%.
C3H9P- (CH3)3P- T 7/16C 3.H 9.P 1.E 1.G 298.150 6000.000 B 76.07787 1
1.15913494E+01 2.03846996E-02-7.10813242E-06 1.12365391E-09-6.62524073E-14 2
8.15691452E+03-2.91520834E+01 6.88181286E+00 3.57612489E-02-2.91885661E-05 3
1.72066386E-08-4.73581627E-12 9.45148754E+03-5.14969403E+00 1.28666632E+04 4
594-10-5
C3H9Sb TriMethyl Antimon Sb(CH3)3 SIGMA=3 STATWT=1 IA=22.4145 IB=22.4149
IC=28.8903 [Ir(CH3)=0.4587 ROSYM=3 V(3)=325.3 cm-1]x3]x3 HF298=9.2+/-1.03
kcal REF=Allendorf & Melius JPC A 110,(2006),5910 Max Lst Sq Error Cp @ 6000 K
0.54%
SB(CH3)3 T04/09SB 1.C 3.H 9. 0.G 200.000 6000.000 B 166.86356 1
1.06182218E+01 2.18958190E-02-7.80204951E-06 1.25201509E-09-7.46171333E-14 2
-1.74686603E+02-2.48860995E+01 6.79004650E+00 1.80286318E-02 2.81660699E-05 3
-4.64556708E-08 1.93603118E-11 1.63764483E+03-1.51504424E+00 4.62959333E+03 4
16571-41-8
C3H9Si TrimethylSilyl Si(CH3)3 radical SIGMA=3 STATWT=2 IA=15.5667
IB=15.5800 IC=27.4406 [Ir(CH3)3=0.51547 ROSYM=3 V(3)=1700. cm-1]x3
Nu=3129(3),3104(3),3026.3(3),1489,1476.3(2),1470.5(2),1463,1310,1296.6(2),890,
879(2),726(2),703,686,683,587,223,198(2),[154,143,138 internal rotation]
HF298=5.778+/-2 kcal REF=Burcat G3B3 {HF298=3.12 kcal REF=Chemkin database;
HF298=16.4+/-6. kJ REF=Kelinivsky, Gutman et al JPC 98(38),(1994),9551} Max
C3H9Si (CH3)3Si T 1/16C 3.H 9.SI 1. 0.G 200.000 6000.000 B 73.18906 1
1.29515643E+01 1.94125926E-02-6.82129961E-06 1.08463232E-09-6.42372179E-14 2
-2.71011693E+03-4.25033336E+01 2.25569719E+00 4.11615885E-02-3.74186755E-06 3
-3.05031228E-08 1.73909570E-11 4.90674794E+02 1.42578401E+01 2.90758590E+03 4
28927-31-3
CH3H9Si+ TriMethylSilyl cation HF298=630+/-6. kJ thermal electr. REF=Allendorf
Melius JPC 96,(1992),428 {HF298=623.5+/-2.3 kJ thermal electron REF=Davalos &
Baer JPC A 110(37),(2006),8572} DFT calculations= TS.
993-07-7
C3H10Si TriMethylSilane (CH3)3SiH SIGMA=3 STATWT=1 IA=16.0255 IB=16.0309
3118.4(2),3115(2),3040(3),2187,1491,1484(2),1473(2),1471,1321,1311.5(2),
931.8(2),893,867(2),702.5(2),695,629.3(2),608,240,203,200,[166,156,145 int rot]
HF298=-36.614+/-2 kcal REF=Burcat G3B3 {HF298=-39.40 kcal REF=Chemkin database
HF298=-31.1+/-2 kJ ??? (units error?) REF=Kalinovski, Gutman et al JPC 98(38),
C3H10Si (CH3)3SiH T 1/16C 3.H 10.SI 1. 0.G 200.000 6000.000 B 74.19700 1
1.36557402E+01 2.15902815E-02-7.63588766E-06 1.21967629E-09-7.24704595E-14 2
-2.45036885E+04-4.80222398E+01 1.54167973E+00 4.58002687E-02-3.75172564E-06 3
-3.40726481E-08 1.92397652E-11-2.08287083E+04 1.64427063E+01-1.84247750E+04 4
1115-12-4
C3N2O Oxopropandinitrile NC-CO-CN SIGMA=2 STATWT=1 IAIBIC=14666. E-117
NU=2230,1711,712,553,127.5,307,712,208.2,2230,1124,550,245.2 HF298=247.5+/-6.4
kJ HF0=246.5+/-6.4 kJ REF= Dorofeeva et al, 30, (2001), 475 Max Lst Sq Error
Cp @ 1300 K 0.45%
C3N2O NC-CO-CN T 6/03C 3.N 2.O 1. 0.G 200.000 6000.000 B 80.04498 1
1.02505353E+01 5.52056426E-03-2.08011128E-06 3.46449568E-10-2.11883184E-14 2
2.60628607E+04-2.36322120E+01 2.90255868E+00 3.60774698E-02-5.74096105E-05 3
4.90465390E-08-1.66007074E-11 2.77164324E+04 1.21451730E+01 2.97672382E+04 4
1116-01-4
C3N3P TriCyanoPhosphine P(CN)3 SIGMA=3 STATWT=1 IA=36.9141 IB=36.9846
IC=64.095 Nu=2319,2314.3(2),651.7(2),600,462,490.5(2),307.3(2),289.5,129,
104.7(2) HF298=113.222+/-2 kcal REF=Burcat G3B3 {HF298=470.0 kJ G3X
REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 700 &
1300 K 0.37%.
C3N3P P(CN)3 HF T 7/16C 3.N 3.P 1. 0.G 200.000 6000.000 B 109.02608 1
1.30955407E+01 5.51995105E-03-2.04552545E-06 3.37000191E-10-2.04568599E-14 2
5.25494699E+04-3.49366871E+01 2.08559151E+00 6.47561915E-02-1.28361024E-04 3
1.21108316E-07-4.27025653E-11 5.43900578E+04 1.54522781E+01 5.69751973E+04 4
N/A
C3N3P+ TriCyanoPhosphine cation P(CN)3+ SIGMA=3 STATWT=2 IA=IB=37.1175
IC=71.1943 Nu=2263,2228.2(2),766.3(2),561,422.2(2),388,270(2),261,112,100.5(2)
HF298=1599.627+/-8 kJ Thermal electron REF= Burcat G3B3 Max Lst Sq Error Cp @
1300 K 31%.
C3N3P+ P(CN)3+ T 7/16C 3.N 3.P 1.E -1.G 298.150 6000.000 B 109.02553 1
1.32749133E+01 5.39325591E-03-2.00819146E-06 3.31889424E-10-2.01902055E-14 2
1.87881242E+05-3.44813531E+01 5.84265054E+00 3.89393519E-02-6.45912839E-05 3
5.47230266E-08-1.79420682E-11 1.89388079E+05 9.54439724E-01 1.92389810E+05 4
N/A
C3N3P- Tricyanophosphorus anion P(CN)3- SIGMA=3 STATWT=2 IA=29.3738
IB=51.2191 IC=74.5485 Nu=2260,2166.3,2151,613,492,464.5,439,360,319,285,238,
226,112,110,70 HF298=315.715+/-8. kJ thermal electron REF=Burcat G3B3 Max
Lst sq error Cp @ 6000 K 0.28%.
C3N3P- P(CN)3- T 9/16C 3.N 3.P 1.E 1.G 298.150 6000.000 B 109.02663 1
1.37475898E+01 4.94363652E-03-1.83964325E-06 3.03902518E-10-1.84819064E-14 2
3.34070538E+04-3.63717002E+01 7.38011822E+00 3.51258300E-02-6.06623556E-05 3
5.31045816E-08-1.78111705E-11 3.46493673E+04-6.30965632E+00 3.79715702E+04 4
504-64-3
C3O2 SIGMA=2 STATWT=1 B0=0.73337 REF=JANAF 68 Nu=2196,786,2258,1573,573(2),
550(2),61(2) REF=Shimanouchi Webbook HF298==95.59+/-1.4 kJ REF=ATcT C 2011
{HF298=-93.638 kJ REF= JANAF 68 & TRC 84} Max Lst Sq Error Cp @ 1300 K 0.45%.
C3O2 T 8/11C 3.O 2. 0. 0.G 200.000 6000.000 B 68.03090 1
8.46176549E+00 4.81552009E-03-1.80930446E-06 3.00786689E-10-1.83722057E-14 2
-1.45616982E+04-1.70606251E+01 2.19668764E+00 3.14552691E-02-5.07457314E-05 3
4.35792790E-08-1.47351087E-11-1.31806283E+04 1.32984840E+01-1.14967689E+04 4
62449-78-9
C3O2+ Carbon Suboxide cation O=C=C=C=O SIGMA=2 STATWT=2 IB=38.8802 Nu=2238,
2187,1642,746,541,536.5,513,482,139,102 REF=Burcat B3LYP/6-31G(d) HF298=935.95
+/-1.41 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.41%.
C3O2+ O=C=C=C=O+ T10/11C 3.O 2.E -1. 0.G 298.150 6000.000 B 68.03035 1
8.54631381E+00 4.72834738E-03-1.77506927E-06 2.94933123E-10-1.80078849E-14 2
1.09500948E+05-1.78660776E+01 3.18051717E+00 2.60857144E-02-3.84507748E-05 3
3.09475871E-08-9.98652669E-12 1.10743837E+05 8.45459658E+00 1.12568269E+05 4
12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4

C4 singlet Linear? SIGMA=2 STATWT=1 B0=0.1640945 Nu=2052,1546,941,502,339,
214.8,171 REF=B3LYP/6-31G(d) HF0=1046.544+/-8. kJ REF=Karton Tarnopolsky and
Martin Mol. Phys. 107,(2009),977 (HF0=1080.7+/-8. kJ REF=Burcat G3B3} Max Lst
Sq Error Cp @ 1300 K 0.40%.
C4 singlet T05/09C 4. 0. 0. 0.G 200.000 6000.000 B 48.04280 1
7.40814694E+00 3.01895448E-03-1.14910268E-06 1.92636047E-10-1.18334627E-14 2
1.24380520E+05-1.40637637E+01 3.68331740E+00 1.73134716E-02-2.61612090E-05 3
2.24303657E-08-7.80714433E-12 1.25295090E+05 4.41423439E+00 1.26972309E+05 4
12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4

C4 triplet2 STATWT=3 B0=0.1645874 NU=2132,1599,944,399.6(2),185.4(2) T0=2680.
STATWT=2 T0=4030. STATWT=6 T0=6620. STATWT=1 T0=7500. STATWT=2 T0=9360.
STATWT=6 T0=11380. STATWT=8 T0=26385. STATWT=2 HF298=1059.72+/-8 kJ
REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 {HF298=1033.9 kJ REF=TSIV;
HF298=1050.2+/-18 kJ REF=Van Orden and Saykally Chem.Rec 98,(1998),2313.
HF298=1090.0+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.46%.
C4 triplet T05/09C 4. 0. 0. 0.G 200.000 6000.000 B 48.04280 1
5.82677899E+00 5.83329662E-03-2.15836958E-06 3.43725387E-10-2.02423736E-14 2
1.25415411E+05-4.21229950E+00 3.68513415E+00 1.84222993E-02-3.11974431E-05 3
2.96449807E-08-1.07297820E-11 1.25758840E+05 5.42249286E+00 1.27454267E+05 4
51104-87-1
C4Cl2 DichloroButadiyne DichloroDiacetylene ClCC-CCCl SIGMA=2 STATWT=1
IB=161.6125 Nu=2365,2259,1236,766,570(2),391,308(2),207(2),83.84(2)
HF298=453.592 kJ HF0=447.208 kJ REF=Burcat G3B3 calc MP2(full)/SCF=QC
C4CL2 A04/05C 4.CL 2. 0. 0.G 200.000 6000.000 B 118.94820 1
1.17620201E+01 4.49306295E-03-1.68019233E-06 2.78485278E-10-1.69756991E-14 2
5.05450809E+04-3.06261220E+01 3.66699045E+00 4.35315160E-02-7.95853289E-05 3
7.22522258E-08-2.50290031E-11 5.20982332E+04 7.46823673E+00 5.45542220E+04 4
87-68-3
C4Cl6 Perchloro-1,3-butadiene SIGMA=2 STATWT=1 Ia=112.8514 Ib=223.0034
Ic=233.3445 Nu=1660,1620,1160,965,924,835,791,656,594,577,423,395(2),382,298,
290,242.200,175,122,113,65.9,64.5,22.76 HF298=-1.723 kcal REF=Burcat G3B3
{REF=MOPAC6 PM3 calc. HF298=-23.1 kcal REF=THERGAS est.; HF298=-2.55 kcal
REF=PM3 est} Max Lst Sq Error Cp @ 1200 K 0.32% ** Internal rotation not
considered because it causes Cp to decrease after 3500 K **
C4Cl6 T05/08C 4.CL 6. 0. 0.G 200.000 6000.000 B 260.75900 1
2.23979483E+01 5.67753623E-03-2.20996490E-06 3.75846575E-10-2.33151681E-14 2
-8.68022182E+03-7.59757574E+01 4.85061497E+00 7.52936586E-02-1.16517120E-04 3
9.05747007E-08-2.79838037E-11-4.79618062E+03 9.69821949E+00-8.67042315E+02 4
1441-56-1
C4D6 1,3 Butadiene-d6 CD2=CD-CD=CD2 SIGMA=2 STATWT=1 IA=3.2783 IB=22.9693
IC=26.2477 Ir=1.795 ROSYM=1 V(3)=524. cm-1 Nu=2320(2),2266,2250,2218,2210,
1580,1520,1196,1048,1045,1005,918,799,769,746,741,718,705,603,439,381,250
HF298=15.52+/-2.5 kcal REF=Burcat G3B3 vib=Shimanouchi Webbook Max Lst Sq
Error Cp @ 1300 K 0.65%.
C4D6 1,3-butadieneT10/13C 4.D 6. 0. 0.G 200.000 6000.000 B 60.12741 1
1.18511851E+01 1.49235119E-02-5.59314802E-06 9.27122083E-10-5.65458470E-14 2
2.54809398E+03-3.71263297E+01 1.03220185E+00 3.94138837E-02-1.92341082E-05 3
-4.09443873E-09 4.93458667E-12 5.92604180E+03 2.03647379E+01 7.80992265E+03 4
64788-23-4
C4F2 PerfluoroButadiyne PerfluoroDiacetylene FCC-CCF SIGMA=2 STATWT=1
IB=79.7196 Nu=2487,2390,1457,1100,569,523(2),344(2),292(2),121(2) HF298=215.31
HF0=210.191 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.40%
C4F2 A04/05C 4.F 2. 0. 0.G 200.000 6000.000 B 86.03961 1
1.10453397E+01 5.13392597E-03-1.91094842E-06 3.15777482E-10-1.92092174E-14 2
2.20569787E+04-2.97095866E+01 2.65028548E+00 4.59479327E-02-8.43662381E-05 3
7.74072161E-08-2.70743107E-11 2.36682868E+04 9.76166049E+00 2.58955296E+04 4
685-63-2
C4F6 PERFLUORO 1-3 BUTADIENE SIGMA=1 SIGMAR=2 IA=42.1018 IB=80.1264
IC=116.0475 IR=132.823 V(3)=2850. NU=1796,1381,1138,933,702,660,529,464,396,
375,329,181,1765,1329,1189,972,633,547,520,422,293,259,204 REF=WURREY, BUCY
AND DURIG HF298=-240. KCAL REF=Atkinson & Stedman J. Chem. Soc (1962),512
MAX LST SQ ERROR @ 1200 K 0.50 % .
C4F6 1,3-ButadienT 3/10C 4.F 6. 0. 0.G 200.000 6000.000 B 162.03322 1
2.00972957E+01 7.55273478E-03-3.05215313E-06 5.30089577E-10-3.33123744E-14 2
-1.28330353E+05-7.20589097E+01 3.99557938E-01 7.80739795E-02-1.09045918E-04 3
7.94831747E-08-2.38161391E-11-1.23543688E+05 2.61118917E+01-1.20772000E+05 4
697-11-0
C4F6 PERFLUOROCYCLOBUTENE SIGMA=2 IA=53.90 IB=64.95 IC=87.73 NU=1799,1418,
1387,1136,966,684,469.2,286,1182,493,337,174,98,1282,638,187,146,1259,1171,983,
579,429,238,217 REF=NIELSEN AND EL-SABEN JCP 23,(1955),324 HF298=-289.4 kcal
REF=Atkinson & Stedmann J.Chem.Soc (1962),512. MAX LST SQ ERROR @ 1300 K 0.45 %
C4F6 CyButene T 3/10C 4.F 6. 0. 0.G 200.000 6000.000 B 162.03322 1
1.94761995E+01 8.60283974E-03-3.33982956E-06 5.66997359E-10-3.51291813E-14 2
-1.53043922E+05-7.06668843E+01 4.23810154E+00 4.97999689E-02-4.01138765E-05 3
9.85389233E-09 1.49299155E-12-1.48773721E+05 8.30639953E+00-1.45630903E+05 4
115-25-3
C4F8 PERFLUOROCYCLOBUTANE ESTIMATED USING NIST 1994 TO 1000 K, EXTRAPOLATED TO
5000 K USING WILHOIT'S POLYNOMIALS HF298=-1513.6 KJ Max Lst Sq Error Cp @ 500 K
*1.25%*
C4F8 CY T11/94C 4F 8 0 0G 298.150 5000.000 F 200.03123 1
0.25859659E+02 0.14057850E-01-0.86342611E-05 0.18743110E-08-0.13985280E-12 2
-0.19308325E+06-0.10861981E+03-0.64087603E+01 0.11778844E+00-0.15735373E-03 3
0.11577968E-06-0.37112295E-10-0.18418883E+06 0.56186329E+02-0.18204320E+06 4
355-25-9
C4F10 PERFLUOROBUTANE CF3-CF2-CF2-CF3 (FC-3-1-10) SIGMA=18 CALCULATED and
EXTRAPOLATED USING NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-510.85 KCAL
{HF298=-2156 kJ REF=Stewart J Mol Model 10,(2004),6} Max Lst Sq Error Cp @ 1400
K 0.19%.
C4F10 T12/94C 4F 10 0 0G 298.150 5000.000 E 238.02803 1
0.30442529E+02 0.87222991E-02-0.36625862E-05 0.67841011E-09-0.46225435E-13 2
-0.26830628E+06-0.12239409E+03-0.43510861E+00 0.11003166E+00-0.12712106E-03 3
0.66741713E-07-0.13106885E-10-0.26083419E+06 0.32565014E+02-0.25707075E+06 4
53561-65-2
C4H RAD SIGMA=1. STATWT=2. IB=17.636 NU=3333,2218,2060,885,627(2),505(2),
233(2) HF298=780.+/-15 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197(1992),53
{HF298=803.3 kJ REF=Kiefer, Sidhu, Kern, Xie, Chen & Harding Comb Sci Technol
82,(1992),101} LST SQ ERROR CP @ 1300 K 0.37%.
C4H T11/07C 4.H 1. 0. 0.G 200.000 6000.000 C 49.05074 1
7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2
9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3
6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4
460-12-8
C4H2 BUTADIYNE STATWT=1. SIGMA=2. IB=19.1411 NU=3293,2184,874,2020,3329,
2020,627(2),482(2),630(2),231(2) REF=Shimanouchi (Webbook) HF298=460.365
+/-0.85 kJ REF=Ruscic ATcT C 2011 {HF298=109.54 kcal REF=Burcat G3B3;
HF298=110.9 kcal REF=Kiefer Sidhu Kern et al Comb Sci Tech.82,(1992),101-130
HF298=109.86 kcal REF=Green RMG 2013} Max Lst Sq ErrorCp @ 1300 K 0.34%.
C4H2 1,3-Butadiyn T 2/16C 4.H 2. 0. 0.G 200.000 6000.000 B 50.05868 1
8.65615648E+00 6.74465042E-03-2.36868410E-06 3.76553454E-10-2.22995205E-14 2
5.22459295E+04-2.18462806E+01-5.02389168E-01 5.25164044E-02-9.29945578E-05 3
8.17206506E-08-2.73537313E-11 5.38574848E+04 2.06780532E+01 5.53688672E+04 4
55468-55-8
C4H2+ DiAcetylene cation SIGMA=2 STATWT=2 IB=19.1588 Nu=3400,3395.5,2264,
1933,966,825,777,712,646,615,587,250,242.6 REF=Burcat G3B3 HF298=1447.72+/-0.9
Cp @ 6000 K 0.36
C4H2+ DiAcetyle T08/11C 4.H 2.E -1. 0.G 298.150 6000.000 B 50.05813 1
8.19034632E+00 7.15045487E-03-2.51397980E-06 4.00072200E-10-2.37136603E-14 2
1.71020794E+05-2.01927994E+01-4.16885014E-01 4.40017120E-02-6.60486020E-05 3
5.12936696E-08-1.56267147E-11 1.72777805E+05 2.11161200E+01 1.74119702E+05 4
764-42-1
C4H2N2 FUMARONITRILE trans-NC-CH=CH-CN SIGMA=2 STATWT=1 IA=1.7899 IB=56.8850
IC=58.6750 Nu=3213,3207,2357,2340,1680,1334,1304,1034(2),982,864,566,539,537,
391,258,137,127.4 HF298=331.+/-3 kJ HF0=334.8 kJ REF= Burcat G3B3 calc.
{HF298=340+/-3 kJ REF=Boyd et al JPC 71,(1967),2187} Max Lst Sq Error Cp @
1300 K 0.47%
C4H2N2 Fumaroni T05/04C 4.H 2.N 2. 0.G 200.000 6000.000 B 78.07216 1
1.02609796E+01 1.05849090E-02-3.83686580E-06 6.23219249E-10-3.74697958E-14 2
3.56975913E+04-2.56899378E+01 3.08972201E+00 3.01705916E-02-2.22304023E-05 3
6.22606240E-09 3.38798598E-13 3.77312220E+04 1.14967588E+01 3.98094704E+04 4
51678-67-2
C4H2S 1,1-thiobis-Ethynyl HCC-S-CCH SIGMA=2 STATWT=1 IA=7.7223 IB=32.5377
IC=40.2600 Nu=3492.2(2),2181,2167,715,705,691.5,529.5(2),464.5,316.5,303,276,
113 HF298=127.385+/-2. kcal REF=Burcat G3B3 {HF298=129.08 kcal REF=Green
RMG 2013} Max Lst Sq Error Cp @ 1300 K 0.28%.
C4H2S HCC-S-CCH T 4/14C 4.H 2.S 1. 0.G 200.000 6000.000 B 82.12468 1
1.10303123E+01 6.70934752E-03-2.32356592E-06 3.65917518E-10-2.15279656E-14 2
6.02722144E+04-2.78685612E+01-6.35755315E-02 6.40082812E-02-1.17953012E-04 3
1.05324077E-07-3.55552878E-11 6.21269960E+04 2.31784771E+01 6.41022550E+04 4
2810-61-9
C4H3 E-1-butene-3-yne-1-yl Radical STATWT=2. SIGMA=1. IA=1.2292 IB=17.5117
IC=18.7408 NU=3496,3266,3050,2226,1653,1283,1029,824,817,683,635,587,537,351,
229 HF298=129.81 kcal HF0=130.34 kcal REF=Burcat G3B3 calc {HF298=130.8 kcal
REF=Klippenstein & Miller JPC A 109,(2005),4285; HF298=131.38 kcal G3 calc and
HF298=125.96 kcal M-C calc REF=Krokidis et al IJCK 33,(2001),808 ) Max Lst Sq
Error Cp @ 6000 K 0.40%
C4H3 E,1-butene- T06/04C 4.H 3. 0. 0.G 200.000 6000.000 B 51.06662 1
8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2
6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3
3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4
63707-54-0
C4H3 i-1-butene-3-yne-2-yl Radical HCC-C*=CH2 STATWT=2. SIGMA=1. IA=2.872
IB=20.2654 IC=20.5526 NU=3485,3154,3095,2034,1816,1466,997,911,882,626,580,
446,251,140,111 HF298=119.94 kcal HF0=119.92 kcal REF=Burcat G3B3 calc
{HF298=119.3 kcal REF=Klippenstein & Miller JPC A 1009,(2005),4285;
HF298=120.89 kcal G3 calc and HF298=119.39 kcal M-C calc REF=Krokidis et al
IJCK 33,(2001),808) Max Lst Sq Error Cp @ 6000 K 0.40%
C4H3 1-butene-3 T06/04C 4.H 3. 0. 0.G 200.000 6000.000 B 51.06662 1
8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2
5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3
1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4
22112-56-7
C4H3 1,2,3-butatriene-4-yl CH2=C=C=CH* Has the same configuration size
moments of inertia and vibrations as i-1-butene3-yne-2-yl, HF298=119.92 kcal.
REF=Burcat G3B3 calc {HF298=120.89 kcal G3 calc and HF298=119.39 kcal M-C calc)
687-97-4
C4H4 1-BUTEN-3YN CH2=CH-CCH STATWT=1. SIGMA=1. IA=2.6299 IB=17.8397
IC=19.4696 NU=3495,3265,3179,3160,2224,1691,1463,1336,1122,1013,945,899,715,
631,588,559,339,229 HF298=68.8 kcal HF0=70.37 kcal REF=Burcat G3B3 calc
{HF298=70.5 kcal REF=NIST 2004 ROTH et al Chem Ber 124, (1991) 2499-2521}
{A0=1.678094245 B0=.158273884 C0=.14442624 DJ=6.4E-08 DJK=-277.5E-08
DK=8499.2E-8 NU=3330,3116,3068,3030,2111,1599,1415,1312,1096,874,625,539,217,
974,927,677,618,304 HF0=75.3 kcal REF=TORNENG et al., SPECTROCHIM. ACTA 36A
(1989) 975.} MAX LST SQ ERROR Cp @ 6000 K 0.48%.
C4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 B 52.07456 1
7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2
3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3
-3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4
1120-53-2
C4H4 CYCLOBUTADIENE SIGMA=4 STATWT=1 IA=4.9354 IB=6.5728 IC=11.5082
NU=3140(2),3124,3107,3093,1678(2),1526,1245,1059(2),989(3),722(2),576,534
HF298=431.722+/-8. kJ REF=Burcat G3B3 calc {HF298=385 kJ est. by Dorofeeva}
MAX LST SQ ERROR Cp @ 200 K 0.77%.
C4H4 Cyclobutad T10/06C 4.H 4. 0. 0.G 200.000 6000.000 B 52.07456 1
6.15799403E+00 1.38046928E-02-4.89065781E-06 7.82030467E-10-4.64999095E-14 2
4.88765056E+04-1.02472098E+01 1.66450475E+00 1.28883888E-02 3.00130083E-05 3
-5.09682379E-08 2.22098957E-11 5.06798795E+04 1.59431761E+01 5.19239258E+04 4
81584-01-2
C4H4N Pyrrol-1-yl SIGMA=2 STATWT=2 IA=8.4101 IB=9.5655 IC=17.9757
Nu=3271,3251,3224,3221,1581,1455,1372,1372,1310,1211,1103,1084,1055,944,902,881,
833,821,715,666,546,494 HF298=69.719+/-2. kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 200 K ***1.14%***
C4H4N Pyridyl R T 7/14C 4.H 4.N 1. 0.G 200.000 6000.000 B 66.08130 1
9.56455967E+00 1.37100337E-02-4.92563602E-06 7.95650357E-10-4.76637329E-14 2
3.05922716E+04-2.78072307E+01 7.12951232E-01 1.73878483E-02 4.69371029E-05 3
-8.26955853E-08 3.67546269E-11 3.38297439E+04 2.23581694E+01 3.50837627E+04 4
23303-09-5
C4H4N- Pyridyl-1 anion SIGMA=2 STATWT=1 IA=8.7336 IB=9.1254 IC=17.8590
Nu=3168,3142,3113,3107,1503,1489,1413,1329,1250,1179,1124,1048,1034,893,881,764,
755,697,687,648,610 REF=Burcat G3B3=CCCDBD NIST G3B3 HF298=19.463+/-2. kcal
C4H4N- Pyridyl- T 7/14C 4.H 4.N 1.E 1.G 298.150 6000.000 B 66.08185 1
9.19825061E+00 1.42415375E-02-5.16345770E-06 8.39030373E-10-5.04655164E-14 2
5.39330144E+03-2.60580806E+01-3.56156723E+00 4.77820352E-02-3.24939668E-05 3
4.31341396E-09 3.02498015E-12 9.00935511E+03 4.02813860E+01 9.79410597E+03 4
290-37-9
C4H4N2 PYRAZINE (SIX MEMBERED RING WITH N IN PARA POSITION) SIGMA=4 STATWT=1
IA=12.8266 IB=13.8011 IC=26.6277 NU= 3037,3031,3015,3014,1615,1579,1493,1404,
1337,1215,1227,1074,1010,1003,1001,995,982,935,801,748,695,584,435.7,380.6
REF= C. Melius Database #PJ11 HF298=46.8+-0.3 Kcal REF=Pedley, Nylor & Kirby
Max Lst Sq Error Cp @ 200 K **1.06 %**.
C4H4N2 PYRAZINE T 9/96C 4H 4N 2 0G 200.000 6000.000 B 80.08924 1
0.10551339E+02 0.16036746E-01-0.58863657E-05 0.96422235E-09-0.58315531E-13 2
0.18418344E+05-0.33943388E+02 0.13116930E+01 0.14100415E-01 0.64443831E-04 3
-0.10163885E-06 0.43390536E-10 0.22143754E+05 0.19991866E+02 0.23550540E+05 4
289-95-2
C4H4N2 PYRIMIDINE (SIX MEMBERED RING WITH N IN meta POSITION) SIGMA=2 STATWT=1
IA=13.10379 IB=13.46 IC=26.57 NU=3045,3033,3015,3010,1608,1607.5,1466,1405,
1357,1214,1126,1083,1040,1039,1032,1010,985,978,813.7,704,671,610,411.7,371.3
REF=C.Melius Database #PI11 HF298=47.0+-0.2 Kcal REF=Pedley, Naylor & Kirby
Max Lst Sq Error Cp @ 200 K **1.08 %**.
C4H4N2 PYRIMIDINE T 9/96C 4H 4N 2 0G 200.000 6000.000 B 80.08924 1
0.10431658E+02 0.16150995E-01-0.59292286E-05 0.97133853E-09-0.58749686E-13 2
0.18552038E+05-0.33249214E+02 0.16371390E+01 0.11977423E-01 0.68383238E-04 3
-0.10465037E-06 0.44218587E-10 0.22212482E+05 0.18656416E+02 0.23651183E+05 4
110-61-2
C4H4N2 SUCCINONITRILE NC-CH2-CH2-CN SIGMA=2 STATWT=1 IA=14.7588 IB=28.7459
IC=42.432984 Ir=8.4926 ROSYM=2 V(3)=1329. cm-1 NU=2952,2948,2899,2884,2441,
2439,1374,1354,1316,1304,1108,1096,1083,979,978,898,822,669,511,435,414,287,135
REF=PM3 HF298=209.7+/-0.9 kJ HF0=221.172 kJ REF=Rappaport Westrum & Andrews
JACS 93 (1971),4363 {NIST94 HF298=45. kcal; HF298=50.1 kcal Peddley & Reelance
1977) Max Lst Sq Error Cp @ 6000 K 0.52%
C4H4N2 SuccinonitrT12/03C 4.H 4.N 2. 0.G 200.000 6000.000 B 80.08804 1
1.14626097E+01 1.43425847E-02-5.26374167E-06 8.61140761E-10-5.20073439E-14 2
2.02962879E+04-3.23404065E+01 2.92554100E+00 2.74517845E-02 9.39908894E-06 3
-3.65605156E-08 1.81346873E-11 2.31092217E+04 1.41181715E+01 2.52209691E+04 4
66-22-8 ?
C4H4N2O2 Uracil (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=21.5490 IB=41.6282
IC=63.1771 Nu=3601,3559,3207,3161,1811,1776,1657,1474,1397,1381,1355,1211,
1176,1176,1072,975,960,948,814,762,759,729,682,558,550,533,509,394,380,166,149
HF298=-301.5+/-2.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 {HF298=-303.1
+/-2.3 kJ REF=Nabavian, Sabbah, et al J Chim. Phys 74,(1977),115}
HF298(cr)=-429.6+/-0.6 REF=Dorofeeva & Vogt JCED 54,(2009),1348 Max Lst Sq
Error Cp @ 1300 K 0.49%
C4H4N2O2 Uracil T07/12C 4.H 4.O 2.N 2.G 200.000 6000.000 B 112.08684 1
1.47706965E+01 1.72230248E-02-6.22609063E-06 1.01023607E-09-6.07182357E-14 2
-4.27506007E+04-5.23073076E+01-3.18544039E-03 4.82331790E-02-9.46926706E-06 3
-2.96144409E-08 1.75708629E-11-3.82708841E+04 2.61588175E+01-3.62619084E+04 4
110-00-9
C4H4O FURAN (CY) SIGMA=2 IAIBIC=1448.6 NU=3167,3161,3140,3129,1556,1491,
1384,1267,1180,1140,1066,1040,995,873,871,863,838,745,728,613,603 REF= Chao
et. al, JPCRD 15,(1986),1369 HF298=-8.164 +/-2. kcal REF=Burcat G3B3
{HF298=-8.29 KCAL REF=STULL WESTRUN & SINKE 69} Max Lst Sq Error Cp @ 200 K
**1.24%**.
C4H4O Furan HF2 T05/10C 4.H 4.O 1. 0.G 200.000 6000.000 B 68.07396 1
9.38934815E+00 1.40291272E-02-5.07755291E-06 8.24137746E-10-4.95320289E-14 2
-8.61901204E+03-2.79176954E+01 8.47468962E-01 1.31773848E-02 5.99735711E-05 3
-9.71562635E-08 4.22733668E-11-5.30444911E+03 2.14931050E+01-4.10826086E+03 4
50888-73-8
C4H4O VINYL-KETENE H2C=CHCH=C=O SIGMA=1 STATWT=1 IA=2.0666 IB=35.5806
IC=37.6472 Ir=2.8084 ROSYM=1 [V(3)=3252. cm-1 REF=acrolein in Baadem et al.
Molec. Phys. 98,(2000),329] Nu=3255,3196,3173,3167,2219,1702,1491,1375,1335,
1199,1128,1019,932,886,711,630,561,498,410,167 HF298=22.719 kJ HF0=31.980 kJ
REF=Burcat G3B3 calc. {HF298=1.82 kcal. REF=Zhong & Bozzelli JPC-A 102 (1998),
C4H4O Vin-KETENE A 1/05C 4.H 4.O 1. 0.G 200.000 6000.000 B 68.07396 1
9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2
-1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3
-2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4
290-67-5
C4H4O2 1,4-Dioxin (Hexa-diene-ring) SIGMA=8 STATWT=1 IA=13.4044 IB=15.6292
IC=29.0336 NU=3280,3277,3260,3257,1789,1732,1442,1349,1322,1253,1079,1066,
1042,940,911,876,869,757.2(2),704,544,526,443,89.52 HF298=-20.684+/-2 kcal
REF=Burcat G3B3 {HF298=-86.+/-7 HF0=-71.5 kJ REF=Zhu & Bozzelli JPCRD 32,
C4H4O2 1,4-Diox T08/10C 4.H 4.O 2. 0.G 200.000 6000.000 B 84.07336 1
1.11010783E+01 1.50837927E-02-5.43680529E-06 8.80150287E-10-5.28067550E-14 2
-1.54889120E+04-3.59168913E+01 1.13901852E+00 2.39994474E-02 3.49181376E-05 3
-7.06337202E-08 3.21525259E-11-1.19989261E+04 1.95920771E+01-1.04085335E+04 4
110-17-8
C4H4O4 Fumaric acid trans (1,2-ethylenediformic acid) HO(O)CCH=CHC(O)OH trans
SIGMA=1 STATWT=1 IA=14.5715 IB=88.6357 IC=103.2073 [Ir(-COOH)=5.2975
ROSYM=1 V(3)=1049. cm-1]x2 Ir(OH)=0.14664 ROSYM=1 V(1)=2011. V(2)=3123.
V(3)=192 cm-1 Ir(OH)=.41611 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192 cm-1
Nu=3692(2),3230,3227,1832,1823,1732,1409,l392,1305,1265,1187,1153,1032,974,927,
922,788,712,674,641,604,568,541,368,272 HF298=-166.46 kcal REF=Burcat G3B3
calc HF298(sol)=-811.03+/-0.88 kJ REF=Wilhoit & Shiao J Chem. Eng Data 9,
C4H4O4 HOC(O)CH= T04/08C 4.H 4.O 4. 0.G 200.000 6000.000 B 116.07216 1
1.63596469E+01 1.74069688E-02-7.23104347E-06 1.26982445E-09-8.01884420E-14 2
-9.09464916E+04-5.63401539E+01 8.82980493E-02 5.96583204E-02-4.66648829E-05 3
1.55590075E-08-9.15534755E-13-8.60614319E+04 2.89696859E+01-8.37654462E+04 4
110-02-1
C4H4S THIOPHENE (CY) SIGMA=2 IA=10.5311 IB=15.6737 IC=26.2048 NU=3126,3125,
3098(2),1507,1409,1360,1256,1085,1083,1036,898,872,867,839,751,712,683,608,565,
452 HF298=115.96 kJ REF=Burcat G3B3 {HF298=114.9 kJ REF=Dorofeeva & Gurvich
JPCRD 24,(1995),1351; HF298=116.4 kJ REF=Sunner Acta Chem Scand 17,(1963),728 ;
HF298=115.0+/-1 kJ REF=Hubbard Scott et al JACS 77,(1955),5855} Max Lst Sq
Error Cp @ 200 K 0.99%
C4H4S Thiophene T11/08C 4.H 4.S 1. 0.G 200.000 6000.000 B 84.14056 1
1.03361826E+01 1.31485053E-02-4.75133341E-06 7.70340569E-10-4.62622484E-14 2
9.27498508E+03-3.14802901E+01-5.33957207E-01 3.04279352E-02 1.57128978E-05 3
-5.21636551E-08 2.60142121E-11 1.27054036E+04 2.72259765E+01 1.39466499E+04 4
86181-68-2
N-C4H5 E-1,3-butadiene-1-yl RADICAL CH2=CHCH=CH* STATWT=2 SIGMA=1
IA=1.7022 IB=18.3952 IC=20.0974 Ir=1.69319 V(3)=524 cm-1 ROSYM=1 NU=3267,
3249,3178,3164,3042,1707,1649,1464,1330,1269,1192,1036,960,929,857,810,729,565,
513,299 HF298=86.84 kcal HF0=89.321 kcal REF=Burcat G3B3 calc {HF298=85.97
kcal REF=Krokidis, Frenklach et al Int J Chem Kinet 33,(2001),808-820} Max
C4H5 E-1,3dien1yl T05/04C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1
8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2
4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3
-4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4
108179-96-0
I-C4H5 1,3-Butadiene-2-yl CH2=CHC*=CH2 RADICAL SIGMA=1 STATWT=2 IA=1.9927
IB=19.1243 IC=20.5443 Nu=3279,3183,3154,3134,3098,1929,1518,1480,1398,1210,
1102,1000,941,915,881,737,575,529,494,228,217.5 HF298=75.34 kcal HF0=77.69
kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.49%.
C4H5 1,3-Butadi T05/04C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1
8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2
3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3
-2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4
89829-51-6
C4H5 1,2-Butadiene-4-yl *CH2CH=C=CH2 RADICAL SIGMA=1 STATWT=2 IA=1.9936
3134,3098,1929,1518,1480,1398,1210,1102,1000,941,915,881,737,575,529,494,228
HF298=75.34 kcal HF0=77.69 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @
6000 K 0.49%. The radical is a resonant of 1,3-Butadiene-2-yl CH2=CHC*=CH2
RADICAL and shares the same polynomial.
3315-42-2
C4H5 1-Butayn-3-yl HCC-*CH-CH3 SIGMA=1 STATWT=2 IA=2.1574 IB=19.0950
IC=20.7330 Ir=0.50605 ROSYM=3 [V(3)=2400 cm-1 est.] Nu=3488,3169,3137,3059,
3020,2032,1522,1505,1431,1410,1164,1111,1019,875,602,597,557,420,314,217
HF298=318.432 kJ HF0=327.890 kJ REF=Burcat G3B3 calc {HF298=316.53 kJ
REF=Janoschek & Rossi Int J. Chem. Kinet 2004 G3B3MP2; HF298=295.0+/-9.2 kJ
REF=McMillan & Golden 1982} Max Lst Sq Error Cp @ 1300 K 0.51%
C4H5 1-Butayn-3yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1
9.21572256E+00 1.34939872E-02-4.82517726E-06 7.76676426E-10-4.64039105E-14 2
3.43129071E+04-2.25232815E+01 2.15189267E+00 3.05033422E-02-1.64053256E-05 3
-1.54978415E-11 2.38039347E-12 3.64447930E+04 1.47100046E+01 3.82983108E+04 4
108179-95-9
C4H5 1-Butayn-4-yl HCC-CH2CH2* SIGMA=1 STATWT=2 IA=2.6512 IB=17.9339
2948,2245,1483,1474.5,1364,1210,1094,1055,898,837,620.5,596,527,435.5,209
HF298=89.81+/-2. kcal REF=Burcat G3B3 {No NIST 94} Max Lst Sq Error Cp @
6000 K 0.44%.
C4H5 1-Butayn-4yl T10/13C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1
9.14742675E+00 1.31171343E-02-4.58508051E-06 7.26399139E-10-4.29081515E-14 2
4.14822768E+04-2.01678929E+01 1.19684515E+00 4.06756963E-02-4.17819232E-05 3
2.33234920E-08-5.05113871E-12 4.34048978E+04 1.95123319E+01 4.52442104E+04 4
82252-88-8
C4H5 2-Butayn-4-yl CH3-CC-CH2* Radical SIGMA=1 STATWT=2 IA=0.8133 IB=23.3898
IC=23.6801 Ir=0.18668 ROSYM=3 V(3)=53 cm-1 (as in C2H5) one rotor only.
Nu=3245,3161,3094,3077,3025,2160,1502(2),1494,1443,1277,1070,1046,1043,780,658,
429,389,212,183 HF298=306.085 kJ REF=Burcat G3B3 calc for TS state.
{HF298=305.85 kJ REF=NIST 94; HF298=293.7 kJ REF=McMillen & Golden 1982}
C4H5 2-Butayn-1 T10/06C 4.H 5. 0. 0.G 200.000 6000.000 D 53.08250 1
7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14 2
3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05 3
-3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04 4
64235-83-2 (65114-66-1 for the anion)

C4H5+ DiMethylacetylene rad. cation CH3-CC-CH2*+ SIGMA=1 STATWT=1 IA=0.8274
3133,3075,2976,2234,1529,1470,1406,1374,1352,1102,1056,1038,983,791,467,352,217,
193 HF298=1083.0+/-8. kJ REF=Burcat G3B3 thermal Electron Conv. Max Lst Sq
Error Cp @ 1300 K 0.54%.
C4H5+ CH3-CC-CH2*T 1/12C 4.H 5.E -1. 0.G 298.150 6000.000 B 53.08195 1
7.48130136E+00 1.48762497E-02-5.28011858E-06 8.45294965E-10-5.03001946E-14 2
1.26869750E+05-1.24328585E+01 4.55613562E+00 1.39573025E-02 1.35058238E-05 3
-2.35022920E-08 9.35545723E-12 1.28198153E+05 5.06386948E+00 1.30254218E+05 4
180281-14-5
C4H5+ Methyl-2-Allenyl rad cation CH3-C*=C=CH2+ This cation is resonating with
CH3-CC-CH2*+ and therefore have the same values and polynomial.
109-97-7
C4H5N PYRROLE (CY) (AZOLE, IMIDOLE) SIGMA=2 IAIBIC=1586.5 NU=3527,3148,3140,
3125,3116,1530,1467,1422,1382,1287,1144,1134,1074,1048,1016,881,869,865,826,721,
710,618,601,474 HF298=108.18+/-0.81 kJ REF=Das et.al JPCRD 22,(1993),659
{HF298=108.3+/-0.50 REF=Scott et al JPC 71,(1967),2263} Max Lst Sq Error Cp @
200 **1.2%**
C4H5N Pyrole cy T05/10C 4.H 5.N 1. 0.G 200.000 6000.000 B 67.08924 1
9.77286255E+00 1.61108953E-02-5.76890986E-06 9.29714469E-10-5.56031571E-14 2
8.26312630E+03-2.96668908E+01 3.85608019E-01 1.89432671E-02 5.26739469E-05 3
-9.14600777E-08 4.04462150E-11 1.17503271E+04 2.37953089E+01 1.30109892E+04 4
5500-21-0
C4H5N CYCLOPROPANE CARBONITRILE C3H5-CN SIGMA=1 IA=5.2966 IB=24.588 IC=25.939
NU=222(2),527,543,736,808,821,880,941,1049,1070,1088,1125,1180,1195,1344,1442,
1468,2264,3040,3044,3052,3094,3120 REF=Dubnikova & Lifshitz J. Phys. Chem 102,
(1998),5876-5885 HF298=44.0+/-0.2 kcal REF=Fuchs Hallman Perlman
Canad. J. Chem. 60 (1982),1832. {HF298=44.412+/-2 kcal REF=Burcat G3B3}
C4H5N Cy-C3H5-CN T09/10C 4.H 5.N 1. 0.G 200.000 6000.000 B 67.08924 1
9.60415450E+00 1.64051716E-02-5.90335117E-06 9.54135101E-10-5.71659577E-14 2
1.75974827E+04-2.64409219E+01 2.25946129E+00 1.66431512E-02 4.50395841E-05 3
-7.61575409E-08 3.32182884E-11 2.04650358E+04 1.59700026E+01 2.21415333E+04 4
71-30-7
C4H5N3O Cytosine Cy (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=21.1752
IB=41.7696 IC=62.9139 Ir(OH)=0.13901 ROSYM=1 V(3)=1200. cm-1 Ir(NH2)=0.31245
ROSYM=2 V(3)=1400. cm-1 Nu=3725,3674,3549,3160,3112,1635,1612,1586,1510,1458,
1389,1332,1288,1223,1116,1085,989,988,976,818,796,786,723,593,568,555,506,487,
447,387,336,[219,188 int. rot] HF298=-69.5+/-3.5 kJ REF=Dorofeeva & Vogt JCED
54,(2009),1348 Results do not agree with Dorofeeva's calculations under 1000 K
HF298(cr)=-221.3+/-2.3 kJ REF=Wilson et al JCT 11,(1979),911 Max Lst Sq Error
Cp @ 6000 K 0.43%
C4H5N3O Cytosine T07/12C 4.H 5.O 1.N 3.G 200.000 6000.000 B 111.10212 1
1.62821475E+01 1.72314173E-02-6.13327241E-06 9.85189263E-10-5.88090559E-14 2
-1.53587746E+04-6.02942404E+01-2.36611493E+00 6.59620750E-02-3.89570538E-05 3
-8.05877787E-09 1.17265442E-11-1.02306595E+04 3.62729431E+01-8.35888104E+03 4
1000777-77-4
C4H5O 1-Ethyl Ketene Radical *CH2CH2CH=C=O SIGMA=1 STATWT=2 IA=4.0699
IB=35.0019 IC=35.4406 Ir(*CH2-)=0.819746 ROSYM=2 V(3)=950. cm-1
Ir(O=C=CH-)=3.2806 ROSYM=1 V(3)=524.6 cm-1 (as C4H7) Nu=3273,3207,3167,3035,
2966,2223,1491,1478,1427,1351,1222,1150,1097,1040,989,779,627,578,519,464,350,
200.5 HF298=28.459 kcal REF=Elke Goos DLR G3B3 calc. Max Lst Sq Error Cp @
6000 K 0.47%.
C4H5O *CH2CH2CH T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 B 69.08190 1
1.01609345E+01 1.47617667E-02-5.26038876E-06 8.40483800E-10-4.98773502E-14 2
1.00765901E+04-2.20897851E+01 3.64261700E+00 3.04101030E-02-1.44227704E-05 3
-3.09264575E-09 3.91561502E-12 1.20150506E+04 1.21896816E+01 1.43210431E+04 4
72241-16-8
C4H5O 2-Ethyl Ketene Radical CH3CH*CH=C=O SIGMA=1 STATWT=2 IA=2.1699
Ir(-CH=C=O)=3.6068 ROSYM=1 V(3)=524.6 cm-1 Nu=3197,3166,3104,3037,3004,2183,
1533,1501,1477,1444,1309,1211,1123,1090,1018,921,708,621,568,390,280,168
HF298=16.133 kcal REF=Elke Goos DLR G3B3 calc. Max Lst Sq Error Cp @ 6000 K
0.54%.
C4H5O CH3CH*CH= T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 B 69.08190 1
9.18017936E+00 1.57953829E-02-5.67758392E-06 9.12744142E-10-5.43932619E-14 2
4.08859688E+03-1.69925107E+01 6.24331617E+00 9.70875403E-03 3.13675787E-05 3
-4.51741386E-08 1.80108189E-11 5.62906522E+03 1.70466029E+00 8.11839447E+03 4
N/A (13095-94-8 for the anion)

C4H5O2 E-Crotoate Radical (2-Butenoic acid radical E) CH3CH=CHC(O)O* SIGMA=1
STATWT=2 IA=7.4403 IB=44.0127 IC=50.9355 Ir(CH3)=0.51547 ROSYM=3 V(3)=411.
cm-1 Ir(C(O)O*)=3.9185 ROSYM=1 V(3)=272. cm-1 Nu=3198,3170,3135,3091,3042,
1726,1586,1511,1504,1439,1345,1311,1183,1121,1087,1009(2),916,835.5,655,644,475,
383,204.6,189.5 HF298=-29.493+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @
6000 K 0.55%.
C4H5O2 E-croto T12/11C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1
1.07322448E+01 1.73130297E-02-6.28874865E-06 1.01899887E-09-6.10775242E-14 2
-1.97374343E+04-2.51812280E+01 6.52223781E+00 2.60860282E-03 6.93596600E-05 3
-9.28991666E-08 3.71231132E-11-1.73486469E+04 2.79070012E+00-1.48413691E+04 4
202933-33-3
C4H5O2 1-Propenyl,3-methoxy-3-oxo- Radical (Methyl 2-Propenoate-3-yl radical;
Methyl-Acrylate Radical) *CH=CHC(O)-OCH3 SIGMA=1 STATWT=2 IA=8.1605
IB=34.5379 IC=42.1686 Ir(CH3)=.52519 ROSYM=3 V(3)=411. cm-1
Ir(*CH=CH-)=2.7005 ROSYM=1 V(3)=1049. cm-1 Nu=3272,3183,3172,3158,3075,1810,
1665,1524,1512,1491,1299,1223,1196,1185,1034,968,908,847,798,658,594,459,326,
214,196 HF298=-13.397 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp
@ 6000 K 0.49%
C4H5O2 MeAcrilatR T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1
1.15665012E+01 1.63091682E-02-5.83672624E-06 9.36399742E-10-5.57705027E-14 2
-1.17442606E+04-3.02232356E+01 4.90339692E+00 2.03985323E-02 2.46764740E-05 3
-4.83908812E-08 2.13320504E-11-9.24264901E+03 7.55336556E+00-6.74159367E+03 4
35545-36-9
C4H5O2 2-Methyl Acrylate Radical CH2=C*-C(O)-OCH3 SIGMA=1 STATWT=2 IA=9.1136
IB=36.7788 IC=44.5197 Ir(CH3)=.52354 ROSYM=3 V(3)=411 cm-1 Ir(CH3O-)=4.07508
ROSYM=1 V(3)=900. cm-1 Ir(CH2=C*-)=.79678 ROSYM=1 V(3)=950. cm-1 Nu=3182,
3160,3144,3088,3072,1860,1707,1524,1511,1488,1444,1234,1214,1182,1034,954,897,
858,694,588,542,327,259,182 HF298=-13.695 kcal REF=Elke Goos DLR G3B3 calc
C4H5O2 C2H=C*C( T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1
1.14690690E+01 1.60272956E-02-5.78583503E-06 9.33383554E-10-5.57684757E-14 2
-1.16937454E+04-2.66593239E+01 5.43293120E+00 2.52565596E-02 1.51671179E-06 3
-1.89253734E-08 9.30731552E-12-9.61434944E+03 6.43511609E+00-6.89155224E+03 4
107-00-6
C4H6 1-Butayne Ethylacetylene HCC-C2H5 Calc. from TRC Table 10/93 to 1500 K and
extrapolated using Wilhoit's polynomials 800-6000 K. HF298=165.2 kJ HF0=178.8 kJ
REF=TRC 10/93 {HF298=165.385+/-0.83 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @
2500 K 0.44%
C4H6 1 butyne L10/93C 4.H 6. 0. 0.G 200.000 6000.000 C 54.09044 1
7.81179394E+00 1.79733772E-02-6.61044149E-06 1.05501491E-09-6.19297169E-14 2
1.61770171E+04-1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06 3
-2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04 4
503-17-3
C4H6 2-BUTAYN (DIMETHYLACETYLENE) STATWT=1 SIGMA=2 IA=1.0605 IB=IC=25.0029
Ir=0.2620 ROSYM=3 [V(3)=25. cm-1 REF=B3LYP] (ONE ROTATION ONLY) NU=213(2),
371(2),725,1125,1029(2),1050(2),1380(2),1448(2),1468(2),2270,2916,2966(2),
2976(3) REF=YOST OSBORNE GARNER JACS 63,(1941),3492 HF298=34.97 kcal
REF= Stull, Westrum & Sinke 1969 {HF298=146.314+/-4. kJ REF=Burcat G3B3 calc;
HF298=145.767+/-0.769 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 1300 K 0.60 %.
C4H6 Dimethyl Ac A 1/05C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1
7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14 2
1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 3
-6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 4
106-99-0
1,3-C4H6 1,3-BUTADIENE CH2=CH-CH=CH2 SIGMA=2 STATWT=1 IA=1.9937 IB=19.0347
IC=21.0184 Ir=1.79466 V(3)=524 cm-1 ROSYM=1 HF298=26.49 kcal NU=3246(2),
3164.5(2),3158,3147,1730,1677,1496,1435,1331,1329,1241,1065,1011,1004,932,928,
907,782,540,516,297 REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.58%.
C4H6 1,3-butadi T05/04C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1
7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2
9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3
-8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 4
590-12-2
C4H6 1,2-Butadiene CH2=C=CH-CH3 SIGMA=2 STATWT=1 Ia=2.4309 IB=20.1467
IC=21.4816 Ir=0.50734 V(3)=1230. ROSYM=3 Nu=3206,3144,3139,3129,3089,3039,
2078,1533,1514,1501,1435,1385,1164,1106,1072,1038,901,887,869,580,541,355,215
HF298=38.555 kcal REF=Burcat G3B3 {HF298=38.77 kcal REF=Prosen Maron & Rosini
J. Res NBS 46,(1951),106-112} Max Lst Sq Error Cp @ 6000 K 0.53%.
C4H6 1,2-butadi T07/04C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1
8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14 2
1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 3
-4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 4
822-35-5
C4H6 CYCLOBUTENE STATWT=1 SIGMA=2 IAIBIC=550*10E-117 NU=3063,2941,1564,
1448,1185,1113,981,883,2955,1142,1000,909,327,3056,2934,1430,1294,1212,1013,890,
2961,1074,846,636 HF298=156.7 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15(1986)
437. {HF298=156.88+/-1.48 REF=ATcT A} Max Lst Sq Error Cp @ 200 K ** 1.41%**
C4H6 cyclo- g 8/00C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1
7.84858086E+00 1.80812930E-02-6.53186893E-06 1.05842182E-09-6.35254402E-14 2
1.46153466E+04-2.08980502E+01 2.91633480E+00-3.20585234E-03 1.00263587E-04 3
-1.34248191E-07 5.46670225E-11 1.74732235E+04 1.24816831E+01 1.88465706E+04 4
6142-73-0
C4H6 MethyleneCycloPropane CH2=(C-CH2-CH2-) SIGMA=2 STATWT=1 IA=4.3014
IB=12.2496 IC=15.4360 REF=Burcat G3B3 Nu=3010,3002,1743,1437,1410,1036,1002,
723,3051,1144,937,616,3071,1072,889,748,360,3086,2999,1353,1174,1125,792,290
REF=Mitchell Merritt Spectrochim Acta 27A,(1971),1609 exper HF298=2001+/-2. kJ
REF=Wiberg Fenoglio JACS 90,(1968),3395 {HF298=192.7+/-8. kJ REF=Burcat G3B3}
C4H6 CH2=(CCH2CH2)T 9/15C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1
8.55486074E+00 1.72372200E-02-6.17736627E-06 9.95587026E-10-5.95285143E-14 2
1.99339457E+04-2.33150717E+01 1.75007180E+00 1.51267760E-02 4.91537637E-05 3
-8.00990941E-08 3.46192556E-11 2.26881601E+04 1.64974884E+01 2.41746056E+04 4
13676-58-9
C4H6CL2 1,4-DICHLOROBUTENE-1 CHCl=CH-CH2CH2CL SIGMA=1 STATWT=1 IA=17.2655
IB=98.3223 IC=110.5489 Ir(CH2CL)=14.1636 ROSYM=1 V3=1341. cm-1 REF=Ruscic &
Burcat Ir(CHCL=CH-)=8.9068 ROSYM=1 [V3=1420.cm-1 est from C3H7Br and C3H7Cl in
Bornstein Group II Molec. & Radicals Springer 2002 p.212] Nu=3232,3179,3161,
3106,3095,3016,1715,1512,1498,1389,1355,1332,1294,1248,1193,1090,1043,976,937,
880,818,783,663,471,391,319,231,169 HF298=-51.882 kJ HF0=-34.587 kJ REF=Burcat
G3B3 calc {HF298=-13.9 KCAL est. REF=Weissman & Benson Prog Energy Comb. Sci.
C4H6Cl2 1,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 B 124.99584 1
1.40516768E+01 1.60921842E-02-5.80441963E-06 9.39283307E-10-5.63156326E-14 2
-1.22360631E+04-4.07945919E+01 4.62931051E+00 2.13073668E-02 4.38338745E-05 3
-8.04356336E-08 3.58874909E-11-8.81241814E+03 1.23974998E+01-6.23988666E+03 4
760-23-6
C4H6CL2 3,4-DICHLOROBUTENE-1 CH2=CH-CHCl-CH2Cl SIGMA=1 STATWT=1 IA=24.4567
IB=63.7650 IC=84.7048 Ir(CH2Cl)=11.5823 ROSYM=1 [V3=1341. cm-1 REF=Ruscic
Burcat] Ir(CH2=CH-)=3.089 ROSYM=1 [V(3)=1420.cm-1 est from C3H7Br and C3H7Cl
in Bornstein Group II Molec. & Radicals Springer 2002 p.212] Nu=3263,3195,
3184,3170,3127,3098,1737,1508,1468,1368,1337,1336,1259,1196,1097,1076,1026,
1006,964,853,753,708,662,502,357,299,250,189 HF298=-53.572 kJ HF0=-36.121 kJ
REF=Burcat G3B3 calc {HF298=-16.5 kcal est. REF=Weissman & Benson Prog Energy
Comb. Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.54%.
C4H6Cl2 3,4-Dich A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 B 124.99584 1
1.40848232E+01 1.62550619E-02-5.81516500E-06 9.32238501E-10-5.54701708E-14 2
-1.24076239E+04-4.17350351E+01 4.06180136E+00 2.62058396E-02 3.31510353E-05 3
-7.07152661E-08 3.26980783E-11-8.98755786E+03 1.37617837E+01-6.44318619E+03 4
643-97-0
C4H6N4O12 1,2,3,4-Erythritol Tetra Nitrate (ETN) SIGMA=4 STATWT=1 IA=211.6817
IB=352.7107 IC=494.6690 [Ir(-ONO2)=12.28 ROSYM=1 V(3)=150. cm-1]x4 Nu=3160,
3154,3136,3101,3097,3093,1793,1783,1777(2),1516,1467,1429,1416,1403,1390,1376,
1349,1340,1331,1322,1307,1269.5,1246,1156,1112,1098,1072,1063,1030,961.5,929,
909,872,852,842,832,761,758,753(2),747,711,696,653,621,614,593,559.5,545,484,
434.5,370,329,302,282,240,223,192,172,144,112,95.4,78.8,67.4,65.5,61.32,46.62,
[44.88,32.81,27.20,20.25 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-107.00
kcal REF=Green RMG 2013 {HF298=-108.1 kcal REF=NIST94; HF298=101.8 kcal
REF=Thergas (Yoneda's method)} Max Lst Sq Error Cp @ 1300 K 0.50%.
C4H6N4O12 ETN T 1/16C 4.H 6.N 4.O 12.G 200.000 6000.000 B 302.11020 1
3.86742320E+01 3.17026390E-02-1.18819264E-05 1.97266532E-09-1.20401404E-13 2
-6.99988876E+04-1.54986670E+02 8.23613940E+00 7.55533325E-02 4.64314511E-05 3
-1.32897268E-07 6.30235532E-11-5.98352419E+04 1.14354988E+01-5.38441832E+04 4
473796-67-7
C4H6N8O8 BiCycloOctogen, BCHMX, cis-2,4,6,8-Tetranitro-1H,5H-2,4,6,8-tetraaza-
bicyclo [3,3,0] octane SIGMA=8 STATWT=1 IA=192.1545 IB=244.6148 IC=374.7395
[Ir(NO2)=5.702 ROSYM=2 V(3)=150. cm-1]x4 Nu=3197(2),3183,3180,3063(2),
1712(2),1681,1678,1545,1534,1425,1411,1397,1384,1365,1340,1321(2),1309,1301,
1248,1240,1231,1224,1210,1190,1144,1117,1085.7(2),991,972,944,913,905,874(2),
837,784(2),773,768,756.5(2),730,646.7(2),590.5(2),582,484,452,380,377,354,319,
294,271,221,203,178,152,115,103,92,85 HF298=55.41 kcal REF=Burcat PM3 MOPAC
2000 HF298(s)=172.3 kJ REF=Kozyrev Sysolyatin Sakovich Combust Explo Shock
Waves 42,(2006),486 Max Lst Sq Error Cp @ 1300 K 0.57%.
C4H6N8O8 BCHMX T12/13C 4.H 6.N 8.O 8.G 200.000 6000.000 C 294.13956 1
3.55615335E+01 3.63984576E-02-1.38859138E-05 2.32255608E-09-1.42243253E-13 2
1.21662195E+04-1.52236704E+02 6.33396784E+00 6.13072080E-02 9.79806912E-05 3
-1.89247092E-07 8.38796149E-11 2.27385819E+04 1.16691985E+01 2.78832355E+04 4
20334-52-5
C4H6O Ethyl Ketene CH3CH2CH=C=O SIGMA=1 STATWT=1 IA=4.3897 IB=36.3897
IC=36.8630 Ir(CH3)=0.5186 ROSYM=3 V(3)=1264. cm-1 Ir(C2H5-CH)=4.3233 ROSYM=1
V(3)=1420. cm-1 Nu=3197,3126,3115,3081,3048,3034,2223,1535,1525,1514,1444,1439,
1361,1298,1172,1116,1094,1020,892,784,627,576,518,340,272 HF298=-21.105 kcal
REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.53%
C4H6O H3CCH2CH=C T05/08C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
1.01126741E+01 1.75781585E-02-6.32511961E-06 1.01861813E-09-6.07899499E-14 2
-1.52164935E+04-2.56209931E+01 3.23610490E+00 2.32108989E-02 2.16181248E-05 3
-4.71002349E-08 2.13586475E-11-1.27248836E+04 1.29610596E+01-1.06203877E+04 4
598-26-5
C4H6O DiMethylKetene (CH3)2C=C=O SIGMA=2 STATWT=1 IA=2.1424 IB=18.8979
IC=20.5149 [Ir(CH3)=0.5206 ROSYM=3 V(3)=1225 cm-1]x2 Nu=3127(2),3073(2),
3026(2),2217,1549,1524,1515,1503,1453,1434,1421,1221,1107,1045,1011,1004,740,
682,449,314,274,[176(2) int. rot],172 HF298=-90.981+/-8 kJ REF=Burcat G3B3
{HF298=-89.5+/-2.8 kJ REF=Simmie Curran ChemPhysChem 9,(2008),700} Max Lst Sq
Error Cp @ 6000 K 0.53%.
C4H6O (CH3)2C=C T11/14C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
9.79624882E+00 1.77819088E-02-6.34098862E-06 1.01841693E-09-6.07421267E-14 2
-1.53732444E+04-2.63444155E+01 4.09033484E+00 2.20441899E-02 1.60350445E-05 3
-3.59975576E-08 1.60228322E-11-1.32198699E+04 5.93810885E+00-1.09424464E+04 4
1708-29-8
C4H6O 2,5-DIHYDROFURAN (1-OXOLENE CY) SIGMA=2 STATWT=1 IA=10.4835 IB=10.6536
IC=20.0845 Nu=3241,3218,3010,3007,2997,2989,1709,1559,1546,1413,1386,1341,1232,
1182,1130,1127,1072,1041,996,951,925,919,812,756,682,390,116 HF298=-15.275+/-2.
kcal REF=Burcat G3B3 {HF298=-108.78 kJ REF=Kudchadker, Kudchadker & Wilhoit
TRC 1978 Key Chemicals Data Book- Furan, Dihydrofuran, Tetrahydrofuran} Max Lst
Sq Error Cp @ 200 K ***1.16%***.
C4H6O 2,5-DHFuran T09/10C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
8.76789044E+00 1.99199650E-02-7.19167907E-06 1.16503221E-09-6.99166946E-14 2
-1.23841349E+04-2.43387951E+01 3.77769723E+00-4.57592207E-03 1.08978332E-04 3
-1.43152616E-07 5.75638012E-11-9.31666661E+03 1.02405734E+01-7.68663457E+03 4
123-73-9
C4H6O trans Crotonaldehyde CH3-CH=CH-CH=O SIGMA=1 STATWT=1 IA=2.5444
3128,3085,3038,2890,1798,1722,1512,1506,1442,1436,1342,1292,1176,1102,1082,1036,
1010,951,796,544,461,297,207,204 REF=Burcat G3B3 HF298=-101.94+/-0.49 kJ
REF=Steele et al J Chem Eng Data 47(4),(2002),667 {HF298=-105.261+/-8. kJ
REF=Burcat G3B3} HF298(solid)=-139.77+/-0.48 kJ REF=Steele et al ibid. Max
C4H6O Crotonaldeh T 2/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
9.52747356E+00 1.86044436E-02-6.67091878E-06 1.07555931E-09-6.43292845E-14 2
-1.68016775E+04-2.45930087E+01 4.53926205E+00 1.18589315E-02 4.70236194E-05 3
-6.91988732E-08 2.82492887E-11-1.44330048E+04 6.10898503E+00-1.22604940E+04 4
78-94-4
C4H6O cis-Methyl Vinyl Keton cis-CH3C(O)CH=CH2 SIGMA=1 STATWT=1 IA=9.4247
IB=19.7573 IC=28.6604 Ir(CH3)=0.5186 ROSYM=2 V(3)=3000.cm-1
Ir(-CH=CH2)=1.7946 ROSYM=1 V(3)=2000. cm-1 Nu=3248,3187,3169,3163,3115,3051,
1779,1701,1492,1486,1454,1398,1310,1275,1074,1051,1044,984,948,765,696,538,488,
428,280,[136,131 int rot] HF298=-27.33+/-2. kcal REF=Burcat G3B3 {HF298=-27.5
+/-2.6 kcal REF=Guthrie Can J Chem 56,(1978),962; HF298=-26.1+/-0.5 kcal
REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs.jpca 5b10984}
C4H6O cis MVK T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
1.12344400E+01 1.66857869E-02-5.99141532E-06 9.66147739E-10-5.78333791E-14 2
-1.89013763E+04-3.34159921E+01 2.98852451E+00 2.04971182E-02 3.56246580E-05 3
-6.38395109E-08 2.75663362E-11-1.57565701E+04 1.36212503E+01-1.37529115E+04 4
N/A
C4H6O trans-Methyl Vinyl Keton trans-CH3C(O)CH=CH2 SIGMA=1 STATWT=1
IA=8.2224 IB=21.0851 IC=28.7885 Ir(CH3)=0.5186 ROSYM=2 V(3)=3000.cm-1
Ir(-CH=CH2)=1.7946 ROSYM=1 V(3)=2000. cm-1 Nu=3259,3175,3168,3160,3100,3041,
1797,1689,1487,1477,1442,1394,1332,1204,1085,1048,1031,1001,962.5,784,687,600,
414,270,[123,110 int rot] HF298=-26.9+/-2. kcal REF=Burcat G3B3 {HF298=-16.1
+/-0.5 kcal REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs.
jpca 5b10984} Max Lst Sq Error @ 6000 K 0.52%.
C4H6O trans MVK T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
1.12612487E+01 1.66725051E-02-5.98909607E-06 9.66036462E-10-5.78376231E-14 2
-1.87026065E+04-3.36001848E+01 3.13506205E+00 1.90386808E-02 3.99019547E-05 3
-6.86767851E-08 2.94539441E-11-1.55481756E+04 1.30581513E+01-1.35365283E+04 4
59120-04-6
C4H6O trans 1,3-Butadien-2-ol CH2=C(OH)CH=CH2 SIGMA=1 STATWT=1 IA=8.5845
IB=19.8346 IC=28.2440 Ir(OH)=0.1469 ROSYM=1 V(3)=2000. Ir(-CH=CH2)=1.7946
ROSYM=1 V(3)=3000. cm-1 Nu=3805,3284,3248,3190,3183,3158,1736,1679,1470,1436,
1366,1318,1242,1058,1021,986,921,854,829,762,723,585.5,453,436,377,[257,153 int
rot] HF298=-15.997+/-2 kcal REF=Burcat G3B3 {HF298=-18.4+/-1.2 kcal
REF=Turechek Tetrahedron Lett 25,(1984),5133; HF298=-16.3+/-0.5 kcal
REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs.jpca 5b10984}
C4H6O trans Enol T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1
1.17568770E+01 1.62957646E-02-5.86745770E-06 9.47794368E-10-5.68012244E-14 2
-1.33808588E+04-3.61322949E+01 5.32202847E-01 3.47944440E-02 9.07363332E-06 3
-4.26890292E-08 2.13649260E-11-9.76102764E+03 2.46259582E+01-8.04995700E+03 4
107-93-7
C4H6O2 Crotonic acid (2-Butenoic acid E) CH3CH=CHC(O)OH SIGMA=1 STATWT=1
Ir(-COOH)=5.7259 ROSYM=1 V(3)=1400. cm-1 Nu=3695,3203,3177,3129,3086,3038,
1824,1732,1514,1507,1440,1406,1337,1295,1185,1124,1090,1015,994,909,856.5,728,
653,607,465,393.5,217,198 HF298=-363.184+/-8. kJ REF=Burcat G3B3 {HF298=-362.75
kJ REF=NIST 94; HF298=-351.4 kJ E and HF298=-347. kJ Z REF=Liebmann 1988}
C4H6O2 E-croto T12/11C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1
1.25067898E+01 1.79507069E-02-6.45643374E-06 1.04141105E-09-6.22628191E-14 2
-4.92096261E+04-3.74168332E+01 3.40323244E+00 2.69846381E-02 2.63698041E-05 3
-5.87466892E-08 2.69692257E-11-4.60243863E+04 1.31927575E+01-4.36807162E+04 4
96-33-3
C4H6O2 Methyl acrylate Methyl Propeonate CH2=CHC(O)OCH3 SIGMA=1 STATWT=1
IA=8.1922 IB=36.2227 IC=43.8857 Ir(CH3)=.52625 ROSYM=3 V(3)=411. cm-1
Ir(CH3O)=3.7003 ROSYM=1 V(3)=900. cm-1 Ir(CH2=CH-)=3.2070 ROSYM=1 V(3)=2575.
cm-1 Nu=3267,3211,3180,3177,3146,3073,1810,1714,1525,1513,1494,1454,1343,1242,
1216,1186,1089,1039,1032,996,874,820,669,532,475,342,222 HF298=-73.945 kcal
REF= ElkeGoos DLR G3B3 calc {HF298=-333.0 kJ REF=Hall & Baldt JACS 93(1971),
140.} HF298(liq)=-362.2 kJ REF=Hall & Baldt ibid Max Lst Sq Error Cp @ 6000 K
0.55%
C4H6O2 Meacrylat T04/08C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1
1.15357535E+01 1.89931329E-02-6.93407171E-06 1.12351670E-09-6.72766756E-14 2
-1.41825164E+04-3.01820028E+01 5.96485777E+00 1.07555138E-02 5.46329832E-05 3
-7.82888217E-08 3.15865217E-11-1.14928378E+04 4.31180328E+00-8.89348861E+03 4
431-03-8
C4H6O2 Diacetyl (2,3-Butane-dione) SIGMA=2 STATWT=1 IA=15.9534 IB=250199
IC=39.9448 [Ir(CH3)=0.5308 ROSYM=3 V(3)=272.cm-1 as in acetone]x2
Ir(CH3CO)=4.1896 ROSYM=1 V(3)=1234. cm-1 Nu=3176(2),3122(2),3064(2),1811(2),
1493,1488,1486(2),1418,1412,1294,1144,1078,1023,972,918,688,625,542,524,363,347,
239.5 HF298=-325.492+/-0.987 kJ REF=ATcT A {HF298=-326.535+/-0.8 kJ
REF=ATcT C 2011; HF298=-323.724 kJ REF=Burcat G3B3; HF298=-326.8 kJ
REF=Nicholson & Swarc J Chem Soc (1954),2767} HF298(liq)=-364.908+/-0.637 kJ
REF=ATcT A Max Lst Sq Error Cp @ ^000 K 0.54%
C4H6O2 Diacetyl T06/07C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1
1.09593258E+01 1.91581931E-02-6.91564891E-06 1.11637904E-09-6.67442669E-14 2
-4.41133570E+04-2.76255199E+01 5.68608133E+00 1.55041261E-02 3.82143597E-05 3
-5.99462856E-08 2.47932233E-11-4.17627426E+04 4.02905494E+00-3.91474663E+04 4
110-15-6
C4H6O4 Butanedioic acid (Succinic acid) HO-C(O)CH2CH2C(O)-OH SIGMA=2 STATWT=1
IA=15.2227 IB=91.5516 Ic=104.8300 [Ir(OH)=0.1469 ROSYM=1 v(3)=258.8 cm-1]x2
[Ir(-COOH)=5.7259 V(3)=1400. cm-1]x2 Ir(-CH2COOH)=13.0241 ROSYM=1 V(3)=1400
cm-1 Nu=3687(2),3119,3102,3080,3073,1848,1842,1492,1489,1455,1410,1341,1316,
1286,1197,1183,1157,1088,1054,925,875,812,684,673,654,600,541,519,506,360
REF=Burcat G3B3 calc. HF298=-817.729+/-0.591 kJ REF=ATcT A {HF298=-824.83
+/-8. kJ REF=Burcat G3B3; HF298(liq)=-940+/-0.132 kJ REF=ATcT A} Max Lst Sq
Error Cp @ 200 K 0.56%
C4H6O4 Succinic acT05/07C 4.H 6.O 4. 0.G 200.000 6000.000 B 118.08804 1
1.67631017E+01 1.78578040E-02-6.52751917E-06 1.06243890E-09-6.38773854E-14 2
-1.05463563E+05-5.26829332E+01 3.85820739E+00 3.29418953E-02 3.48422115E-05 3
-7.99212554E-08 3.73708892E-11-1.01131654E+05 1.83278348E+01-9.83496321E+04 4
110-22-5
C4H6O4 Diacetylperoxide CH3-CO-O-O-CO-CH3 SIGMA=2 STATWT=1 Calculated and
extrapolated 2000-6000 K from original tables using Wilhoit's Polynomials
HF298=-500+/-10.0kJ REF=Dorofeeva et al. JPCRD 30,(2001),475. Max Lst Sq
Error Cp @ 2300 K 0.80 %.
CH3CO-OO-CO-CH3 T 8/03C 4.H 6.O 4. 0.G 200.000 6000.000 C 118.08804 1
1.47808728E+01 2.21808904E-02-8.32215014E-06 1.39901235E-09-8.64737754E-14 2
-6.68299981E+04-4.65855726E+01 3.60213807E+00 3.52492892E-02 2.10387409E-05 3
-5.57591215E-08 2.58211049E-11-6.28644087E+04 1.54613635E+01-6.01358348E+04 4
627-51-0
C4H6S Divinyl-sulfur C2H3-S-C2H3 SIGMA=2 STATWT=1 IA=4.9213 IB=42.1489
IC=46.0318 [Ir(C2H3)=1.79466 ROSYM=1 V(3)=524. cm-1]x2 Nu=3253.2(2),3188,
3184,3068.2(2),1686,1667,1441.5,1434,1318.5,1303,1068,1045,998,991,910.7(2),727,
721,622,586,396,387,178 HF298=39.834+/-2. kcal REF=Burcat G3B3 {HF298=25.33
+/-1. kcal REF=Webbook 1989} Max Lst Sq Error Cp @ 6000 K 0.48%.
C4H6S C2H3-S-C2H3 T 4/14C 4.H 6.S 1. 0.G 200.000 6000.000 B 86.15644 1
1.06413671E+01 1.67855293E-02-5.91593515E-06 9.40306247E-10-5.57323284E-14 2
1.53941766E+04-2.52690165E+01 4.46450349E+00 2.10610948E-02 2.18712944E-05 3
-4.53948277E-08 2.03934702E-11 1.76647906E+04 9.56280943E+00 2.00451327E+04 4
1708-32-3
C4H6S 2,5-DIHYDROTHIOPHEN SIGMA=2 STATWT=1 IA=12.7833 IB=17.7847 IC=29.5201
Nu=3205,3183,3084(2),3051(2),1727,1519,1515,1378,1308,1269,1157,1153,1145,
978(2),962,956,917,825,709,684,634,515,379,107.6 HF298=85.872 kJ REF=Burcat
G3B3 {HF298=86.9 kJ REF=DOROFEEVA & GURVICH JPCRD 24,(1995),1351; HF298=87.3
+/-1.2 kJ REF=Davies @ Sunner Acta Chem. Scand. 16,(1962),1870} Max Lst Sq
Error Cp @ 200 K 0.92%.
C4H6S 2,5-dihydro T11/08C 4.H 6.S 1. 0.G 200.000 6000.000 B 86.15644 1
9.89336841E+00 1.87378997E-02-6.72430231E-06 1.08492918E-09-6.49267637E-14 2
5.44631693E+03-2.87652992E+01 1.98862196E+00 1.54518509E-02 5.98446831E-05 3
-9.50791936E-08 4.07210059E-11 8.68827016E+03 1.76985354E+01 1.03280188E+04 4
2669-61-6
C4H7 tt-1-Butene-1-yl *CH=CHCH2CH3 SIGMA=1 STATWT=2 IA=3.4110 IB=19.5128
IC=20.1897 Ir(CH3)=0.511592 ROSYM=3 V(3)=1049.3 cm-1 Ir(C2H5)=2.0821
ROSYM=2 V(3)=524.6 cm-1 NU=3257,3124,3115,3090,3047,3030,3023,1696,1536,1527,
1512,1435,1365,1309,1270,1150,1100,1030,920,828,801,782,655,420,331
HF0=62.8 =/-0.75 kcal HF0(cc)=63.3+/-0.75 kcal REF=G3B3LYP calc Miller JPC-A,
108,(2004),2268-2277 Max Lst Sq Error Cp @ 6000 K 0.55%
C4H7 tt-1buten- T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
8.15646382E+00 1.90308835E-02-6.73262214E-06 1.07333098E-09-6.36886441E-14 2
2.55826427E+04-1.61428872E+01 4.19857522E+00 1.19616999E-02 4.23864923E-05 3
-6.30299109E-08 2.59475110E-11 2.75256555E+04 8.57181248E+00 2.95712937E+04 4
95045-33-3
C4H7 trans-1-Butene-2-yl CH2=C*CH2CH3 SIGMA=1 STATWT=2 IA=3.1683 IB=20.4680
IC=21.5460 Ir=0.511592 ROSYM=3 V(3)=979.3 cm-1 NU=3171,3131,3128,3057(2),
3043,2963,1761,1535,1526,1488,1446,1435,1351,1288,1140,1100,1029,970,881,841,
788,555,366,286,217 HF0=59.4+/-0.75 kcal HF0(cis)=59.3 kcal REF=G3B3LYP
calc Miller JPC-A,108,(2004),2268-2277 Max Lst Sq Error Cp @ 6000 K 0.56%
C4H7 trans-1-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
8.16688868E+00 1.95680375E-02-6.95694878E-06 1.11504166E-09-6.64079384E-14 2
2.37537003E+04-1.77041242E+01 3.77145965E+00 1.46544157E-02 3.70080802E-05 3
-5.72714455E-08 2.36641011E-11 2.58014506E+04 9.11906641E+00 2.78022108E+04 4
17787-91-6
C4H7 trans-2-Butene-2yl CH3C*=CHCH3 SIGMA=1 STATWT=2 IA=1.9855 IB+23.2224
IC=24.1643 (Ir(CH3)=0.511592 ROSYM=3)x2 V(3)=489.7 cm-1 V(3)=454.8 cm-1
Nu=3134,3089,3081,3065,3035,3017,2982,1789,1520,1514,1506,1488,1432,1426,1310,
1127,1079,1072,1056,998,849,736,461,248,211 HF0=57.3+/-0.75 kcal HF0(cis)=58.1
kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max Lst Sq Error
Cp @ 6000 K 0.59%
C4H7 t-2Buten-2ylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
7.26612168E+00 1.99858497E-02-7.12030976E-06 1.14276142E-09-6.81206632E-14 2
2.31915554E+04-1.09941637E+01 7.61389036E+00-9.06922602E-03 8.28486476E-05 3
-9.61203624E-08 3.59333528E-11 2.44971584E+04-5.90519467E+00 2.69231159E+04 4
2154-62-3
C4H7 trans-3-BUTEN-1-YL CH2=CHCH2CH2* RADICAL SIGMA=1 STATWT=2 IA=3.3944
IB=19.4491 IC=19.9854 IR=2.105394 V(3)=384.7 cm-1 ROSYM=2 NU=3269,3234,
3167,3157,3148,3027,2956,1729,1491,1484,1469,1354,1331,1254,1125,1084,1056,1034,
940,905,804,657,471,419,323,136 HF0=52.8+/-0.7 kcal. HF0(cis)=53.3+/-0.7 kcal
REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @
6000 K 0.54%.
C4H7 3butene-1yl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2
2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3
-8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4
903583-91-5
C4H7 CH2=CHC*HCH3 trans-1-Methylallyl RADICAL SIGMA=1 STATWT=2 IA=2.2024
IB=21.0963 IC=22.7812 IR=0.5116918 ROSYM=3 V(3)=279.8 cm-1 Nu=3259,3168,
3166,3136,3110,3050,3014,1548,1536,1504,1501,1440,1358,1297,1223,1151,1038,1002,
1001,890,777,737,546,505,286,218 HF0=36.7+/-0.7 kcal HF0(cis)=37.4+/-0.7 kcal
REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 {HF298=136.323+/-8. kJ
REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 200 K 0.57%
C4H7 1-me-allyl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14 2
1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 3
-8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 4
98705-00-1
T-C4H7 *CH2CH=CHCH3 RADICAL 2-Butyl-1yl This radical does not exist and it
transits to 1-MethylAllyl (15819-46-2) which is a resonative specie, thus more
stable. REF=Miller JPC-A,108,(2004),2268-2277
15157-95-6
C4H7 2-METHYL-ALLYL *CH2C(CH3)=CH2 RADICAL SIGMA=2 STATWT=2 IA=8.4666
IB=9.5538 IC=17.4983 IR=3.09356 ROSYM=3 V(3)=279.8cm-1 Nu=3258,3255,3172,
3164,3129,3108,3049,1558,1526,1524,1510,1444,1390,1352,1072,1059,1037,981,855,
791,758,556,549,482,430,407 HF0=37.1+/-1.5 kcal REF=G3B3LYP calc Miller
JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @ 6000 K 0.54%
C4H7 2-methylal T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1
8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2
1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3
-5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4
4548-06-5
C4H7 CYCLOBUTYL RADICAL SIGMA=2 STATWT=2 IA=7.0475 IB=7.7257 IC=13.2005
Nu=3204,3131,3081,3019,3015,2999,2994,1526,1496,1489,1331,1304,1260,1230,1225,
1199,1046,1020,1010,978,916,912,795,761,751,240,90 HF0=59.6+/-0.7 kcal
REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @
200 K **** 1.18% ****.
C4H7 cyclobutyl T05/04C 4.H 7. 0. 0.G 250.000 6000.000 B 55.09838 1
8.09128993E+00 2.02621283E-02-7.25107191E-06 1.16753044E-09-6.97639239E-14 2
2.33277928E+04-1.99030399E+01 4.52750826E+00-8.02608115E-03 1.13185713E-04 3
-1.46032732E-07 5.85457045E-11 2.59670561E+04 7.19739565E+00 2.76992393E+04 4
109-74-0
C4H7N PropylCyanide, Butyronitrile C3H7CN SIGMA=1 STATWT=1 IA=8.2637
IB=26.3854 IC=31.6331 Ir(CH3)=0.5214 V(3)=972.3 Nu=3129,3121,3097,3088,3056,
3052(2),2367,1537,1530,1518,1497,1448,1393,1376,1304,1268,1139,1111,1066,935,
894,851,772,564,390,355,266,178 REF=Burcat G3B3 calc HF298=31.2 kJ REF=Evans
& Skinner Trans Farad. Soc 55,(1959),255 {HF298=30.45 kJ REF= Burcat G3B3}
C4H7N PropylCN T09/06C 4.H 7.N 1. 0.G 200.000 6000.000 B 69.10512 1
8.96494234E+00 2.16248629E-02-7.71881823E-06 1.24052526E-09-7.40237300E-14 2
-7.38290969E+02-2.18539222E+01 4.02079224E+00 1.60805272E-02 4.09261486E-05 3
-6.26541547E-08 2.56641753E-11 1.58906826E+03 8.38458597E+00 3.75247609E+03 4
6659-60-5
C4H7N3O9 1,2,4-Butanetriol trinitrate NO2-O-CH2-CH(ONO2)CH2CH2-O-NO2 SIGMA=1
STATWT=1 IA=196.5023 IB=253.1388 IC=425.3901 [Ir(NO2)=5.702 ROSYM=2
V(3)=150. cm-1]x3 Nu=46.19,62,71,83,112,134,154,158,216,251,266,290,354,447,
485,577,598,651,699,709,723,756(2),761,815,850,864,875,930,989,1007,1037,1060,
1102,1150,1172,1231,1281,1312,1321,1332,1345,1351,1366,1416.5,1428,1447,1517.5,
1540,1543,1762,1776.4(2),3075,3090(2),3113,3125,3151,3763 REF=Burcat B3LYP/
6-31G(d) HF298=-361.7 kJ REF=NIST 94 HF298(liq)=-414. kJ REF=Handrick 1956
(see NIST Webbook) Max Lst Sq Error Cp @ 6000 K 0.54%.
C4H7N3O9 1,2,4 T 3/13C 4.H 7.N 3.O 9.G 200.000 6000.000 C 241.11320 1
2.97491929E+01 3.29744760E-02-1.23411719E-05 2.04086523E-09-1.24075273E-13 2
-5.64849377E+04-1.15223644E+02 8.92378971E+00 4.42246433E-02 8.81382612E-05 3
-1.57325743E-07 6.83383357E-11-4.86285927E+04 3.14986043E+00-4.35022629E+04 4
55678-51-8
C4H7O n-butanal-1-yl radical *CH2CH2CH2CH=O SIGMA=1 STATWT=2 IA=4.0402
IB=37.8532 IC=38.3079 Ir(*CH2-)=0.28743 ROSYM=1 V(3)=1049. cm-1 est
Ir((-CHO)=2.24915 ROSYM=1 V(3)=0. cm-1 est. Ir(*CH2CH2-)=4.21547 ROSYM=1
1268. cm-1 est Nu=3267,3167,3127,3076,3039,3025,2882,1835,1522,1497,1486,1442,
1356,1335,1271,1254,1159,1089,1054,967,910,815,753,542,489,359,248 HF298=0.596
kcal REF=Elke Goos DLR {HF298=0.1 kcal REF=DaSilva & Bozzelli JPC A 110,
C4H7O *CH2CH2CH T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
1.03339303E+01 1.95406168E-02-7.01164426E-06 1.12731154E-09-6.72051720E-14 2
-4.49324110E+03-2.21268017E+01 3.72145037E+00 2.17170204E-02 3.04529867E-05 3
-5.70409297E-08 2.50724815E-11-1.94305028E+03 1.57463647E+01 2.99917133E+02 4
108677-68-5
C4H7O 2-Butanal (2-Butyraldehyde) Radical CH3C*HCH2CH=O SIGMA=1 STATWT=2
Ir(-CH=O)=2.53857 ROSYM=1 V(3)=900. cm-1 Ir(CH3CH*-)=4.0803 ROSYM=1
V(3)=1268. cm-1 Nu=3197,3124,3105,3045,3033,2996,2909,1814,1517,1499,1490,1444,
1426,1392,1271,1243,1151,1135,1025,993,954,906,839,508,432,380,265 HF298=-2.990
kcal REF-Burcat G3B3 calc {HF298=-2.5 kcal REF=DaSilva & Bozzelli JPC A 110,
C4H7O 2-butyralde T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
1.05968164E+01 1.93388704E-02-6.93657895E-06 1.11140134E-09-6.60574246E-14 2
-6.29501979E+03-2.47981906E+01 4.53554990E+00 2.21540138E-02 2.38721232E-05 3
-4.74854048E-08 2.09681697E-11-3.96853622E+03 9.79243942E+00-1.50461783E+03 4
35586-35-7
C4H7O Butanal-4yl Radical CH3CH2CH2*C=O SIGMA=1 STATWT=2 IA=3.3610 IB=40.0328
IC=41.3436 Ir(CH3)=0.51316 ROSYM=3 V(3)=1035 cm-1 Ir(C*=O)=1.914526 ROSYM=1
V(3)=900. cm-1 V(-CH2*C=O)=4.2598 ROSYM=1 V(3_=1268 cm-1 Nu=3120,3113,3086,
3063,3050,3045,3019,1932,1539,1529,1522,1473,1443,1397,1337,1283,1253,1131,1064,
1055,928,894,825,737,474,396,250 HF298=-12.264 kcal REF=Elke Goos DLR G3B3
calc {HF296=-13.0+/-1 kcal REF=DaSilva & Bozzelli JPC A 110,(2006),13058;
HF298=-57.7+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor Chem 991,(2012)
182} Max Lst Sq Error Cp @ 6000 K 0.55%}
C4H7O CH3CH2CH2 T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
1.00105295E+01 1.98395297E-02-7.11454833E-06 1.14179895E-09-6.80013431E-14 2
-1.08143148E+04-2.20758020E+01 4.67182109E+00 1.85568374E-02 3.19008707E-05 3
-5.45881995E-08 2.32679788E-11-8.57409637E+03 9.32034297E+00-6.17144919E+03 4
609816-11-7 (64723-94-0 for the anion)

C4H7O 2 Butanone 5-yl C2H5C(O)CH2* SIGMA=1 STATWT=2 IA=8.4185 IB=22.2109
IC=29.5989 Ir(CH3)=0.5181 ROSYM=3 V(3)=1035 CM-1 Ir(CH2*)=0.29234 ROSYM=1
V(3)=1049. cm-1 Ir(C2H5)=4.8899 ROSYM=1 V(3)=1268. cm-1 Nu=3282,3170,3140,
3133,3065,3054,3027,1615,1528,1522,1492.5,1486,1442,1396,1291,1221,1109,1088,
1020,987,815,775,724,587,495,407,377 HF298=13.44+/-2 kcal REF=Burcat G3B3
C4H7O C2H5C(O)CH2 T07/12C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
1.10740839E+01 1.87220202E-02-6.69736242E-06 1.07510715E-09-6.40311194E-14 2
-1.16965267E+04-2.89097744E+01 2.01727917E+00 3.71503727E-02-5.95758832E-06 3
-2.19709152E-08 1.28706694E-11-8.92592408E+03 1.93025093E+01-6.76323199E+03 4
15552-91-7
C4H7O 2-BUTANONE RAD CH3-CH*CO-CH3 SIGMA=1 STATWT=2 IA=8.3576 IB=23.2184
IC=30.5369 Ir(CH3)=0.51535 ROSYM=3 V(3)=498. cm-1 REF=Bronstein 2002
Ir(CH3)=0.50717 ROSYM=3 V(3)=498 cm-1 Ir(CH3CH-)=3.06886 ROSYM=1 V(3)=1234
cm-1 REF=Bronstein 2002 Nu=3177,3163,3155,3107,3056,3049,3019,1624,1514,1509,
1506,1497,1444,1415,1409,1228,1146,1050,1044,995,968,798,666,598,524,414,258
HF298=-18.163+/-1.9 kcal HF0=-13.78 kcal REF=Burcat G3B3 calc {HF298=-4.92 KCAL
REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.53%
C4H7O 2-Butanone A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
9.85652328E+00 1.98872938E-02-7.08691627E-06 1.13373982E-09-6.73665286E-14 2
-1.37492202E+04-2.22301667E+01 5.97007491E+00 9.72931391E-03 5.08157852E-05 3
-7.16606546E-08 2.88687546E-11-1.16733080E+04 2.85386447E+00-9.13992430E+03 4
309966-76-5
C4H7O 2-METYL,ALLYL OXY RADICAL H2C=C(CH3)CH2O* SIGMA=1 STATWT=2 IA=10.5803
IB=20.5589 IC=28.7201 Ir(CH3)=0.51444 ROSYM=3 [V(3)=711. cm-1 REF=East Radom,
JCP 106,(1997),6655] Ir(CH2O*)=2.96655 ROSYM=1 [V(3)=1050. cm-1 est. from
Bornstein, Group II Molec & Radicals Vol 24 Springer 2002] Nu=3233,3257,3139,
3099,3038,2970,2841,1740,1525,1506,1476,1437,1381,1344,1289,1157,1089,1074,1032,
977,934,823,802,707,559,410,390,262 HF298=55.748 kJ HF0=75.378 kJ REF=Burcat
G3B3 calc {HF298=12.35 KCAL REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.54%.
C4H7O 2-Methyl-A A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1
1.02561681E+01 2.00758775E-02-7.17606810E-06 1.15056131E-09-6.84810174E-14 2
1.87761041E+03-2.60316687E+01 3.43287860E+00 2.32281283E-02 2.72682151E-05 3
-5.29221716E-08 2.32310074E-11 4.50163234E+03 1.29269253E+01 6.70485886E+03 4
52403-69-7
C4H7O2 Butyrate (Butanoic acid radical) C3H7C(O)O* SIGMA=1 STATWT=2 IA=8.4718
IB=45.7208 IC=52.4721 Ir(-COO*)=3.9185 ROSYM=1 V(3)=272 cm-1; Ir(CH3)=3.5810
ROSYM=3 V(3)=1254. cm-1 Ir(C2H5-)=6.4921 ROSYM=1 V(3)=~2500. cm-1 Nu=3123,
3117,3095,3078,3062,3047,3042,1599,1538,1529,1521,1484,1444,1410,1342,1318,1267,
1171,1133,1116,1051,943,892,885,753,622,536,445,334,242 HF298=-55.929 kcal
C4H7O2 CH3CH2CH T08/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1
1.21751262E+01 2.12748651E-02-7.89116907E-06 1.29147689E-09-7.78400691E-14 2
-3.39467562E+04-3.27172956E+01 6.22878287E+00 4.68404358E-03 8.48457388E-05 3
-1.15185700E-07 4.61995939E-11-3.07534973E+04 5.83732343E+00-2.81444049E+04 4
2887-45-8
C4H7O2 MethylPropionate-3yl Radical; 2-Crbomethoxyethyl; Propyl, 3-methoxy-3 oxo
*CH2CH2C(O)-OCH3 SIGMA=1 STATWT=2 IA=8.6338 IB=37.6947 IC=45.2942
Ir(*CH2-}=0.29176 ROSYM=1 V(3)=1049 cm-1 estim. Ir(CH3O-C(O)-)=3.695.76
ROSYM=1 V(3)=272. cm-1 Nu=3302,3191,3180,3148,3074,2999,2990,1832,1526,1514,
1495,1469,1467,1399,1238,1214,1192,1186,1131,1030,1009922,860,649,572,455,414,
342,219,167,3(2) HF298=-54.772 kcal REF=Elke Goos DLR Stuttgart G3B3 calc
C4H7O2 MePropionatT03/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1
1.20002784E+01 2.12123754E-02-7.60895232E-06 1.22313368E-09-7.29192604E-14 2
-3.30234368E+04-3.13294561E+01 5.43532606E+00 2.06635822E-02 3.63773111E-05 3
-6.19605074E-08 2.62382040E-11-3.03124900E+04 7.05872262E+00-2.75621832E+04 4
2887-47-0
C4H7O2 1-yl-EthylAcetate (Ethyl,2-(acetiyloxy)) CH3C(O)-OCH2CH2* SIGMA=1
STATWT=2 IA=9.6949 IB=38.7447 IC=47.2381 Ir(CH3)=0.52183 ROSYM=3 V(3)=168.2
Ir(-CH2*)=0.29234 ROSYM=1 V(3)=1049 cm-1 Ir(*CH2CH2-)=4.37849 ROSYM=1
V(3)=272 cm-1 NU=3292,3187,3183,3134,3072,3062,2989,1831,1513,1505,1501,1477,
1427,1404,1285,1247,1141,1097,1077,1037,967,945,827,648,603,466,417,378,199,181
HF298=-56.590 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ ^000 K 0.54%.
C4H7O2 EtAcetat R T03/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1
1.16984062E+01 2.10248619E-02-7.55756577E-06 1.21709883E-09-7.26550518E-14 2
-3.38378080E+04-2.89274491E+01 5.38956137E+00 1.82580893E-02 4.29217298E-05 3
-6.95887493E-08 2.93295149E-11-3.11509807E+04 8.43103849E+00-2.84770311E+04 4
152434-71-4
C4H7OO 1-Butene-4-Peroxy Radical CH2=CHCH2CH2OO* STATWT=2 SIGMA=1 IA=7.6164
IB=53.1544 IC=56.6444 Ir(CH2=CH-)=2.8590 ROSYM=1 V(3)=~700. cm-1
Ir(-CH2OO*)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3241,3161,3151,3143,3107,3086,
3042,1733,1523,1505,1475,1404,1345,1325,1306,1267,1201,1166,1050,1040,1017,955,
952,912,809,647,552,427,344,249,116 HF298=60.66 kJ REF=THRGAS Max Lst Sq
Error Cp @ 6000 K 0.52%
C4H7O2 CH2=CHCH T11/10C 4.H 7.O 2. 0.G 200.000 6000.000 D 87.09718 1
1.19563890E+01 2.12302362E-02-7.58495627E-06 1.21288394E-09-7.20350244E-14 2
1.74945515E+03-3.18284445E+01 5.17587493E+00 1.58940826E-02 5.55943784E-05 3
-8.59247614E-08 3.60029433E-11 4.70768346E+03 8.78331085E+00 7.29567948E+03 4
106-98-9
C4H8 1-BUTENE CH2=CH-CH2-CH3 SIGMA=1 STATWT=1 Ia=3.7113 IB=20.3797
IC=20.8516 REF=B3LYP/6-31G(d) Ir(CH3)=0.51 ROSYM=3 V3=1254. cm-1
Ir(C2H5)=2.621 ROSYM=1 V(1)=667.8 V(3)=334.2 cm-1 Nu=3170,3026,3097,3082,2985,
2919,2899,1842,1817,1659,1634,1563,1461,1551,1400,1359,1339,1304,1197,1126,999,
929,912,836,806,643,547,460 REF=IR Webbook 2009 HF298=-0.031+/-0.47 kJ
REF=ATcT A {HF298=-0.544 kJ REF= CHAO & HALL Private Communication 1983;
HF298=+0.417 kJ REF=Burcat G3B3} MAX LST SQ ERROR Cp @ 1300 K 0.66%.
1-C4H8 1-buten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1
7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14 2
-4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05 3
-7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00 4
115-11-7
C4H8 CH2=C(CH3)2 ISOBUTENE SIGMA=2 STATWT=1 IA=9.2005 IB=10.0689 IC=18.2325
[Ir(CH3)=0.51 ROSYM=3 V(3)=1254. cm-1]x2 REF=B3LYP/6-31G(d) Nu=3086,2993,
2989,2980,2970,2945,2941,2911,1661,1470,1459,1448,1444,1416,1381,1366,1282,1079,
1076,1064,1043,981,974,890,801,430,424,383 REF=Shimanouchi Webbook 2009.
HF298=-17.574+/-0.52 kJ REF=ATcT A {HF298=-17.4 kJ REF=Prosen, Maron,Rossini
J.RES NBS 46,(1951),106; HF298=-17.15 kJ REF=CHAO & HALL Private Communication
83. HF298=-17.1 kJ REF=TRC; HF298=-16.167+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 200 K 0.61% .
C4H8 Isobuten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1
8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2
-6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3
-8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4
624-64-6
C4H8 2-BUTENE-TRANS CH3-CH=CH-CH3 From TRC-4/88 tables extrapolated using
Wilhoit's polynomials IR SPECTROSCOPIC DATA AVAILABLE in Webbook
HF298=-11.185+/-0.5 kJ REF=ATcT A {HF298=-10.96 kJ REF= CHAO & HALL Private
Communication 1983} MAX LST SQ ERROR Cp @ 1300 K 0.57% .
C4H8,tr2-butene T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 C 56.10632 1
7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2
-5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3
-8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03 4
590-18-1
C4H8 2-BUTENE-CIS CH3-CH=CH-CH3 From TRC-4/88 tables. extrapolated using
Wilhoit's polynomials IR Spectroscopic DATA AVAILABLE in Webbook
HF298=-7.340+/-0.52 kJ REF=ATcT A {HF298=-7.41 kJ REF= CHAO & HALL Private
Commun.} MAX LST SQ ERROR Cp @ 200 K 0.74%.
C4H8,cis2-buten T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 C 56.10632 1
7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2
-5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3
-1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02 4
287-23-0
C4H8 CYCLOBUTANE SIGMA=8 STATWT=1 A=0.355 B=0.355 C=0.210 Nu=2975,2948,
1490,1143,982,188,1218,933,1227,1134,915,3005,2942,1459,857,618,2989(2),2942(2),
1452(2),1256(2),1212(2),888(2),730(2) REF=Webbook B3LYP/631G* HF298=28.4 kJ
REF=TRC also Dorofeeva, Gurvich & Jorish JPCRD 15 (1986), 437. Max Lst Sq Error
Cp @ 200 K ***1.5%****.
C4H8 Cyclobutan T01/12C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1
8.06072102E+00 2.32104760E-02-8.36819112E-06 1.35405859E-09-8.11852286E-14 2
-1.27626185E+03-2.43229092E+01 3.14396651E+00-5.04251513E-03 1.20644999E-04 3
-1.58410000E-07 6.38394284E-11 1.91948331E+03 1.06617564E+01 3.41571542E+03 4
505-60-2
C4H8Cl2S S(CH2CH2Cl)2 MUSTARD SYMNO=2 STATWT=1 IA=12.48279 IB=238.3000
IC=248.7121 Nu=3002,3001,2955,2953,2943(2),2906(2),1468,1466,1465,1461,1345,
1328,1275,1271,1252,1226,1131,1125,1023,993,984,964,790,758,754,746,709.6,692,
325,318,207.6,198.9,109.4,108.9,59.4,53.1,34.9 HF298=-29.82 kcal REF=MELIUS
Database P28L BAC/MP4 calc. 1988 Max Lst Sq Error Cp @ 6000 K 0.52%
MUSTARD S(CH2CH2 S03/01CL 2.S 1.C 4.H 8.G 200.000 6000.000 B 159.07892 1
1.61928145E+01 2.41315425E-02-8.73508032E-06 1.41727945E-09-8.51392369E-14 2
-2.22775039E+04-5.17666230E+01 7.43521829E+00 1.61310615E-02 7.70227933E-05 3
-1.16433505E-07 4.87658485E-11-1.84131265E+04 9.21100356E-01-1.50059210E+04 4
2691-41-0
C4H8N8O8 HMX Octogen Solid-beta Cp 290-345 REF= Yin,Ziru,Ganghe,Chengyun
17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=76.5 cal REF=Dorofeeva
est HF298(solid)=17.9 Kcal/mol REF=NIST 98 {HF298=75. kJ REF=Agrawal High
Energy Materials Wiley-VCH 2010} Max Lst Sq Error Cp @ 293 K 0.22 %
beta HMX 198-54 T12/08C 4.H 8.N 8.O 8.G 273.000 544.000 F 296.15544 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.98869801E+01-1.81294709E-01 1.61616632E-03 3
-3.42368774E-06 2.30310100E-09 2.53647932E+03-6.68953236E+01 9.00757832E+03 4
2691-41-0
C4H8N8O8 HMX Octogen SIGMA= 128. STATWT = 1. Ia = 166.71154 Ib = 333.65031
Ic = 355.174455 4x(Ir(NO2) = 5.96 V2 = 16.7 kcal/mole) NU = 3110,3076,
3034,2992,2979,2977,2914,2912,2076,2062,2051,1968,1892,1747,1726,1706,1464,1412,
1406,1397,1385,1382,1367,1366,1356,1338,1312,1271,1258,1224,1179,1167,1141,1127,
1109,1071,1046,1021,1005,1004,990,963,819,776,758,736,714,696,676,662,638,625,
624,608,544,494,471,434,358,348,338,312,256,218,143,130,122,108,97.1,80.3,74.6,
64.6,55.5,393. HF298= 44.9 kcal REF = BURCAT TAE Report # 824 1998
{HF298=65.7+/-7.2 kcal REF=O. Dorofeeva & P. Tolmach, Thermochim Acta 240,(1994)
47-66 HF298=61.7 kcal REF=Osmont Catoire et al C&F 151,(2007),262} Max Lst
Sq Error Cp @ 6000 K 0.63%
C4H8N8O8 HMX T 6/98C 4.H 8.N 8.O 8.G 200.000 6000.000 F 296.15664 1
3.44746335E+01 4.64515729E-02-1.79061365E-05 2.98652447E-09-1.81854443E-13 2
7.27250557E+03-1.48183270E+02 8.14013076E+00 8.33153720E-02 2.72627839E-05 3
-9.98161338E-08 4.69225870E-11 1.63985782E+04-3.22778664E+00 2.25944283E+04 4
2919-35-5
C4H8O Cyclobutanol cy-C4H7OH SIGMA=2 STATWT=1 IA=8.29888 IB=19.4394
IC=24.5438 REF=Burcat G3B3 Nu=3656,2993,2979(2),2968,2943,2875,1469,1450,1393,
1278,1241,1120,1097,1071,963,825,750,602,457,170,2964,1438,1211,1199,1160,1029,
958,927,902,781,380,243 REF=Durig % Green Spectrochim Acta 25A,(1969),849
HF298=-34.656+/-2. kcal REF=Burcat G3B3 {HF298=-144.77 kJ REF=Rock & Radowski
JACS 95,(1973),7123} Max Lst Sq Error Cp @ 200 K ***1.05%***
C4H8O CyButanol T12/11C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
1.10669712E+01 2.29962488E-02-8.24650325E-06 1.32989364E-09-7.95601986E-14 2
-2.31036106E+04-3.71471458E+01 2.51167056E+00 1.25857885E-02 8.72467325E-05 3
-1.29991578E-07 5.47144370E-11-1.93025899E+04 1.46899444E+01-1.74545733E+04 4
513-42-8
C4H8O 2-METHYL,ALLYL ALCOHOL CH2=C(CH3)CH2OH SIGMA=1 STATWT=1 IA=10.9165
IB=21.2985 IC=28.9536 Ir(CH3)=0.49 ROSYM=3 V(3)=1254. NU=3754,3235,3158,
3135,3100,3037,3023,2966,1744,1541,1528,1505,1487,1454,1436,1330,1262,1244,1111,
1077,1062,993,977,933,823,726,557,426,401,262,250,188 HF298=-38.514 kcal
HF0=-38.51 KCAL REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.54%
C4H8O Methyl Al T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
1.05847949E+01 2.25064337E-02-7.95991069E-06 1.27168200E-09-7.55781638E-14 2
-2.45297393E+04-3.10486089E+01 3.74727997E+00 1.98199995E-02 4.63745935E-05 3
-7.56066224E-08 3.19921712E-11-2.16544825E+04 9.31161697E+00-1.93808867E+04 4
123-72-8
C4H8O n-Butanal C3H7CHO STATWT=1 SIGMA=1 IA=4.1160 IB=39.5478 IC=40.3276
cm-1 Nu=3119,3116,3107,3070,3047,3037,3019,2880,1837,1538,1529,1523,1494,1446,
1442,1399,1342,1301,1267,1172,1145,1053,1013,958,909,810,753,513,380,257,239
HF298=-49.268+/-8. kcal REF=Burcat G3B3 {HF298=-49.0 kcal REF=Stull Westrum
Sinke 1969; HF298=-49.4 kcal REF=NIST 94; HF298=-50.6+/-0.2 kcal REF=Wiberg
Crocker Morgan JACS 113,(1991),3447} Max Lst Sq Error Cp @ 1300 K 0.62%.
C4H8O n-Butanal T05/09C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
1.02351219E+01 2.32201057E-02-8.46144199E-06 1.37589764E-09-8.27046434E-14 2
-3.00345804E+04-2.82583105E+01 5.30068149E+00 5.00213349E-03 8.12219686E-05 3
-1.07815910E-07 4.25781054E-11-2.71198341E+04 4.93592991E+00-2.47924787E+04 4
78-93-3
C4H8O 2-BUTANONE C2H5-CO-CH3 SIGMA=1 STATWT=1 IA=8.8149 IB=23.5231
IC=30.7895 Ir(C2H5)=2.621 ROSYM=1 V(1)=667.8 cm-1 V(3)=334.2 cm-1
Ir(CH3-CH2)=0.5119 V(3)=919.2 cm-1 Ir(CH3)=0.5071 ROSYM=3 V(3))=181.3 cm-1
NEL=60 REF=CHAO et al JPCRD 15, (1986) 1369 NU=3165,3142,3134,3106,3066,3051,
3050,3025,1817,1529,1524,1507,1497,1484,1443,1413.5,1391,1299,1200,1145,1118,
1008,964,950,765(2),589,474,401,249 HF298=-57.312+/-2 kcal REF=Burcat G3B3
{HF298=-56.97 KCAL REF=Stull, Sinke & Westrum 1969} Max Lst Sq Error Cp @ 1300
K 0.61%
C4H8O 2-Butanone T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
9.29655016E+00 2.29172746E-02-8.22048591E-06 1.32404838E-09-7.91751980E-14 2
-3.34442311E+04-2.04993263E+01 6.61978185E+00 8.51847835E-03 5.10322077E-05 3
-6.58433042E-08 2.49110484E-11-3.15251691E+04-1.09485469E+00-2.88403536E+04 4
21490-63-1
C4H8O trans-2,3-DIMETHYL-OXYRANE (trans-DIMETHYL-ETHYLENE-OXIDE) SIGMA=2
STATWT=1 IA=6.8602 IB=24.7368 IC=27.544 (Ir(CH3)=0.5077 ROSYM=3 V(3)=1254.
cn-1)x2 NU=3134,3132,3112,3112,3102,3097,3050,3049,1543,1526,1521,1513,1499,
1441,1438,1384,1299,1205,1183,1157,1136,1049,1044,979,920,827,762,470,458,283,
247 HF298=-32.90 kcal HF0=-27.11 kcal REF=Burcat G3B3 calc Max Lst Sq Error
Cp @ 6000 K 0.54%.
C4H8O Di-Methyl T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
1.03381768E+01 2.25389675E-02-8.02838070E-06 1.28860864E-09-7.68280865E-14 2
-2.17087991E+04-3.13135418E+01 3.97206991E+00 1.28761957E-02 6.71545910E-05 3
-9.89399808E-08 4.09976684E-11-1.87300487E+04 7.87415863E+00-1.65563315E+04 4
106-88-7
C4H8O ETHYL-OXYRANE Ethyl Ethylene-Oxide SIGMA=1 STATWT=1 IA=6.2787 IB=27.2375
IC=27.7877 Ir(C2H5)=3.65274 ROSUM=3 V(3)=1254. cm-1 Nu=3181,3122,3115,3102,
3098,3078,3048,3043,1558,1539,1530,1518,1465,1440,1368,1308,1285,1201,1179,1155,
1140,1071,1042,961,931,869,819,777,454,399,243,218 HF298=-27.71 kcal
HF0=-21.83 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp & 6000 K 0.57%.
C4H8O Ethyl OXY T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
9.75283779E+00 2.36899014E-02-8.50522197E-06 1.36844358E-09-8.16432018E-14 2
-1.90579489E+04-2.69575674E+01 4.93938398E+00 5.44816194E-04 1.01222605E-04 3
-1.34563349E-07 5.40808612E-11-1.60974477E+04 6.34373652E+00-1.39466499E+04 4
109-99-9
C4H8O TETRAHYDROFURAN (OXOLAN CY) SIGMA=2 STATWT=1 IA=11.7870 IB=12.1803
IC=21.1378 Nu=3132,3119,3116,3105,3083,3073,2986,2979,1557,1537,1535,1517,1419,
1377,1331,1326,1282,1275,1240.1231,1163,1119,1057,972,952,940,910,876,807,654,
646,279,21.86 HF298=-43.618+/-2 kcal REF=Burcat G3B3 {HF298=-184.18 kJ
REF=Kudchadker, Kudchadker & Wilhoit TRC 1978 Key Chemicals Data Book- Furan,
Dihydrofuran, Tetrahydrofuran} Max Lst Sq Error Cp @ 200 K ***1.2%.***
C4H8O T.H.Furan T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1
8.52314436E+00 2.53937207E-02-9.13771313E-06 1.47688935E-09-8.84863061E-14 2
-2.69910756E+04-2.26085127E+01 4.92991348E+00-1.44756509E-02 1.47355465E-04 3
-1.83987883E-07 7.23457096E-11-2.37481979E+04 7.54847096E+00-2.19493045E+04 4
107-92-6
C4H8O2 Butanoic (Butyric) acid C3H7COOH SIGMA=1 STATWT=1 IA=9.5283 IB=46.0486
IC=54.0245 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901 ROSYM=1
V(3)=279.7 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3727,3118(2),
3092,3069,3047,3043,3017,1882,1537,1531,1518,1496,1445,1423,1352,1345,1296,1271,
1172,1132,1120,1058,934,901,873,759,649,578,464,453,345,251 HF298=-108.934 kcal
REF=Burcat G3B3 calc {HF298=-113.6 kcal REF=Osmont et al IJCK 39,(2007),481:
HF298=-113.6 kcal REF=Domalski & Hearing JPCRD 22,(1993),805} HF298(liq)=-533.92
+/-0.59 kJ REF=Lebedeva Russ JPC 38,(1964),1435. Max Lst Sq Error Cp @ 6000 K
0.59%.
C4H8O2 Butyric T12/07C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1
1.04116580E+01 2.47964316E-02-8.90592565E-06 1.43428158E-09-8.56419203E-14 2
-6.01225120E+04-2.47412226E+01 6.55568876E+00 1.19881222E-03 9.25041110E-05 3
-1.19593964E-07 4.69861556E-11-5.74283767E+04 3.36226959E+00-5.48174043E+04 4
554-12-1
C4H8O2 Methyl Propionate C2H5C(O)-OCH3 SIGMA=1 STATWT=1 IA=8.8521 IB=39.3720
IC=46.6639 Ir(CH3-C)=.51925 ROSYM=3 V(3)=272. cm-1 Ir(CH3-O)=.36649 ROSYM=3
V(3)=411. cm-1 Ir(CH3O-)=4.0917 ROSYM=1 V(3)=900. cm-1 Ir(CH3O-C(O)-)=4.0068
ROSYM=1 V(3)=2575. cm-1 Nu=3179,3147,3142,3135,3084,3073,3067,3054,1828,1531,
1525(2),1513,1494(2),1446,1402,1295,1237,1214,1185,1120,1117,1042,993,866,820,
658,579,446,331,215 HF298=-104.515+/-2 kcal REF=Burcat G3B3 calc.
HF298(liq)=-471.1 kJ REF=Webbook Max Lst Sq Error Cp @ 6000 K 0.62%.
C4H8O2 MePropionatT04/08C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1
1.09539815E+01 2.44966225E-02-8.96191189E-06 1.45661700E-09-8.74354595E-14 2
-5.80572543E+04-2.67742507E+01 8.25439308E+00-3.71521054E-03 9.70927163E-05 3
-1.19375682E-07 4.56016566E-11-5.55330358E+04-4.08647602E+00-5.25936898E+04 4
141-78-6
C4H8O2 Ethyl Acetate CH3C(O)-OC2H5 SIGMA=1 STATWT=1 IA=10.0213 IB=40.3798
IC=48.8314 [Ir(CH3)=.52123 ROSYM=3 V(3)=320. cm-1]x2 Ir(CH3C(O)-)=4.17883
ROSYM=1 V(3)=900. cm-1 Ir(C2H5)=4.88995 ROSYM=1 V(3)=2575. cm-1 Nu=3183,
3141,3132(2),3111,3073,3071,3061,1831,1547,1527,1517,1506,1501,1452,1427,1410,
1306,1287,1193,1149,1083,1076,1022,953,867,819,639,603,428,368,266
HF298=-107.20+/-2 kcal REF=Burcat G3B3 calc {HF298=-109.5 kcal REF=Osmont et al
IJCK 39,(2007),481; HF298=-106.46+/-0.2 kcal REF=Wiberg et al JACS 113,(1991),
3447} HF298(liq)=-480.57+/-0.8 kJ REF=Wiberg, Crocker, Morgan JACS 113,(1991),
C4H8O2 EtAcetate T04/08C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1
1.11409955E+01 2.42676215E-02-8.89093834E-06 1.44739127E-09-8.69916107E-14 2
-5.94746508E+04-2.76137226E+01 7.91861014E+00-2.11384457E-03 9.52777702E-05 3
-1.19124574E-07 4.59201168E-11-5.68428655E+04-2.36828355E+00-5.39478459E+04 4
123-91-1
C4H8O2 1,4-DIOXANE SIGMA=4 STATWT=1 IA=16.4645 IB=18.5263 IC=30.2787 NU=3090,
3087.3(2),3085,3015,3008.6(2),2991,1554,1544,1536,1448,1434,1423,1381,1322,1293,
1302,1286,1252,1172,1162,1150,1118,1081,1028,890,887,879,841,599,502,464,290,
282,74.78 HF298=-70.523+/-2 kJ REF=Burcat G3B3 {HF298=-75.15+/-1.6 kcal
REF=C. MELIUS DATABASE D94T; HF298=-315.3+/-0.8 kJ REF=Bystrm & Manson JCS
Perkin Trans 2,(1982),565; HF298=-318+/-2 kJ REF=Snelson & Skinner Trans
Faraday Soc 57,(1961),2125} Max Lst Sq Error Cp @ 200 K 0.79%.
C4H8O2 Dioxane T08/10C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1
1.02352063E+01 2.67549289E-02-9.67777193E-06 1.56965360E-09-9.42737070E-14 2
-4.12088388E+04-3.27953128E+01 4.81264907E+00-3.85996047E-03 1.25371790E-04 3
-1.60862406E-07 6.33256703E-11-3.75713315E+04 6.04152756E+00-3.54883489E+04 4
76638-93-2
C4H7OOH 1-HydroPeroxy-3-Butene CH2=CHCH2CH2OOH SIGMA=1 STATWT=1 IA=6.9077
IB=57.5401 IC=59.6168 Ir(OH)=0.13901 ROSYM=1 V3=279.7 cm-1
Ir(CH2=CH-)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3711,3237,3157,3141,3108,3083,
3047,3040,1733,1522,1499,1476,1421,1392,1344,1326,1301,1262,1189,1063.5,1043,
1034,1015,953,944,892,796,643.5,526,440.5,341,250,212,167 HF298=-18.221+/-2.
kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.51%
C4H7OOH Peroxyb T10/10C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1
1.23449349E+01 2.32241072E-02-8.22713027E-06 1.31256352E-09-7.78987618E-14 2
-1.49883358E+04-3.58515122E+01 5.27333099E+00 1.57485303E-02 6.47366187E-05 3
-9.82551926E-08 4.10732892E-11-1.18384917E+04 6.89255444E+00-9.16911087E+03 4
6993-75-5
C4H8O4 ETHANOIC (ACETIC) ACID DIMER (CH3COOH)2 IAIBIC=1.6141 E-112 B=5.3613
ROSYM=3 V(3)=168.2 cm-1 NU=3193,3032,2949,1675,1436,1436,1370,1283,1018,886,
624,448,196,110,3140,3028,2956,1715,1413,1413,1359,1295,1013,886,624,480,188,
2990,1413,1050,934,635,67,47,3000,1436,1112,912,623,115 HF298=-222.04 KCAL.
REF=CHAO & ZWOLINSKI JPCRD 7,(1978),363 Max Lst Sq Error Cp @ 0.55%.
(CH3COOH)2 g10/00C 4.H 8.O 4. 0.G 200.000 6000.000 B 120.10392 1
1.58244708E+01 2.61835690E-02-9.46100863E-06 1.53338095E-09-9.20479892E-14 2
-1.19039137E+05-5.11094706E+01 7.75423757E+00 1.38948935E-02 8.32892300E-05 3
-1.20015842E-07 4.90658451E-11-1.15185585E+05-1.22178403E+00-1.11734228E+05 4
293-30-1
C4H8O4 1,3,5,7 Tetra-Oxocane (Octahedron-ring) SIGMA=8 STATWT=1 IA=30.6914
IB=32.3956 IC=54.3598 Nu=3139(2),3085(2),3038,3033,3022,3018,1546,1536(2),
1521,1489,1464,1462,1440,1367,1342,1337,1303,1246,1200,1189,1170,1146,1129,1079,
991,981,957,937,923,669,613,553,416,401,372,283,264,181,103 HF298=-151.882+/-2.
kcal REF=Burcat G3B3 {HF298=-620.2 kJ REF=Dorofeeva Thermochim Acta 200,
(1992),121-150} Max Lst Sq Error Cp @ 1300 K 0.63%
C4H8O4 TetraoxocanT08/10C 4.H 8.O 4. 0.G 200.000 6000.000 B 120.10392 1
1.38494041E+01 2.90890672E-02-1.05689308E-05 1.71946174E-09-1.03497218E-13 2
-8.36302448E+04-5.20172669E+01 4.99011868E+00 7.32281766E-03 1.16909832E-04 3
-1.58639611E-07 6.34023474E-11-7.89921564E+04 4.78393972E+00-7.64295536E+04 4
110-01-0
C4H8S TETRAHYDROTHIOPHEN SIGMA=2 STATWT=1 IA=14.1009 IB=19.5210 IC=30.5302
Nu=2971,2962,2952,2946,2940,2932,2922,2862,1464,1459,1451,1441,1321,1305,1276,
1263,1213,1195,1131,1125,1061,1037,1023,958,888,829,822,684,678,516,472,290,120
REF=Dorofeeva & Gurvich JPCRD 25,(1995),1351 HF298=-30.702 kJ REF=Burcat G3B3
{HF298=-34.1 kJ REF=Dorofeeva & Gurvich, ibid} Max Lst Sq Error Cp @ 200 K
***1.04 %***; @ 6000 K 0.62%.
C4H8S T.H.ThiophenT12/08C 4.H 8.S 1. 0.G 200.000 6000.000 B 88.17232 1
1.02696493E+01 2.41008508E-02-8.73270921E-06 1.41781806E-09-8.52094006E-14 2
-9.20597351E+03-3.25083123E+01 2.89632259E+00 6.93464131E-03 9.84297681E-05 3
-1.37728696E-07 5.64383636E-11-5.48845393E+03 1.42610729E+01-3.69260389E+03 4
505-29-3
C4H8S2 1,4 DITHIANE SIGMA=2 IA=22.4069 IB=41.8145 IC=58.2926 NU=2944,2936,
2905(2),2955(2),2919(2),1418,1410,1408,1404,1297,1283,1275,1206(2),1156,1152,
1110,999,994,944,904,894,821,694,669,653,628,480,374,333,253,277,169
REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 HF298=20.635 kJ REF-Burcat G3B3
{HF298=0.0 kJ REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 GA} Max Lst Sq
Error Cp @ 200 K 0.70%
C4H8S2 1,4 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 B 120.23832 1
1.36035994E+01 2.38171528E-02-8.63455910E-06 1.40243604E-09-8.43096962E-14 2
-4.06698772E+03-4.84024339E+01 1.50684735E+00 3.27456206E-02 4.42732257E-05 3
-8.78680591E-08 3.94466849E-11 3.41027027E+02 1.96506917E+01 2.48186460E+03 4
505-23-7
C4H8S2 1,3 DITHIANE SIGMA=1 IA=25.9928 IB=36.8985 IC=57.4441 NU=2958,2936,
2905,2900(2),2860,2838,2818,1432,1426,1417,1387,1285,1272,1244,1210,1180,1175,
1152,1090,1010,1009,921,887,815,792,748,679,672,636,470,336,315,312,217,167
REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 HF298=4.945 kJ REF=Burcat G3B3
{HF298=-10.0 KJ REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351} Max Lst Sq Error
Cp @ 200 K 0.70%
C4H8S2 1,3 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 B 120.23832 1
1.37486800E+01 2.37867756E-02-8.64663894E-06 1.40686533E-09-8.46779000E-14 2
-6.01100101E+03-4.83676338E+01 1.60566748E+00 3.27218724E-02 4.42608024E-05 3
-8.77308337E-08 3.93534955E-11-1.57456059E+03 1.99775306E+01 5.94802099E+02 4
2492-36-6
N-C4H9 N-BUTYL RADICAL. SIGMA=2 STATWT=2 IA=3.4245 IB=22.3499 IC=23.6384
Ir(CH3)=0.49 V3=1254 cm-1 ROSYM=3 NU=3257,3160,3110,3107,3075,3047,3041,3039,
3013,1539,1529,1523,1515,1489,1438,1382,1344,1311,1299,1210,1102,1076,1031,958,
875,808,741,523,396,259,248,129 HF298=19.55+/-2 kcal HF0=25.09 kcal REF=Ruscic
G3B3 calc {HF298=19.0 kcal REF=NIST 94; HF298=15.9 kcal REF=TRC/84} MAX LST
SQ ERROR CP @ 6000 K 0.57% .
C4H9 n-butyl T 7/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1
8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2
5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3
-9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 4
2348-55-2
s-C4H9 sec-Butyl Radical Sigma=1 STATWT=2 Ia=3.1891 Ib=23.1992 Ic=24.6259
Rotor 1 Ir=0.48 V(3)=1253. cm-1 ROSYM=3 Rotor 2 Ir=0.48 V(3)=0.0 ROSYM=3
Rotor 3 Ir=1.4 V3=0.0 ROSYM=1 Nu=3164,3118,3111,3102,3047,3044,3013,2956,
2926,1536,1528,1518,1505,1502,1441,1438,1427,1331,1286,1139,1143,1086,1033,997,
987,854,777,428,413,263 HF298=16.78+/-2. kcal REF=Burcat G3B3 calc
{HF298=69.0+/-4.2 kJ HF0=93.78 kJ REF=Tsang JACS 107 (1985), 2872-2880.} Max
Lst Sq Error Cp @ 6000 K 0.60 %.
C4H9 s-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1
7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2
4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3
-1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 4
4630-45-9
C4H9 iso-BUTYL RADICAL CH3CH(CH3)CH2* STATWT=2 SIGMA=2 Ia=10.0033 Ib=10.6623
Ic=18.2551 FIRST ROTOR = SECOND ROTOR ROSYM=3 V(3)=1254. cm-1 IR=0.49
NU=3255,3157,3114,3112,3110,3109,3045,3040,2913,1541,1532,1522,1518,1489,1439,
1424,1347,1338,1217,1191,1104,991,976,953,913,818,515,399,372,357,260
HF298=73.78 kJ+/-3. REF=Burcat G3B3 calc {HF298=70+/-4.2 kJ HF0=94.26 kJ
REF=Wing Tsang JPCRD 19 (1990), 1-68} Max Lst Sq Error Cp @ 6000 K 0.55%
C4H9 isobutyl rad T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1
9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2
4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3
-5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4
1605-73-8
C4H9 T-C4H9 (CH3)3C* STATWT=2 SIGMA=3 Ia=10.5267 Ib=10.5895 Ic=19.4800,
THREE EQUIV FREE ROTORS (ROSYM=3, V(3)=0.0, Ir=0.47)x3 Nu=3098.5(2),3093,3053,
3048.5(2),2955,2945,2944,1523.7(2),1517,1502,1500(2),1454,1428,1426,1311,1307,
1108,1019,1016,981,950.7(2),762,381,376,252 HF298=55.04 kJ HF0=79.7 kJ
REF=Burcat G3B3 {HF298=52.04 kJ HF0=77.35 kJ REF=Tsang JPCRD 19,(1990), 1-68.}
C4H9 t-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1
6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2
2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3
-1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4
123-75-1
C4H9N PYRROLIDINE (TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE) IAIBIC=3330.5
IR=1.119 ROSYM=2. V(2)=280. cm-1 NU=3367,2970(2),2882(4),2818(2),1480(2),
1468(2),1418,1348,1299,1284,1239,1220,1205,1171,1136,1105,1080,1053,1025,980,
925,909,872,844,792,612,570,145 HF298=-3.59+/-0.80 kJ REF=Das et. al JPCRD 22
(1993), 659 Max Lst Sq Error Cp @ 200 K **1.48**
C4H9N PYRROLIDINE T 3/95C 4H 9N 1 0G 200.000 6000.000 B 71.12100 1
0.91914472E+01 0.27301993E-01-0.98874802E-05 0.16049052E-08-0.96462592E-13 2
-0.59280463E+04-0.26546544E+02 0.55475933E+01-0.20299796E-01 0.17343060E-03 3
-0.21528524E-06 0.84721240E-10-0.23303304E+04 0.56593427E+01-0.43177529E+03 4
627-05-4
C4H9NO2 1-Nitro-Butane SIGMA=1 STATWT=1 IA=14.4593 IB=63.5207 IC=66.8177
Ir(NO2)=5.702 ROSYM=2 V(3)=1254. cm-1 Ir(CH3)= 0.5172 ROSYM=3 V(3)=900.
cm-1 Ir(C2H5)=5.767 ROSYM=1 V(3)=2000. cm-1 Ir(C3H7)=7.7399 ROSYM=1.
V(3)=2400. cm-1 NU=3161,3120,3115,3106,3092,3079,3049,3045,3035,1672,1538,1530,
1523,1504,1498,1444,1437,1424,1382,1356,1346,1292,1260,1164,1143,1071,1028,972,
924,866,843,765,657,592,542,382,296,254 HF298=-36.437+/-2 kcal REF=Burcat
G3B3 {HF298=-34.4 kcal REF=Stein, NIST 94, Stull Westrum & Sinke 1969} Max
C4H9NO2 Nitrobut T03/10C 4.H 9.N 1.O 2.G 200.000 6000.000 B 103.11980 1
1.52439466E+01 2.59500266E-02-9.64091731E-06 1.58616053E-09-9.60738078E-14 2
-2.56531104E+04-5.07309690E+01 5.92127330E+00 1.42652956E-02 8.76812279E-05 3
-1.26031555E-07 5.12069009E-11-2.12849527E+04 6.40492979E+00-1.83357057E+04 4
594-70-7
C4H9NO2 TriMethylNitroMethane (CH3)3C-NO2 SIGMA=3 STATWT=1 IA=24.9949
Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1 Nu=3162,3158(2),3141,3131.2(2),3072,
3064(2),1655,1549.5,1527(2),1520,1512,1502,1468,1431,1423,1406,1296,1272,
1065(2),986.5,948.5(2),866,804,743,563,528,384,372,357,289(2),[263,258,201,41.3
int rot] HF298=-43.5+/-2 kcal REF=Burcat G3B3 {HF298=42.32+/-0.79 kcal
REF=Pedley & Naylor 1986} Max Lst Sq Error Cp @1300 K 0.65%.
C4H9NO2 (CH3)3CNO2T10/15C 4.H 9.N 1.O 2.G 200.000 6000.000 B 103.11980 1
1.54590298E+01 2.61230592E-02-9.63451863E-06 1.58103210E-09-9.56834699E-14 2
-2.93403313E+04-5.70937886E+01 4.11403733E+00 2.77762028E-02 5.30608583E-05 3
-8.75342589E-08 3.60160794E-11-2.46638994E+04 8.95096711E+00-2.18899250E+04 4
85068-73-1
C4H9N3O5 Ethyl-NENA (2-EthylNitroAmino)ethyl Nitrate C2H5N(NO2)CH2CH2ONO2
SIGMA=1 STATWT=1 IA=46.4134 IB=203.7152 IC=221.9993 [Ir(NO2)=5.97
V(3)=480. cm-1 ROSYM=2]x2 Ir(CH3)=0.51926 ROSYM=3 V(3)=273. cm-1
Ir(C2H5)=2.859 ROSYM=1 V(3)=600. cm-1 Ir(-ONO2)=12.28 ROSYM=1 V(3)=1050.
Nu=3168,3158,3150,3142,3125,3105,3091,3088,3062,1765,1644,1542,1536,1520,1516,
1493,1448,1438,1416,1388,1375,1371,1348,1324,1291,1260,1210,1113,1105,1088,1051,
1026,975,879,851,800,790,766,759,710,658,611,595,428,408,387,332,264,223,164,
148,158,127 REF=Burcat B3LYP/6-31G(d) HF298=-32.0 kcal REF=NIST 94
HF298(liq)=-39.2 kcal REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq
Error Cp @ 1300 K 0.61%.
C4H9N3O5 EtNENA T 9/14C 4.H 9.N 3.O 5.G 200.000 6000.000 B 179.13148 1
2.22192996E+01 3.24572467E-02-1.19551432E-05 1.95467864E-09-1.17900032E-13 2
-2.61534010E+04-7.89486497E+01 9.86532492E+00 2.42463059E-02 9.28005488E-05 3
-1.39645308E-07 5.72913101E-11-2.06943654E+04-4.92962818E+00-1.61043766E+04 4
19062-98-7
C4H9O N-BUTOXY RADICAL SIGMA=1 STATWT=2 IA=6.3735 IB=35.0962 IC=37.9720
Ir(CH3)=0.50841 V(3)=2400 cm-1 ROSYM=3 Ir(C2H5)=4.79876 V(3)=2400 cm-1
ROSYM=1 Ir(-CH2O)=3.19759 V(3)=2400 cm-1 ROSYM=1 NU=3113,3109,3082,3064,3043,
3032,3026,3041,2888,1541,1531,1525,1510,1444,1427,1389,1377,1343,1331,1275,1215,
1134,1097,1054,1032,962,883,856,761,533,477,343,251 HF298=-56.35 kJ HF0=-29.0
kJ REF=Burcat G3B3 {HF298=-13.9 kcal NIST 94; HF298=-14.5 kcal REF=Osmont
et al Comb& Flame 155,(2008),334} Max Lst Sq Error Cp @ 1300 K 0.66%.
C4H9O N-Butoxy R T09/08C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1
1.21282441E+01 2.43644908E-02-9.02471630E-06 1.47949540E-09-8.93697147E-14 2
-1.29796240E+04-3.75312729E+01 5.61811041E+00 2.13096414E-03 1.02735847E-04 3
-1.34293799E-07 5.26670215E-11-9.21420279E+03 5.86104936E+00-6.77730858E+03 4
26397-42-2
C4H9O I-BUTOXY RADICAL 2 METHYL PROPOXY RADICAL (CH3)2CHCH2O* SIGMA=9 STATWT=2
IA=11.0039 IB=23.0220 IC=30.9306 (Ir(CH3)=0.51033 ROSYM=3. V3=2400 cm-1)x2
Nu=3133,3115,3105,3099,3042,3036,3028,2938,2874,1541,1533,1523,1520,1448,1430,
1395,1388,1358,1327,1236,1204,1144,1083,1030,978,945,933,825,608,496,412,342,
263,242 HF298=-15.552 kcal HF0=-36.703 kJ REF=Burcat G3B3; {HF298=-15.1
kcal REF=Osmont et al Comb& Flame 155,(2008),334} Max Lst Sq Error Cp @ 1300
K 0.65%.
C4H9O i-butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1
1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2
-1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3
-9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4
26397-42-2
C4H9O S-BUTOXY-2 RADICAL CH3CH(O*)CH2CH3 SIGMA=1 STATWT=2 IA=9.7561
IB=24.5156 IC=31.2736 Ir(CH3)=0.51107 ROSYM=3 V(3)=2400. cm-1 Ir(CH3)=0.509545
3139,3125,3113,3076,3056,3049,3038,2849,1539,1527,1525,1518,1511,1437,1423,1360,
1318,1254,1202,1179,1079,1074,1042,1003,948,939,801,777,469,437,366,247
HF298=-16.693+/-2 kcal HF0=-10.31 kcal REF=Burcat G3B3 calc {HF298=-17.5 kcal
REF=NIST 94; HF298=-16.3 kcal REF=Osmont et al Comb& Flame 155,(2008),334}
C4H9O s-butoxy r A09/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1
1.23515300E+01 2.40070435E-02-8.82800485E-06 1.44359362E-09-8.71114711E-14 2
-1.46466302E+04-4.13524913E+01 4.43662987E+00 1.00289940E-02 8.56583118E-05 3
-1.18678067E-07 4.74411822E-11-1.07133878E+04 8.21507294E+00-8.40019580E+03 4
3141-58-0
C4H9O T-BUTOXY RADICAL (CH3)3CO* SIGMA=3 STATWT=2 IA=17.0722 IB=17.1074
IC=18.9493 (Ir(CH3)=0.51216 ROSYM=3 V3=2400 cm-1)x3 NU=3154,3142,3134.5(2),
3126,3199,3063,3055,3049,1545,1523,1519,1515,1508,1493,1440,1407,1400,1265,1192,
1179,1026,1011,969,936,906,888,736,429,409,405,328,322 HF298=-20.775+/-2. kcal
HF0=-14.435 kcal REF=Burcat G3B3 calc {HF298=-22.0 KCAL REF=NIST 94;
HF298=-21.82+/-0.36 kcal REF=Diogo,Minas de Piedad J. Chem Thermo 27,(1995),597;
HF298=-18.8 kcal REF=Osmont et al Comb& Flame 155,(2008),334; HF298=-20.5+/-0.7
kcal REF=Ervin DeTuri JPC A 106(2002),9947; HF298=-21.7+/-0.7 kcal REF=Batt et
al IJCK 6,(1974),877} Max Lst Sq Error Cp @ 1300 K 0.59%.
C4H9O T butoxy r T08/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1
1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2
-1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3
-7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4
3313-57-3
C4H9O Di Ethyl Ether alfa Radical (2-ethoxy ethyl) C2H5-O-CH2CH2* SIGMA=1
STATWT=2 IA=4.3385 IB=36.2003 IC=38.9054 Ir(CH3)=1.24636 ROSYM=3
V(3)=2400. cm-1 Ir(CH2*)=2.84139 ROSYM=2 V(3)=2000. cm-1 Ir(C2H4*)=4.12179
V(3)=2400. cm-1 ROSYM=1 Ir(C2H5)=4.1657 ROSYM=1 V(3)=2400. cm-1 Nu=3292,
3185,3136,3130,3060,2992,2970,2933,2868,1563,1532,1522,1515,1478,1455,1430.5,
1396,1310,1245,1200,1183,1171,1111,1076,988,939,842,832,457.5,441.4,402.5,258.8
HF298=-44.095+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.62%.
C4H9O DiEthyl Et T10/08C 4.H 9.O 1. 0.G 200.000 5500.000 B 73.11366 1
1.33292067E+01 2.28925015E-02-8.51539529E-06 1.39549269E-09-8.42277527E-14 2
-1.17645208E+04-4.17555561E+01 7.25385574E+00-7.50391483E-04 1.04998125E-04 3
-1.35170908E-07 5.26868970E-11-8.11818812E+03-5.73033003E-01-5.30340044E+03 4
2229-06-2
C4H9O Di Ethyl Ether beta Radical (1-ethoxy ethyl radical) C2H5-O-CH*-CH3
SIGMA=1 STATWT=2 IA=4.1441 IB=37.4236 IC=39.9013 Ir(CH3)=1.09025 ROSYM=3
V(3)=1254. cm-1 Ir(CH3)=4.2624 ROSYM=3 V(3)=900. cm-1 Ir(CH3CH*-)=4.17756
3132,3125,3107,3069,3061,3041,3003,2971,1553,1530,1523,1515,1497,1470,1442,1426,
1387,1309,1264,1195,1184,1125,1086,1043,969,870,827,613.4,446.5,428.5,255.6
HF298=-74.697+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.60%.
C4H9O DiEthyl BetaT10/08C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1
1.17735588E+01 2.36954008E-02-8.70340188E-06 1.41497549E-09-8.48927579E-14 2
-1.46946301E+04-3.19315970E+01 6.88402122E+00 4.32667269E-03 8.55198503E-05 3
-1.13676952E-07 4.50420487E-11-1.17808854E+04 1.18347495E+00-8.98392713E+03 4
N/A
C4H9O+ Tetrahydrofuran protonated (Oxonium) cation SIGMA=2 STATWT=1 IA=12.6482
IB=12.8351 IC=22.4090 Nu=3676,3216,3213,3158,3150,3140,3127,3102,3096,1543,
1526,1517,1512,1413,1398,1384,1346,1333,1274,1243,1209,1194,1138,1058,989,953,
917,901,845,781,738,683,559,521,262,125 HF298=529.067+/-8. kJ REF=Burcat G3B3
Thermmal Electron {HF298=520. kJ (thermal Electron) REF=Lias et al JPCRD 17,
(1988), soupl 1.(GIANT table)}
C4H9O+ Tetrahydr T12/14C 4.H 9.O 1.E -1.G 298.150 6000.000 B 73.11311 1
9.27420638E+00 2.68100376E-02-9.51325112E-06 1.52337781E-09-9.06884102E-14 2
5.83840237E+04-2.82047764E+01-2.08366085E+00 4.20226784E-02 1.12339571E-05 3
-4.29010524E-08 1.97317600E-11 6.23614523E+04 3.45188773E+01 6.36317714E+04 4
19884-77-6
C4H9O2 n-Butyl Peroxy Radical C3H7CH2-O-O* SIGMA=1 STATWT=2 IA=4.6333
IB=68.8511 IC=71.3920 Ir(CH3)=0.51826 ROSYM=3 V(3)=1329. cm-1 Ir(O-O)=3.2481
ROSYM=1 V(3)=314.8 cm-1 Ir(C2H5-)=4.79876 ROSYM=1 V(3)=2400. cm-1 Nu=3129,
3119,3113,3087,3072,3058,3050,3046,3031.5,1544,1530(2),1520.7(2),1443,1429,1396,
1347,1321,1309,1252,1206,1176,1152,1075,1041,968,957,903,812,752,533,368,336,
247,141.6 HF298=-15.184+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K
0.60%
C4H9O2 n-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1
1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14 2
-1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04 3
-1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03 4
19824-24-9
C4H9O2 sec-Peroxy-Butane Radical CH3CH(O-O*)C2H5 SIGMA=1 STATWT=2 IA=18.5215
Ir(O-O)=3.2481 ROSYM=1 V(3)=314.8 cm-1 Ir(C2H5-)=4.79876 ROSYM=1 V(3)=2400.
cm-1 Nu=3149,3136,3134,3119,3097,3076,3065,3052(2),1536,1530(2),1516,1503,1442,
1431,1413,1389,1341,1314,1211,1177,1138,1129,1036,1014,982,877,812,750,597,467,
370,310.6,247 HF298=-20.176+/-2 kcal REF=Burcat G3B3. Max Lst Sq Error Cp @
6000. K 0.57%.
C4H9O2 s-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1
1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14 2
-1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05 3
-1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04 4
3395-62-8
C4H9O2 tert-Butyl-Peroxy Radical SIGMA=1 STATWT=2 IA=18.7914 IB=29.1764
IC=29.1969781 (Ir(CH3)=0.51826 ROSYM=3 V(3)=1329.1 cm-1)x3 Ir(O-O)=3.2481
ROSYM=1 V(3)=314.8 cm-1 Nu=3154,3150,3136.6(2),3129(2),3067,3060(2),1549,
1525(2),1516.5(2),1499,1451,1427,1423,1305,1277,1235,1187,1064,1052,980,941,939,
812,736,546,439,403,363,333,271 HF298=-25.433+/-2. kcal REF=Elke Goos DLR
G3B3 calc. {HF298=-102.97+/-15. kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K
& 6000 K 0.51%.
C4H9O2 tert-Buty T04/08C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1
1.34566146E+01 2.40864396E-02-8.56308159E-06 1.36853372E-09-8.12706683E-14 2
-1.89690450E+04-4.18792381E+01 4.45494881E+00 2.89185105E-02 3.68274347E-05 3
-7.18116292E-08 3.18779709E-11-1.56103943E+04 9.17831465E+00-1.27983095E+04 4
106-97-8
N-C4H10 N-BUTANE ***This is an equilibrium mixture of 1/3 trans and 2/3 gauche
through STATWT. T0=760 cal for gauche is included in V of C3H5*** STATWT=1/3
SIGMA=2 IA=3.6865 IB=24.704 IC=23.093 Ir=0.52483 ROSYM=3 V(3)=1154. cm-1
Ir=0.40633 ROSYM=3 V(3)=1154. cm-1 Brot1=1.5443 Brot2=-0.10258 Brot3=0.06043
Brot4=-0.00612 ROSYM=1 V(1)=401. V(2)=-40.97 V(3)=1152.7 cm-1 NU=2965,2872,
2853,1460,1442,1382,1361,1151,1059,842,432,2968,2930,1461,1257,948,731,2965,
2912,1460,1300,1180,803,2968,2780,2853,1461(2),1379,1290,1009,964,271
For Gauche T0=0 STATWT=2/3 SIGMA=2 IA=6.589 IB=20.299 IC=17.05 Internal rot as
for trans Nu=2968(4),2920(2),2870(2),2860(2),1460(4),1450(2),1380(2),1370,1350,
1281,1233,1168,1133,1077,980(2),955,827,788,747,469,320 REF = CHEN, WILHOIT &
ZWOLINSKI JPCRD 4,(1975),859 HF298=-125.79 kJ HF0=-98.463 kJ REF=TRC 10/85
{HF298=-125.852+/-0.37 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 200 K O.66 %.
C4H10 n-butane g12/00C 4.H 10. 0. 0.G 200.000 6000.000 B 58.12220 1
9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2
-2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3
-1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04 4
75-28-5
I-C4H10 ISOBUTANE (2-METHYLPROPANE) STATWT=1 SIGMA=81 IA=18.648 IB=10.777
IC=10.777 IR=3X(0.51364) V3=3851. cal V6=-150. cal NU=2962(5),2904,2880,
1477,1394,1177,797,433,2958,1450,981(3),2894(2),1477(2),1475(2),1371(2),1330(2),
1166(2),966(2),367(2),(TORSION 256,220(2)) HF298=-134.648+/-0.63 kJ REF=CHEN,
WILHOIT & ZWOLINSKI Thermochim Acta 10 (1974),359 {HF298=-135.363+/-0.4 kJ
REF=ATcT C 2011} MAX LST SQ ERROR Cp @ 200 K 0.64 % .
C4H10 isobutane g 8/00C 4.H 10. 0. 0.G 200.000 6000.000 B 58.12220 1
9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2
-2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3
-1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4
107-44-8
C4H10FO2P SARIN CH(CH3)2OP(O)FCH3 SIGMA=1 IA=30.2727 IB=73.8283 IC=81.2613
[Ir(CH3)=0.51728 ROSYM=3 V(3)=340. cm-1]x3 Ir(-CH(CH3)2)=5.326 ROSYM=2
V(1)=267. V(2)=225.7 V(3)=1262 Nu=3169(2),3137.8(2),3132,3124,3081,3076.6,
3055,3051,1523,1509,1500,1495.5,1475(2),1435,1424,1367(2),1366,1304,1207,1166,
1138,1007.5,956,953,944,934,893,846,769,722,499,473,425,403,370,307,260,252,
239.5,221,[172,143,62,33.46 internal rotation] HF298=-240.40+/-5. kcal
REF=Glaude Khalfa et al JPC A 119(42),(2015),10527{ HF298=-230.2+/-9.57 kcal
REF=C.MELIUS DATABASE BACMP4 #2417 Q2U} Max Lst Sq Error Cp @ 6000 K 0.52%.
WARNING! The regular 7 term NASA polynomial can accomodate only four elements.
The fifth element is included in the 9 term NASA polynomial or in the Therm.dat
file for use only with the extended CHEMKIN II/SENKIN program.
C4H10FO2P Sarin T 9/16 WARNING! G 200.000 6000.000 C 140.09316 1
1.73050052E+01 2.87776049E-02-1.03265378E-05 1.66328144E-09-9.93469511E-14 2
-1.28695455E+05-6.03057293E+01 8.77825953E+00 2.50671311E-02 5.68640574E-05 3
-9.18558387E-08 3.84663975E-11-1.25043706E+05-9.75827654E+00-1.20973286E+05 4
110-85-0
C4H10N2 1,4-Piperazine SIGMA=4 STATWT=1 IA=17.7816 IB=18.6214 IC=33.2233
Nu=3498,3454,3097(2),3072(2),3051,3047,2910.2900,1529,1523,1510(2),1499,1496,
1443,1416,1378,1365,1361,1315,1246,1206,1180,1166,1137,1082,1046.5(2),932,890,
880,850,826,773,579,476,447,412,263,261 HF298=32.058 kJ HF0=70.650 kJ
REF=Burcat G3B3 calc {HF298=25+/-6.3 kJ An, Zhang et al Acta Chimica Sin. 39,
(1981),485.} Max Lst Sq Error Cp @ 200 K 0.94%.
C4H10N2 1,4-PIPE A03/05C 4.H 10.N 2. 0.G 200.000 6000.000 B 86.13568 1
1.04879953E+01 3.14741038E-02-1.12833865E-05 1.81933575E-09-1.08829314E-13 2
-2.32285856E+03-3.70632811E+01 3.22862722E+00 3.00564238E-03 1.30125796E-04 3
-1.73154524E-07 6.91836772E-11 1.91930968E+03 1.18480207E+01 3.85564609E+03 4
71-36-3
C4H10O-N 1-BUTANOL SIGMA=1 STATWT=1 IA=4.4899 IB=42.7094 IC=45.1130
REF=BURCAT G3B3; INTERNAL ROTATIONS:
CH3-C3H6OH ROSYM=3 IR=0.485 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60
C2H5-C2H4OH ROSYM=1 IR=2.038 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60
C3H7-CH2OH ROSYM=1 IR=1.835 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60
C4H9-OH ROSYM=1 IR=0.127 POTENTIAL BARRIER V(3)=258.8 cm-1 NEL=60
NU=3300,2950(9),1470,1450(4),1294(7),1250,1070,1050,955(4),890(3),446,392,350
REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-275.981+/-8. kJ REF=Burcat G3B3
{HF298=-277.+/-5. kJ REF=WEBBOOK 2010} Max Lst Sq Error Cp @ 200 K 0.77%
C4H10O n-butanol T12/11C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1
1.14453981E+01 2.62486637E-02-9.53749303E-06 1.54602549E-09-9.27155225E-14 2
-3.89733289E+04-3.20184204E+01 5.25534724E+00 8.39981052E-03 9.32469281E-05 3
-1.31426669E-07 5.41344618E-11-3.57225870E+04 7.96501594E+00-3.31926957E+04 4
78-92-2
C4H10O -S 2-BUTANOL (D,L) SIGMA=1 STATWT=1 IA=10.3479 IB=24.5966 IC=31.7447
NU=3682,2980(6),2943(2),2891,1450(5),1394,1380(2),1350,1314,1290,1250,1145,1110,
1080,1034,992,970,912,820,780,500,435,382,274 INTERNAL ROTATIONS
CH3-C2H4OHCH3 ROSYM=3 IR=0.5043 POTENTIAL BARRIER V(3)=1084.2 cm-1 NROTOR=1
C2H5CHOH-CH3 ROSYM=3 IR=0.5043 POTENTIAL BARRIER V(3)=1399.3 cm-1 NROTOR=1
C2H5-CHOHCH3 ROSYM=1 IR=3.027 POTENTIAL BARRIER V(3)= 752.3 cm-1 NROTOR=1
C4H9-OH ROSYM=1 IR=0.127 POTENTIAL BARRIER V(3)= 279.7 cm-1 NROTOR=1
REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-295.332+/-8. kJ REF=Burcat G3B3
{HF298=-293.1 kJ REF=Chao & Rossini JC Eng Data 10,(1965),374} Max Lst Sq
Error Cp @ 6000 K 0.56%
2-C4H10O 2-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1
1.13423542E+01 2.60390383E-02-9.27545029E-06 1.48476479E-09-8.82869285E-14 2
-4.11542960E+04-3.19576820E+01 5.26000817E+00 1.42000808E-02 7.03427399E-05 3
-1.02395728E-07 4.20953189E-11-3.81584660E+04 6.16846758E+00-3.55200516E+04 4
78-83-1
C4H10O Isobutanol (2-Methyl-1-propanol) CH3CH(CH3)CH2OH SIGMA=1 STATWT=1
IA=11.1023 IB=23.8747 IC=31.6577 REF=Burcat G3B3 INTERNAL ROTATIONS
C4H9-OH ROSYM=1 IR=0.12817 POT. BARRIER V(3)= 258.8 cm-1 NROTOR=1
CH3-CH-(CH3)CH2OH ROSYM=3 Ir=0.5043 POT. BARRIER V(3)=1140. cm-1 NROTOR=2
CH3CH(CH3)-CH2OH ROSYM=1 Ir=1.493 POT. BARRIER V(3)=1140. cm-1 NROTOR=1
REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-283.8+/-0.9 kJ REF=Connett JCT 7,
(1975),1159 {HF298=-285.529+/-8. kJ REF=Burcat G3B3; HF298=-284.+/-1.5 kJ
REF=Skinner & Snelson Trans. Faraday Soc. 56,(1960),1776} HF298(liq)=-334.6+/-
0.9 kJ REF=Connett 1975 ibid & Skinner and Snelson 1960 ibid Max Lst Sq Error
Cp @ 6000 K 0.57%.
C4H10O Isobutanol T 3/13C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1
1.15446400E+01 2.59447550E-02-9.28614165E-06 1.49112672E-09-8.89141571E-14 2
-3.98116443E+04-3.34535295E+01 4.69145906E+00 1.88161458E-02 6.06890080E-05 3
-9.41809687E-08 3.95898218E-11-3.67369319E+04 7.99861639E+00-3.41330998E+04 4
62958-68-3
C4H10O-T 2METHYL-2PROPANOL (CH3)3COH SIGMA=1 STATWT=1 IA=17.9133 IB=18.0111
IC=18.7766 NU=3643,2980(6),2910(2),2880,1472(5),1450,1395,1374(2),1330,1230,
1215,1140,1106(2),1013(3),919,748,462(2),424,356,344 INTERNAL ROTATIONS
THREE EQUIVALENT ROTATIONS + 1
CH3-COH(CH3)2 ROSYM=1 IR=0.5145 POTENTIAL BARRIER V(3)=1329.1 cm-1]x3
C4H9-OH ROSYM=1 IR=0.1291 POTENTIAL BARRIER V(3)= 314.8 cm-1 REF=Chao
et. al, JCP 15,(1986),1369 HF298=-75.386+/-2. kcal REF=Burcat G3B3
{HF298=-74.71+/-0.2 kcal REF=Wiberg & Hao JOC 56,(1991),5108} Max Lst Sq
Error Cp @ 6000 K 0.54%
T-C4H10O T-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1
1.21731391E+01 2.52590102E-02-8.98242713E-06 1.44006810E-09-8.57864665E-14 2
-4.38224452E+04-3.88900882E+01 4.10485167E+00 2.30241147E-02 5.30114070E-05 3
-8.79227908E-08 3.75864213E-11-4.04950482E+04 8.45121309E+00-3.79354916E+04 4
60-29-7
C4H10O Di Ethyl Ether C2H5-O-C2H5 SIGMA=2 STATWT=1 IA=4.6911 IB=37.5735
IC=40.1562 (Ir(CH3)=1.1243 ROSYM=3 V(3)=2400. cm-1)x2 (Ir(C2H5)=4.40215
ROSYM=1 V(3)=2400. cm-1)x2 Internal rotation was adjusted to fit experimental
values of S and Cp from Webbook. Nu=3134(2),3129(2),3959(2),2992(2),2976,2962,
1570,1549,1532,1529,1514.7(2),1474,1441,1429,1401,1313,1307,1218,1192,1185,1173,
1107,1061,953,866,839,827442,434,259 HF298=-254.95+/-8.0 kJ REF=Burcat G3B3
{HF298=-252.7+/-2. kJ REF=Pedley Naylor & Kirby (1986); HF298=-252.2+/-0.79 kJ
REF=Pilcher & Skinner Trans Farad. Soc. 59, (1963),316-330.} Max Lst Sq Error
Cp @ 1300 K 0.72%.
C4H10O DEE DiEth T10/08C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1
1.21148613E+01 2.68657473E-02-1.00091071E-05 1.64819668E-09-9.99138869E-14 2
-3.71097729E+04-3.89453140E+01 7.80073957E+00-1.19288803E-02 1.38604126E-04 3
-1.67409979E-07 6.34537784E-11-3.33822761E+04-4.19210310E+00-3.06630043E+04 4
4813-50-7
n-C4H10O2 n-Butyl Hydroperoxide C4H9-O-OH SIGMA=1 STATWT=1 IA=4.8874
IB=71.0085 IC=73.5563 Ir(OOH)=2.859 V(3)=1479. cm-1 (as in ethylperoxide)
Nu=3697,3116,3112,3092,3057.4(2),3048,3044,3030,3011,1559,1541,1528.5(2),1521,
1442,1433,1404,1385,1344,1318,1311,1256,1205,1159,1074,1050,1035,970,946,900.6,
829,754,507,373,322,248,196,147.5,140,104 HF298=-48.423+/-2. kcal REF=Burcat
G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.55%
n-C4H10O2 n-perox T03/09C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1
1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14 2
-3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04 3
-1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04 4
75-91-2
C4H10O2 tert-Butyl Hydroperoxy (CH3)3COOH SIGMA=3 STATWT=1 IA=18.9790
IB=30.459 IC=30.5038 (Ir(CH3)=0.515 ROSYM=3 V(3)=1399.1 cm-1)x3
Ir(OH)=0.1281 ROSYM=1 V(3)=258 cm-1 NU=3705,3148,3137(2),3133,3125,3120,
3064,3057,3053,1552,1527(2),1518(2),1500,1447,1421.5(2),1381,1295,1277(2),1241,
1063,1052,973,946,929,925,871,751,530,464,405,357,339,267,257,248 HF298=-241.09
+/-8 kJ REF=Burcat G3B3 {F298=-247.78+/-10 kJ REF=Thergas; HF298=-246.5+/-5.
kJ REF=Kozlov & Rabinovich Tr Khim Khim Tekhnol. (1964) 189-193}. Max Lst Sq
Error Cp @ 6000 K 0.48%.
C4H10O2 t-Butyl T02/10C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1
1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2
-3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3
-5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4
110-63-4
C4H10O2 1,4-butanediol SIGMA=2 STATWT=1 IA=8.4882 IB=56.2243 IC=60.8477
[Ir(OH)=0.13901 ROSYM=1 V(3)=400 cm-1]x2 Nu=3828(2),3107,3089,3047,3037,
3001.2(2),2972.5(2),1537(2),1503,1490,1462,1460,1421,1349,1341,1310,1283,1262,
1242,1164,1155,1113,1075,1069,986.5,963,908,839,765,534,457,302,293,259,230,168,
[117,59.14 int rot]x2 HF298=-103.262+/-2. kcal REF=Burcat G3B3 {HF298=-101.2
kcal REF=Vasiliu et al JPC C 115,(2011),15702; HF298=-426.+/-5.7 kJ REF=Knauth
& Sabbah Struct Chem 1,(1990),43; HF298=-117.57+/-0.72 kcal REF=Pedley TRC
C4H10O2 1,4 b.diolT 8/15C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1
1.18087638E+01 2.88804212E-02-1.02314316E-05 1.63677192E-09-9.73772076E-14 2
-5.80862660E+04-3.58110912E+01 7.17250515E+00-5.13210639E-04 1.15998711E-04 3
-1.49438258E-07 5.87774002E-11-5.48361037E+04-1.86674181E+00-5.19631593E+04 4
111-46-6
C4H10O3 DiethyleneGlycol (HOCH2CH2)2O SIGMA=2 STATWT=1 IA=10.0828
IB=87.5848 IC=93.2670 [Ir(OH)=0.1361 ROSYM=1 V(3)=380. cm-1]x2
[Ir(-CH2OH)=3.94 ROSYM=1 V(3)=1200. cm-1]x2 Nu=3767,3724,3105,3052,3034,3025,
3006,3001,3000,2990,1566,1534,1530,1498,1459,1434,1401,1384,1313,1279,1270,
1241.5(2),1181,1171,1144,1099,1094,1059,1037,915,878,843,571,465,420,394,295,
250,188,[147,120,70,56 int rot] REF=Burcat G3B3 HF298=-551.38+/-0.79 kJ
REF=Steele et al J Chem Eng Data 47(4),(2002),667 {HF298=-556.35+/-8. kJ
REF=Burcat G3B3} HF298=-629.94+/-0.52 kJ REF=Steele et al ibid. Max Lst Sq
Error Cp @ 6000 K 0.53%.
C4H10O3 DiEthyle T 2/15C 4.H 10.O 3. 0.G 200.000 6000.000 B 106.12040 1
1.57525805E+01 2.92335816E-02-1.04827309E-05 1.68296774E-09-1.00203581E-13 2
-7.36718351E+04-4.95223169E+01 9.20684777E+00 8.63741878E-03 1.00412665E-04 3
-1.37447381E-07 5.52766446E-11-7.00859355E+04-6.62496167E+00-6.63153932E+04 4
149-32-6
C4H10O4 1,2,3,4-Erythritol (ButaneTetraol) SIGMA=2 STATWT=1 IA=27.9851
Ir(-CH2(OH)=1.493 ROSYM=1 V(3)=470 Nu=3844,3789,3784.5,3744,3122,3062,3032,
3020,3012,2969,1539,1515,1486.5,1445,1428,1417,1405,1378,1330,1308,1286,1241.5,
1212,1203,1137,1133,1102,1076.5,1071,1024,985,906,853,686,589,576,544,491,437,
407,377,320,246,[228.5,206,153.5,105.5,62.7 int rot] REF=Burcat B3LYP/6-31G(d)
HF298=-182.20 kcal REF=RMG Green 2013 {HF298=-182.1 kcal REF=NIST 94;
HF298=-182.4 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.60%.
C4H10O4 ErythritolT 1/16C 4.H 10.O 4. 0.G 200.000 6000.000 B 122.11980 1
1.95256025E+01 2.60131053E-02-9.21432940E-06 1.47499525E-09-8.78761359E-14 2
-1.00698161E+05-7.60362211E+01 3.37767316E-01 4.73140618E-02 5.30768652E-05 3
-1.16319020E-07 5.33018227E-11-9.41539715E+04 2.99793419E+01-9.16860765E+04 4
109-79-5
C4H10S 1-Butanethiol C4H9SH SIGMA=1 STATWT=1 IA=5.2637 IB=63.8326
IC=67.0085 Ir(CH3)=0.5145 ROSYM=3 V(3)=270. cm-1 Ir(SH)=0.55764 ROSYM=1
V(3)=600. cm-1 Ir(C2H5)=4.6966 ROSYM=1 V(3)=1200. cm-1 Nu=3122.6,3116,3111,
3078,3069,3054,3046,3039,3028,2681,1542,1529.6(2),1518(2),1443.5,1417,1354(2),
1324.5,1277,1247.5,1144,1094,1072,1040,939.5,934,855,803,749,738,390,318.6,249,
187 HF298=-20.536+/-2 kcal REF=Burcat G3B3 {HF298=-26.0 kcal REF=NIST 94}
Max Lst Sq Error Cp @ 200 K & 6000 K 0.57%.
C4H10S C4H9SH T02/13C 4.H 10.S 1. 0.G 200.000 6000.000 B 90.18820 1
1.06272657E+01 2.68607695E-02-9.55936127E-06 1.53059845E-09-9.10323528E-14 2
-1.57543575E+04-2.58577970E+01 7.43822358E+00-7.92238389E-04 1.02590961E-04 3
-1.31945915E-07 5.20772086E-11-1.31867720E+04-8.00716475E-01-1.03340574E+04 4
352-93-2
C4H10S DiEthylSulfide (C2H5)2S SIGMA=2 STATWT=1 IA=5.8943 IB=49.5314
IC=53.3216 [Ir(CH3)=0.5145 ROSYM=3 V(3)=270. cm-1]x2 Ir(C2H5)=4.6966 ROSYM=1
V(3)=1200. cm-1 Nu=3132.6(2),3122(2),3093,3089,3055.3(2),3049(2),1535.3(2),
1523(3),1515,1439(3),1300,1284,1279,1110,1065(2),1048,1001.5,998,810.5,794,691,
687,336,327,249.5,246 HF298=-19.517+/-2 kcal REF=Burcat G3B3 {HF298=-83.5+/-
2.3 kcal REF=Voronkov et al Dokl Phys Chem (Engl Trans) 307,(1989),650} Max
Lst Sq Error Cp @ 200 @ 6000 K 0.59%.
C4H10S (C2H5)2S T02/13C 4.H 10.S 1. 0.G 200.000 6000.000 B 90.18820 1
1.00239649E+01 2.76221895E-02-9.87790929E-06 1.58632277E-09-9.45298847E-14 2
-1.50813494E+04-2.44615211E+01 7.55497975E+00-3.44520317E-03 1.08517843E-04 3
-1.37179986E-07 5.38124043E-11-1.26337284E+04-2.75815637E+00-9.82127967E+03 4
44209-06-5
C4H11O+ Oxonium-Ethyl-Dimethyl (CH3)2-O-C2H5+ SIGMA=2 STATWT=1 IA=10.9742
IB=23.9455 IC=31.2570 Ir(CH3)=0.52354 ROSYM=3 V(3)=411 cm-1 Nu=3247,3232,
3212,3210,3193,3163,3142,3110,3104,3100,3075,1533,1522(2),1516,1512,1501,
1496(2),1469,1445,1416,1329,1269,1231,1205,1151,1143,1115,984,955,857,820,687,
440,403,334,288,228,185,163 HF298=497.984+/-8 kJ REF=Burcat G3B3 (thermal
electron) {HF298=490.+/-15 kJ REF=Tu Holmes JAS For Mass Spectr 10,(1999),386
(stationary electron)} Max Lst Sq Error Cp @ 1300 K 0.63%.
C4H11O+ Oxonium T10/14C 4.H 11.O 1.E -1.G 298.150 6000.000 B 75.12899 1
9.41866464E+00 3.13815691E-02-1.11039894E-05 1.77410334E-09-1.05428724E-13 2
5.46000657E+04-2.53557791E+01 4.76501693E+00 1.78290766E-02 5.63814406E-05 3
-7.68147655E-08 2.92041503E-11 5.73201177E+04 5.46915280E+00 5.98933671E+04 4
1476849-22-5
C4H11O+ DiEthyl Oxonium (C2H5)2OH+ SIGMA=2 STATWT=1 IA=8.1467 IB=34.3188
IC=34.6674 [Ir(CH3)=0.52354 ROSYM=3 V(3)=680.cm-1]x2 Nu=3651,3213,3195,3164,
3151,3142.5(2),3132,3123,3074,3065,1527(2),1512.2(2),1522,1507,1456,1447,1442,
1400,1386,1323,1296,1216,1150,1126,1090,980,973,833,811,775,716,630,404,401,283,
259,214 HF298=468.077+/-8. kJ REF=Burcat G3B3 (thermal Electron) Max Lst Sq
Error Cp @ 1300 K 0.59%.
C4H11O+ (C2H5)2OH+T11/14C 4.H 11.O 1.E -1.G 298.150 6000.000 B 75.12899 1
9.93034521E+00 3.02853390E-02-1.06660779E-05 1.69877827E-09-1.00731034E-13 2
5.09606767E+04-2.83500513E+01 3.23373030E+00 3.04473021E-02 2.67898693E-05 3
-4.94050560E-08 2.00818078E-11 5.38304451E+04 1.10075657E+01 5.62964023E+04 4
627-49-6
C4H11P DiethylPhosphine (C2H5)2PH SIGMA=3 STATWT=1 IA=6.6186 IB=51.8905
3109.9(2),3084(2),3042.2(2),3041(2),2351,1517.3(2),1514.3(2),1491.8,1484,
1427.2(2),1304,1282(2),1269,1084,1073,1070,1027,996,988,869,837,721,705,654,649,
316,308,237,231,[138,87,64.4 internal rotation] HF298=-20.44+/-2. kcal
REF=Burcat G3B3 {HF298=-24. kcal estim REF=Lias et al JPCRD 17,(1988),
Suppl 1; HF298=-89.6+/-2.1 kJ REF=Korcher Baer et al JPC 111(1),
(2007),16 mass spectrom} Max Lst Sq Error Cp @ 6000 K 0.58%
C4H11P DiEthylP T 7/16C 4.H 11.P 1. 0.G 200.000 6000.000 B 90.10390 1
1.13426818E+01 2.90856730E-02-1.03479424E-05 1.65927538E-09-9.88496925E-14 2
-1.60114351E+04-3.47020239E+01 5.19102276E+00 2.34294626E-02 4.52843757E-05 3
-7.16137386E-08 2.93497157E-11-1.31472365E+04 2.69437952E+00-1.02857486E+04 4
921756-46-9
C4H11P+ DiethylPhosphine cation (C2H5)2PH+ SIGMA=3 STATWT=2 IA=5.5548
IB=54.3448 IC=57.4885 [Ir(CH3)=0.51547 ROSYM=3 V(3)=700. cm-1]x3 Nu=3156(2),
3151(2),3103(2),3071.2(2),3018,3010,2496,1510.3(2),1507.3(2),1439,1437(2),
1430.5,1293,1283,1437(2),1430.5,1293,1283,1258,1235,1083,1071,1055,987,972,968,
872,774,701,663.5,658,,501,302,290,222,220,[109,65,56 internal rot]
HF298=711.000+/-8. kJ thermal electron REF=Burcat G3B3 {HF298=742 kJ estimate
REF=Lias etal. JPCRD 17(1988) Suppl. 1; HF298=676.1+/-2.5 kJ thermal electron
REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom}} Max Lst Sq Error Cp
@ 1300 K 0.58%.
C4H11P+ DiEthylP+ T 7/16C 4.H 11.P 1.E -1.G 298.150 6000.000 B 90.10335 1
1.16787301E+01 2.86429491E-02-1.01550980E-05 1.62447902E-09-9.66135917E-14 2
7.97832193E+04-3.52598377E+01 3.08153772E+00 4.27031077E-02-5.21835820E-06 3
-1.81613774E-08 9.28953680E-12 8.27739864E+04 1.18476823E+01 8.55131571E+04 4
N/A
C4H11P- DiethylPhosphine anion (C2H5)2PH- SIGMA=3 STATWT=2 IA=12.0222
IB=66.7050 IC=74.4866 [Ir(CH3)=0.51547 ROSYM=3 V(3)=700. cm-1]x3 Nu=3193,
3109,3089,3054,3051,3033,3011,2998,2944,2795,2259,1512,1500,1497,1487.5,1481,
1474,1400.7(2),1274,1246,1212,1066.2(2),1014,1004.5,961,846,819,681,607,478,356,
321,295,254,127,119,58,[39,10.97 internal rot] HF298=95.064+/-8. kJ thermal
C4H11P- DiEthylP- T 7/16C 4.H 11.P 1.E 1.G 298.150 6000.000 B 90.10445 1
1.33571494E+01 2.72720810E-02-9.68915817E-06 1.55196569E-09-9.23803318E-14 2
5.42239325E+03-3.88415695E+01 6.66273888E+00 3.77186541E-02-6.19183185E-06 3
-1.18099677E-08 6.02006419E-12 7.84573623E+03-1.86758948E+00 1.14335060E+04 4
75-76-3
C4H12Si TetraMethylSilane Si(CH3)4 SIGMA=8 STATWT=1 IA=27.5158 IB=27.5212
IC=27.5255 [Ir(CH3)=0.5157 ROSYM=3 V(3)=1700. cm-1]x4 Nu=3116.3(3),3113(5),
3039,3036(3),1491.5(2),1489,1473.3(3,1471.4(2),1322,1309.6(3),901.4(3),844(2),
699,694.6(2),690(3),574,229.6(3),183(2),[165,158,155,140 internal rotation]
HF298=-219.338+/-8 kJ REF=Burcat G3B3 {HF298=-286.6 kJ REF-JANAF 60} Max Lst
Sq Error Cp @ 6000 K 0.46%.
C4H12Si Si(CH3)4 T 1/16C 4.H 12.SI 1. 0.G 200.000 6000.000 B 88.22358 1
1.67322026E+01 2.60756925E-02-9.16695471E-06 1.45810044E-09-8.63770970E-14 2
-3.37311844E+04-6.42852938E+01 2.20422484E+00 5.65017664E-02-8.38450759E-06 3
-3.71310877E-08 2.18222678E-11-2.94114912E+04 1.26390256E+01-2.63801273E+04 4
62804-39-1
C4H12Si+ TetraMethylSilane cation SIGMA=12 STATWT=2 IA=28.7233 IB=28.7383
IC=28.9312 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1700. cm-1]x4 Nu=3258(3),3156.5(2),
3114,3111.5(2),3085,3027,3020.3(2),1471,1448.2(2),1437(2),1419,1414(2),1326,
1300.4(2),1101,906.2(2),870,744.5(2),722,663(2),595,476,473,282,222(2),218,145,
140,[138,132,131,94 int.rot] HF298=706.536+/-8 kJ thermal electron REF=Burcat
C4H12Si+ cation T 2/16C 4.H 12.SI 1.E -1.G 298.150 6000.000 B 88.22303 1
1.78639104E+01 2.47668553E-02-8.62678380E-06 1.36338715E-09-8.03960229E-14 2
7.75060039E+04-6.79010907E+01 4.19627165E-01 8.20254461E-02-7.97516826E-05 3
4.00188379E-08-7.42525551E-12 8.18344006E+04 1.98546722E+01 8.49762644E+04 4
542-91-6
C4H12Si DiEthylSilane (C2H5)2SiH2 SIGMA=4 STATWT=1 IA=6.3195 IB=56.6674
IC=59.9485 [Ir(CH3)=0.51547 ROSYM=3 V(3)=480. cm-1]x2 [Ir(c2h5)=2.859
ROSYM=1 V(3)=1700. cm-1]x2 Nu=3112(2),3101.7(2),3067,3063,3041..5(2),3031,
3028,2202.7(2),1536.5(2),1533(2),1492,1487,1443(2),1289(2),1284,1275,1057,1037,
1016,998,992,986,966,840,798,768.5,674.5,660,570,471,290,263,220,[214,106,77.13,
58.8 internal Rot] HF298=-25.335+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 6000 K 0.56%.
C4H12Si (C2H5)2SiHT 2/16C 4.H 12.SI 1. 0.G 200.000 6000.000 B 88.22358 1
1.36760431E+01 2.95421431E-02-1.05865993E-05 1.69847501E-09-1.01118716E-13 2
-1.94876709E+04-4.47679001E+01 6.71319547E+00 1.28022535E-02 9.01143699E-05 3
-1.26962991E-07 5.15621158E-11-1.58891485E+04-3.09500437E-01-1.27489942E+04 4
150374-45-1
C4H12Si+ DiEthylSilane cation (C2H5)2SiH2+ SIGMA=4 STATWT=1 IA=7.6952
[Ir(c2h5)=2.859 ROSYM=1 V(3)=1700. cm-1]x2 Nu=3183.8(2),3152.4(2),3111.5(2),
3097.6(2),2952,2940,2336,2308,1513.8(2),1484,1475,1428(2),1379(2),1228(2),1227,
1071,964,942,938,926.5,917,911.5(2),776.5,744,707,566(2),467,249,232,194.5,177,
[115,113,58(2) Internal Rotation] HF298=821.349+/-8. kJ Thermal Electron
(C2H5)2SiH2+ T 2/16C 4.H 12.SI 1.E -1.G 298.150 6000.000 B 88.22303 1
1.50802822E+01 2.80051052E-02-9.96644898E-06 1.59096503E-09-9.43731118E-14 2
9.18660138E+04-5.02682519E+01 2.33946888E+00 5.61274543E-02-2.17717418E-05 3
-1.05287333E-08 8.44908226E-12 9.58019836E+04 1.74265012E+01 9.87850156E+04 4
594-27-4
C4H12Sn TetraMethylStanum Sn(CH3)4 SIGMA(external)=12 STATWT=1
IA=IB=IC=35.1336 (IB=0.50857 ROSYM=3 V3=154. cm-1)x3 IB=0.50857 ROSYM=3
V3=147. cm-1 Nu=2928(3),2926(5),2859,2857(3),1444.5(3),1435(5),1257,1246,
768(3),766(2),656.5(3),486(3),465,136(3),126(2) HF298=-20.502+/-4.2 kJ
HF0=+11.00 kJ REF=Allendorf & Melius JPC A 109(2005),4939 Max Lst Sq Error
Cp @ 6000 K 0.55%
Sn(CH3)4 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 B 178.84808 1
1.38790401E+01 2.92000977E-02-1.04178179E-05 1.67323152E-09-9.97829904E-14 2
-8.81907052E+03-4.02553679E+01 6.19363827E+00 3.87714034E-02 5.88990229E-06 3
-3.20231048E-08 1.54029293E-11-6.03168664E+03 2.46477535E+00-2.46576166E+03 4
871-33-0
C4H12Sn DiEthylDiHydroxyStanum (C2H5)2SnH2 SIGMA(external)=2 STATWT=1
IA=18.0524 IB=56.3213 IC=68.6493 Ir(C2H5)=3.2144 ROSYM=1 V3=430.2 cm-1
Ir(C2H5)=3.02226 ROSYM=1 V3=447.7 cm-1 Ir(CH3)=0.4968 ROSYM=3 V3=1025 cm-1
Ir(CH3)=0.5069 ROSYM=3 V3=14002.5 cm-1 Nu=2915.5(2),2898(2),2892.5(2),
2863.5(2),2849.5(2),1760,1752,1475(2)1470(2),1439(2),1396.5(2),1236,1233,
1221(2),1002,996,938,933,931(2),704,677,672,580,513,463,449,347,244,211,207.5
HF298=56.484+/-7.6 kJ HF0=90.910 kJ REF=Allendorf & Melius JPC A 109(2005),4939
H2Sn(C2H5)2 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 B 178.84808 1
1.53342568E+01 2.85972363E-02-1.03797982E-05 1.67880820E-09-1.00479429E-13 2
-3.20700314E+02-4.91843361E+01 5.22643062E+00 3.83917158E-02 2.00663186E-05 3
-5.18248688E-08 2.32704274E-11 3.44291836E+03 7.61234779E+00 6.79342499E+03 4
1071-98-3
C4N2 CARBON SUBNITRID (2-BUTYNEDINITRILE) SIGMA=2 STATWT=1 B0=0.044891 cm-1
Nu=2333,2267,2241,1154,640,504(2),471(2),263(2),107(2) REF=Khanna et al Spectro-
chim Acta 43A,(1987),421 & Brown et al JPC 93(1989),5679 HF298=529.2+/-0.8 kJ
REF=TRC 12/93 Max Lst Sq Error Cp @ 1300 K 0.43%
C4N2 g 6/01C 4.N 2. 0. 0.G 200.000 6000.000 B 76.05628 1
1.04153519E+01 5.71823954E-03-2.12579288E-06 3.50943265E-10-2.13327917E-14 2
6.00000379E+04-2.67166250E+01 2.17476309E+00 4.76126863E-02-8.98016589E-05 3
8.41509508E-08-2.97993323E-11 6.15242900E+04 1.16619961E+01 6.36477676E+04 4
132029-05-1
C4N8O6 DDFP 1,4-DiNitro-DiFurazano-Piperazine SIGMA=4 STATWT=1 IA=148.5664
IB=178.5578 IC=286.0760 [Ir(NO2)=5.96 ROSYM=2 V(3)=150. cm-1] Nu=1772,1767,
1658,1635,1570,1556,1462,1402,1353,1333,1316,1249,1138,1059,996,949,945,912,904,
871,863,852,801,793,735,725,717,712,611,604,499,485,482,452,429,426,378,349,303,
280,249,174,160,120,64,62 REF=Burcat B3LYP/6-31(d) HF298=173.1+/-3. kcal
REF=Osmont & Catoire C&F 151,(2007),262 {HF298=178.74 kcal REF=Yong,Weihua,
Heming Struct Chem 24(4),,(2013),1071} Max Lst Sq Error Cp @ 1300 K 0.55%.
C4N8O6 DDFP T 8/14C 4.N 8.O 6. 0.G 200.000 6000.000 B 256.09312 1
3.19751109E+01 1.92588683E-02-7.63147650E-06 1.30708449E-09-8.13335936E-14 2
7.40398595E+04-1.34520868E+02 1.44726761E+00 9.08547501E-02-4.34912779E-05 3
-2.46037912E-08 2.06213050E-11 8.30602202E+04 2.61533207E+01 8.71068049E+04 4
12595-82-3
C5 singlet linear SIGMA=2 STATWT=1 IB=32.7 Nu=1600,400,1950,1540,520(2),
330(2),130(2) REF=Gurvich 91 HF0=1061.18+/-8. kJ REF=Karton Martin Molec.
Phys. 107,(2009),977 {HF0=1040.+/-60. kJ HF298=1050.92 KJ REF=Gurvich 1991;
HF298=1079.5+/-18. kJ REF=Van Orden & Saykally Chem.Rev 98,(1998),2313}
C5 singlet T 4/09C 5. 0. 0. 0.G 200.000 6000.000 B 60.05350 1
9.57457778E+00 3.86015281E-03-1.47557187E-06 2.48047048E-10-1.52658925E-14 2
1.25601820E+05-2.37138849E+01 3.35872933E+00 3.24350990E-02-5.93058881E-05 3
5.60115450E-08-2.03075453E-11 1.26924549E+05 6.04912423E+00 1.28944731E+05 4
118-74-1
C5Cl6 PerChloCycloPentadiene SIGMA=2 STATWT=1 IA=157.7722 IB=166.6991
IC=273.7017 Nu=1664,1626,1239,1184,1137.5,962,959,787,710,674.5,659,644,548.5,
390,388,371,357,337,237.6,200,173,165.4,164.8,132.5,124.3,79.94,61.27
REF=Burcat B3LYP/6-31G(d) HF298=-11.7+/-4.4 kJ REF=Lyubarskii & Smolyanets
Vses. Konf.Kalorim. Rasshir. Tezisy Dokl. 7th, (1977),1,119-121. Max Lst Sq
Error Cp @ 1300 K 0.35%.
C5Cl6 CycloPer T10/08C 5.CL 6. 0. 0.G 200.000 6000.000 B 272.76970 1
2.39159278E+01 7.18195236E-03-2.79592982E-06 4.75524205E-10-2.94989886E-14 2
-9.97678914E+03-8.68419540E+01 4.61554791E+00 7.67597084E-02-1.04982388E-04 3
7.28115486E-08-2.04564411E-11-5.40175215E+03 8.99054750E+00-1.40717853E+03 4
699-39-8
C5F6 PerfluoroCycloPentadiene SIGMA=2 STATWT-1 IA=65.8686 IB=71.9124
IC=122.6624 Nu=1835,1815,1430,1409,1361,1201.5,1167,1151,1016,1005.5,809,649.5,
646.5,627,547,482.5,450,439,401.6,319,256,236,233.4,187.7,172.1,102.4,94.35
HF298=-222.989+/-2. kcal REF=Burcat G3B3. Max Lst Sq Error Cp @ 1300 K 0.47%.
C5F6 CycloPerF T10/08C 5.F 6. 0. 0.G 200.000 6000.000 B 174.04392 1
2.11652976E+01 9.87525990E-03-3.82244442E-06 6.47724073E-10-4.00808323E-14 2
-1.20271707E+05-7.91397136E+01 3.04486174E+00 6.62763483E-02-7.30154024E-05 3
4.11912388E-08-9.67129009E-12-1.15497133E+05 1.31205110E+01-1.12211781E+05 4
678-26-2
C5F12 PERFLUOROPENTANE (FC-4-1-12) SIGMA=18 CALCULATED and EXTRAPOLATED USING
NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-607.86 KCAL Max Lst Sq Error Cp
@ 1400 K 0.18%
C5F12 FC 41-12 T12/94C 5F 12 0 0G 298.150 5000.000 E 288.03584 1
0.36667427E+02 0.11143649E-01-0.46707310E-05 0.86434283E-09-0.58866364E-13 2
-0.31952055E+06-0.15059131E+03 0.41651260E+00 0.12785646E+00-0.14464730E-03 3
0.74809522E-07-0.14534599E-10-0.31055833E+06 0.32067147E+02-0.30588830E+06 4
104602-63-3
C5H RAD STATWT=2 IB=35.038 NU=3323,2230,2078,1273,729,625(2),540(2),350(2),
148(2) HF298=860.+/-20. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),
53 {HF298=778.3 kJ REF=DUFF & BAUER JCP 36,(1962),1754.} MAX LST SQ ERROR
Cp @ 1300 K 0.38 % .
C5H T11/07C 5.H 1. 0. 0.G 200.000 6000.000 C 61.06144 1
9.92848338E+00 5.92400914E-03-2.14778074E-06 3.48972978E-10-2.09879567E-14 2
9.98836122E+04-2.52105925E+01 1.01045372E+00 4.79811849E-02-8.36082003E-05 3
7.34960733E-08-2.48468148E-11 1.01604917E+05 1.68900980E+01 1.03433636E+05 4
117992-78-6
C5H2 RAD *HC=C=C=C=CH* Biradical SIGMA=2. T0=0 STATWT=3. IB=37.7286
NU=627(2),350(2),1900,630(2),3329(2),1800,550(2),1570,450(2),843 T0=1576.4
STATWT=2. T0=2624. STATWT=1. HF0=165. kcal HF298=165.224 kcal REF=DUFF &
BAUER Los-Alamos Rept.2556 (1961), also JCP 36,(1962),1764 {HF298=172.58 kcal
REF=Thergas; HF298=230.6 kcal REF=NIST 94} MAX LST SQ ERROR CP @ 400 K 0.42 % .
C5H2 *HC=C=C=C=CH*T 3/10C 5.H 2. 0. 0.G 200.000 6000.000 C 62.06938 1
1.09572901E+01 8.08126360E-03-3.01049911E-06 4.97347268E-10-3.02394661E-14 2
7.89310758E+04-3.40756403E+01-2.42741060E+00 6.73069275E-02-1.12795825E-04 3
9.67524018E-08-3.23409316E-11 8.16964278E+04 3.00422504E+01 8.31436658E+04 4
591755-73-6
C5H2Cl2O 3.4-DICHLORO-2,4-CYLOPENTADIENE-1-ONE SIGMA=2 IA=42.3909 IB=71.0170
IC=113.407915 NU=3286,3285,1814,1652,1620,1278,1218,1136,1103,929,886,863,766,
713,695,629,529,479,422,378,292,176,148,143 HF298=-12.17 kJ HF0=-5.59 kJ
REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.44%
C5H2Cl2O 3,4-Cyc T06/03C 5.H 2.O 1.CL 2.G 200.000 6000.000 B 148.97418 1
1.57844051E+01 1.13161217E-02-4.17819275E-06 6.87366689E-10-4.17039260E-14 2
-7.74449233E+03-5.36347657E+01 1.25636860E+00 5.24381406E-02-4.28285490E-05 3
1.08399553E-08 1.86208134E-12-3.81291739E+03 2.10643718E+01-1.46370622E+03 4
591768-87-5
C5H2Cl3 TRI-CHLORO-1,3,4-CYCLOPENTADIENYL RADICAL STATWT=2 SIGMA=2
Ia=41.11508 Ib=112.3192 Ic=153.4698 Nu=3289,3288,1505,1496,1365,1269,
1239,1103,1051,912,821,799,737,620,601,594,472,381,375,325,200,169,161,125
HF298=152.68 kJ HF0=158.05 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635
C5H2Cl3 1,3,4 tr T 6/03C 5.H 2.CL 3. 0.G 200.000 6000.000 B 168.42748 1
1.68990170E+01 1.02613023E-02-3.78469676E-06 6.22286260E-10-3.77437852E-14 2
1.18158638E+04-5.72327613E+01 1.95135592E+00 5.38396460E-02-4.68814466E-05 3
1.40727391E-08 9.77870650E-13 1.57742002E+04 1.92546669E+01 1.83630785E+04 4
N/A
C5H2Cl3 1,3,4-TriChloro-1,2,4-Pentatriene-5-yl HClC=C=CCl-CCl=CH* STATWT=2
SIGMA=1 IA=60.5190 IB=110.8803 IC=164.2492 Ir=15.1217 V3=3500. cm-1 estim.
Nu=3332,3217,2048,1646,1367,1233,1069,824,811,763,666,649,603,585,520,464,375,
316,297,236,189,104.6,68.37 HF298=109.958 kcal REF=Burcat G3B3 calc {NoNIST;
HF298=50.2 kcal REF=THERGAS very approx.} Max Lst Sq Error Cp @ 1300 K 0.42%
C5H2Cl3 Radical T05/07C 5.H 2.CL 3. 0.G 200.000 6000.000 B 168.42748 1
1.80490622E+01 8.98650359E-03-3.45735225E-06 5.82188518E-10-3.58328874E-14 2
4.86865235E+04-5.76751579E+01 1.80193647E+00 7.15385441E-02-1.02932653E-04 3
7.65273630E-08-2.28106218E-11 5.23847266E+04 2.21202594E+01 5.53326981E+04 4
N/A
C5H2N3O6 1,3,4-triNitro-2,4-Cyclopentadiene-1-yl C5H2(NO2)3 SIGMA=2 STATWT=2
A=3.6246 B=1.6655 C=1.1890 [Ir(NO2)=5.96 ROSYM=2 V(3)=600. cm-1]x3
Nu=3301,3297,1650,1641,1631,1582,1486,1431,1413,1391,1364,1309,1173,1165,1086,
1068,870,864,858,845,802,752,742,728,712,648,589,548,510,479.5,361,351,317,268,
235,163,159,135,101 REF=Burcat B3LYP/6-31G(d) HF298=155.034 kJ REF=Pitz &
Westbrook Proc. Comb. Inst. 31,(2007),2343 Max Lst Sq Error Cp @ 1300 K 0.53%
C5H2N3O6* CPD-triNT 7/14C 5.H 2.N 3.O 6.G 200.000 6000.000 B 200.08600 1
2.60773775E+01 1.77275025E-02-6.91292098E-06 1.17034020E-09-7.22140627E-14 2
8.21510371E+03-1.06880209E+02 5.29493602E+00 6.68078840E-02-3.53474066E-05 3
-9.13676531E-09 1.03714370E-11 1.44235624E+04 2.64146111E+00 1.86461980E+04 4
115236-82-3
C5H3 1,3PENTADIYNE-5-YL RAD SIGMA=2 STATWT=2 IA=.2813 IB=39.0398 IC=39.3211
NU=3012,3102,1410,1090,935,3005,615,629,870,1950,2100,1200,480,220,530,350,200,
300 REF=DUFF & BAUER MAX LST SQ ERROR CP @ 1300 K 0.47 %. HF298=602.58 KJ
ESTIMATED BY USING BOZZELLI & RITTER'S PROGRAM FROM 1,3 PENTADIYINE
C5H3 T 2/92C 5H 3 0 0G 200.000 6000.000 C 63.07882 1
0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13 2
0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04 3
0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05 4
78596-35-7
C5H3 1,4-PENTADIYNE-3-YL RADICAL (HCCCH*CCH) SIGMA=2 STATWT=2 IA=2.8885
IB=30.7707 IC=33.659 NU=138,330(2),347,483,484,560,612,644,645,886,1058,1324,
1718,1817,2993,3242,3245 REF=Sandia BAC/MP4 Database by C. Melius, Private Commu
HF298=134.945+/-10.3 KCAL Max Lst Sq Error Cp @ 1300 K 0.39%
C5H3 1,4DIYNE3YL T 3/94C 5H 3 0 0G 200.000 6000.000 B 63.07882 1
0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13 2
0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04 3
0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 4
474977-33-8
C5H3 CYCLOPENTATRIENE-YL (RADICAL OF 1,2,4-CYCLOPENTATRIENE NONSYM) STATWT=2
SIGMA=1 IA=5.9923 IB=10.94909 IC=16.9413 NU=305,380,533,595,669,766,833.4(2),
1041,1057,1150,1180,1319,1567,1614,3236,3260,3312 HF298=171.806+/-2 REF=Burcat
G3B3 {HF298=166.771+/-17.8 kcal REF=Sandia BAC/MP4 Database C. Melius Private
Communication; Allendorf's Database HF298=166.8+/-7.9 kcal} Max Lst Sq Error
Cp @ 200 K 0.50%
C5H3 CycloPentat T 9/10C 5.H 3. 0. 0.G 200.000 6000.000 B 63.07732 1
9.96855619E+00 1.06986351E-02-3.84712340E-06 6.21851452E-10-3.72710572E-14 2
8.22103989E+04-2.73350070E+01 8.34767122E-01 2.87964224E-02-2.96406087E-07 3
-2.65865472E-08 1.46564120E-11 8.49750849E+04 2.12818722E+01 8.64556425E+04 4
N/A
C5H3+ 1,2,4-CYCLOPENTATRIENE NONSYM Cation SIGMA=1 STATWT=1 IA=4.7745
IB=12.4747 IC=17.2492 Nu=3290,3276,3261,1768,1630,1258,1220,1139,1039.5,994,
936,839,830,729,620,460,407,339 HF298=1523.7+/-8. kJ REF=Burcat G3B3 thermal
electron convention Max Lst Sq Error Cp @ 1300 K 0.50%
C5H3+ CycloPent T 1/12C 5.H 3.E -1. 0.G 298.150 6000.000 B 63.07677 1
9.64328461E+00 1.09961819E-02-3.95574785E-06 6.39565175E-10-3.83384064E-14 2
1.79119899E+05-2.63993609E+01-1.36301656E+00 4.41938035E-02-4.08975505E-05 3
1.79205936E-08-2.56888465E-12 1.82027176E+05 2.97750476E+01 1.83257943E+05 4
57659-99-1
C5H3Cl3 Cyclo-1,2,4-trichloro-2,4-pentadiene SIGMA=1 STATWT=1 IA=46.3023
IB=114.0015 IC=154.6088 Nu=3282,3271,3101,1668,1604,1332,1265,1241,1220,1130,
1055,1015,892,873,860,806,733,591,558,480,415,375,317,205,168,140,95.7
C5H3CL3 CY-1,2,4ClT 6/07C 5.H 3.CL 3. 0.G 200.000 6000.000 B 169.43542 1
1.65989303E+01 1.31576429E-02-4.81535638E-06 7.87559686E-10-4.75896852E-14 2
6.94198730E+02-5.63156293E+01 2.54323269E+00 4.54553226E-02-1.59327615E-05 3
-2.04616589E-08 1.40770520E-11 4.79423450E+03 1.75906251E+01 7.39829142E+03 4
591755-74-7
C5H3Cl3O 1-hydroxy-1,3,4-trichloro-cyclopentadiene SIGMA=1 IA=56.3622
IB=129.8008 IC=158.7470 Ir=0.1424 V(3)=1116.8 cm-1 ROSYM=1 NU=3702,3281,
3280,1666,1633,1322,1300,1210,1204,1164,1066,939,899,865,803,789,639,625,521,
501,435,430,351,332,295,245,171,136,91 HF298=-104.72 kJ HF0=-93.65 kJ
REF=Janoschek Fabian J Mol Struct 661/2 (2003),635 Max Lst Sq Error Cp @ 1300 K
0.36%
C5H3Cl3O 1-hydroxyT06/03C 5.H 3.O 1.CL 3.G 200.000 6000.000 B 185.43482 1
1.97505887E+01 1.23107559E-02-4.45238080E-06 7.22906086E-10-4.34762350E-14 2
-2.01911038E+04-7.16503477E+01 4.45787154E-01 7.64329241E-02-8.51510547E-05 3
4.54054089E-08-8.84467176E-12-1.54582149E+04 2.52357971E+01-1.25948492E+04 4
13086-68-5
C5H3N CYANO VINYL ACETYLENE HCC-CH=CH-CN SIGMA=1 STATWT=1 IA=1.7817
IB=57.4233 IC=59.2050 No Internal Rotation Nu=3492,3209,3181,2341,2222,1669,
1335,1304,1052,1034,981,860,641,623,558,543,521,384,256,134,126 HF298=422.6 kJ
HF0=426.538 kJ REF=Burcat G3B3 calc {HF298=416.3 kJ REF=MACKIE & COLKET
22 COMB. SYMP. 1990} Max Lst Sq Error Cp @ 6000 0.44%
C5H3N CyanoVinyl A01/05C 5.H 3.N 1. 0.G 200.000 6000.000 B 77.08406 1
1.12214716E+01 1.21359183E-02-4.33358316E-06 6.96955569E-10-4.16178238E-14 2
4.63247595E+04-3.05570137E+01 1.68494050E+00 4.34233565E-02-4.45293097E-05 3
2.43654701E-08-5.26531282E-12 4.87437574E+04 1.75458535E+01 5.08284058E+04 4
4729-01-5
C5H4 1,3 PENTADIYNE HCC-CC-CH3 SIGMA=3 STATWT=1 IA=0.5256 IB=IC=41.3285
No Internal Rotor NU=3497,3102(2),3038,2363,2183,1501(2),1440,1192,1063(2),
690(2),686,575(2),346(2),158(2) HF298=411.835 kJ HF0=416.82 kJ REF=Burcat
G3B3 calc {HF298=95.5 kcal REF=NIST 91} Max Lst Sq Error Cp @ 6000 K 0.48%
C5H4 1,3 DiYne A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1
9.31656215E+00 1.37165199E-02-4.87209640E-06 7.80513961E-10-4.64725769E-14 2
4.56259628E+04-2.31942358E+01 2.12483066E+00 3.62486885E-02-3.30843646E-05 3
1.74658596E-08-3.85998715E-12 4.75470659E+04 1.34500476E+01 4.95321196E+04 4
24442-69-1
C5H4 1,4 PENTADIYNE HCC-CH2-CCH SIGMA=2 IA=4.3656 IB=29.7157 IC= 33.5673
NU=138,313,330,341,558,605,606,629,632,908,953,1004,1254,1359,1486,2248,2256,
3020,3046,3495(2) HF298=108.022 kcal HF0=109.22 kcal REF=Burcat G3B3 calc.
{HF298=111.083+/-4.34 kcal. REF=Sandia BAC/MP4 Database of. Melius, Private
Communication.} Max Lst Sq Error Cp @ 6000 K 0.43%
C5H4 1,4 DIYNE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1
1.01601157E+01 1.27915774E-02-4.50070751E-06 7.16461181E-10-4.24716335E-14 2
5.02537981E+04-2.60574377E+01 5.79688527E-01 4.87731655E-02-5.94800335E-05 3
4.04270841E-08-1.11749295E-11 5.24687091E+04 2.11761240E+01 5.43584707E+04 4
21986-03-8
C5H4 PENTATETRAENE CH2=C=C=C=CH2 SIGMA=4 STATWT=1 IA=0.5758 IB=40.3081
IC=40.3088 Nu=3213(2),3142(2),2245,1970,1538,1463,1344,1025(2),850(2),761,699,
601(2),360(2),162(2) HF298=444.466 kJ HF0=449.702 kJ REF=Burcat G3B3 calc
{HF298=115.1 kcal REF=NIST 91} Max Lst Sq Error Cp @ 6000 K 0.48%
C5H4 TETRAENE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1
9.72209830E+00 1.34135944E-02-4.77702792E-06 7.66673595E-10-4.57075766E-14 2
4.93744234E+04-2.60458810E+01 1.80277794E+00 3.60967201E-02-2.72177915E-05 3
7.91927363E-09 4.78650599E-13 5.15394138E+04 1.46808125E+01 5.34567064E+04 4
33555-85-0
C5H4 1,2-PENTADIENE-4-YNE CH2=C=CHCCH SIGMA=1 STATWT=1 IA=3.1964
IB=32.3450 IC=34.9654 NU=140,305,355,360,587,628,690,727,877,905,910,995,1097,
1320,1440,1978,2154,2971,2991,3042,3273 REF= BAC/MP4 Database By C. Melius
Private Communication. HF298=103.574 kcal REF=Burcat G3B3 calc {HF298=106.107
+/-5.88 kcal REF=C. Melius database} Max Lst Sq Error Cp @ 6000 K .48%.
C5H4 1,2diene-4yneA 2/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1
1.02698973E+01 1.30734761E-02-4.68904953E-06 7.56153447E-10-4.52307822E-14 2
4.78277442E+04-2.75295590E+01 8.65430272E-01 4.15170326E-02-3.54484283E-05 3
1.30559494E-08-6.24737386E-13 5.03045116E+04 2.04152757E+01 5.21201629E+04 4
98206-69-0
C5H4 1,2,4-CYCLOPENTATRIENE NOSYM SIGMA=1 IA=7.4519 IB=10.3768 IC=17.4193
NU=285,523,604,611,742,791,854,897,972,1048,1101,1181,1239,1282,1370,1421,1527,
3175,3219,3277,3287 HF298=131.129+/-2 kcal Burcat G3B3 calc 2005 {HF298=131.808
+/-5.6 kcal REF=Sandia BAC/MP4 Database of C. Melius, Private Commun.} Max
C5H4 1,2,4-cycl T09/10C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1
9.85547525E+00 1.34206255E-02-4.81414746E-06 7.76811325E-10-4.65000388E-14 2
6.14793869E+04-2.87183468E+01 1.15995939E+00 1.95527137E-02 3.69397840E-05 3
-7.00135769E-08 3.15533844E-11 6.45685016E+04 2.00359198E+01 6.59862982E+04 4
189230-13-5
C5H4N 1,3-Butadiene-4-cyano-1-yl RADICAL *CH=CH-CH=CH-CN SIGMA=1 STATWT=2
IA=3.0692 IB=56.2707 IC=59.3398 Ir(*CH=CH-)=2.4298 ROSYM=1 [V(3)=1049. cm-1
REF=Langowski et al THEOCHEM 258,(1992),341] Nu=3263,3198,3186,3126,2337,1671,
1636,1338,1328,1254,1144,1035,1005,919,864,843,683,567,505,437,315,201,146
HF298=120.106 kcal REF=Burcat G3B3 calc QCISD/SCF=QC {HF298=114+/-3 KCAL
REF=Mackie & Colket, 22 COMB. Symp 1990}. Max Lst Sq Error Cp @ 6000 K 0.45%.
C5H4N linear A 4/05C 5.H 4.N 1. 0.G 200.000 6000.000 B 78.09200 1
1.17573715E+01 1.38995464E-02-4.96374665E-06 7.95190495E-10-4.73266222E-14 2
5.56216989E+04-3.16348822E+01 2.68686526E+00 3.53836353E-02-1.44995476E-05 3
-1.03289761E-08 8.19905828E-12 5.82605257E+04 1.59522259E+01 6.04896625E+04 4
29761-81-7
C5H4N META PYRIDYL RADICAL SIGMA=1 STATWT=2 IA=12.7172 IB=14.5379 IC=27.2550
Nu=3206,3198,3190,3175,1629,1560,1484,1453,1343,1286,1213,1119,1074,1050,988,
983,945,921,785,688,662,578,424,391 HF298=96.855 kcal HF0=99.94 kcal
REF=Burcat G3B3 calc QCISD/SCF=QC {HF298=91.6 KCAL (FOR ORTHO AND PARA RAD.
ADD -1.5 KCAL) Mackie & Colket, 22 COMB. SYMP 1990; HF298=93.4 kcal (m,p)
REF=Kiefer Zhang et al JPC A 101,(1997),7061; HF298=93 kcal REF=NIST 94} Max
C5H4N m-Pyridyl A 2/05C 5.H 4.N 1. 0.G 200.000 6000.000 B 78.09200 1
1.03712938E+01 1.59574619E-02-5.80322295E-06 9.44993706E-10-5.69257795E-14 2
4.37175356E+04-3.13526019E+01 1.38066475E+00 1.47207328E-02 6.04123921E-05 3
-9.62107504E-08 4.11105614E-11 4.73100961E+04 2.09747610E+01 4.87390502E+04 4
65-86-1
C5H4N2O4 Orotic acid 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
SIGMA=1 STATWT=1 IA=48.5538 IB=94.8494 IC=143.4022 Ir(COOH)=4.4406 ROSYM=1
V(3)=280. cm-1 Nu=3710,3700,3685,3278,1854,1661,1644,1539,1484,1463.5,1373,
1366,1270,1224,1189,1163,1071,1006,952,872,802,789,717,683,650,627,589,586,573,
568,505.5,418.5,394,330,228,203,179,139.5 REF=Burcat B3LYP/6-31G(d)
HF298=-128.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 1300 K 0.47%.
C4H3N2O2-COOH O T 5/13C 5.H 4.N 2.O 4.G 200.000 6000.000 B 156.09634 1
2.05274049E+01 1.97861355E-02-7.22573203E-06 1.17744503E-09-7.09124849E-14 2
-7.35027586E+04-7.80704178E+01 8.79244592E-01 6.42948093E-02-2.29280986E-05 3
-2.59098901E-08 1.78582757E-11-6.76888168E+04 2.55435892E+01-6.48143066E+04 4
120-73-0
C5H4N4 9H-Purine SIGMA=1 STATWT=1 IA=20.3409 IB=47.9571 IC=68.2988
Nu=3648,3264,3203,3189,1662,1624,1536,1495,1438,1427,1374,1326,1304,1287,1210.5,
1138,1088,991,945,939,912,874,809.5(2),666,659.5,623,570,522,445,420,248,232
HF298=272.27+/-8. kJ REF=Burcat G3B3 HF298(s)=169.4+/-2.7 kJ REF=Kirklin &
Domalski JCT 16,(1984),633 Max Lst Sq Error Cp @ 200 K 0.69%.
C5H4N4 Purine T 7/14C 5.H 4.N 4. 0.G 200.000 6000.000 B 120.11222 1
1.52746285E+01 1.98667684E-02-7.27719295E-06 1.19107143E-09-7.20141787E-14 2
2.55781529E+04-5.79138382E+01 4.43882055E-01 3.29408292E-02 4.91691047E-05 3
-9.66438641E-08 4.30733093E-11 3.08861055E+04 2.50614332E+01 3.27463213E+04 4
3177-38-3
C5H4O CYCLOPENTADIENE-1-ONE SIGMA=2 A=0.273 B=0.131 C=0.088 NU=209,448,
(458),640,(632),714,729,(822),839,943,945,949,(1068,1136,1332,1678,1724,1727,
1789,1870),3161,3171,3204,3206 HF298=13.2 kcal REF=(in parenthesis EXPERIM.
M. JACOX JPCRD 19,(1990),1532) + Wang & Brezinsky JPC-A 102,(1998),1530.
C5H4O Cy CPD-ONE T 3/10C 5.H 4.O 1. 0.G 200.000 6000.000 B 80.08466 1
1.00806850E+01 1.61143434E-02-5.83314395E-06 9.46759172E-10-5.68972158E-14 2
1.94364640E+03-2.94552495E+01 2.64575563E-01 3.34873926E-02 1.67735280E-06 3
-2.96207072E-08 1.54431326E-11 5.11159292E+03 2.35378826E+01 6.64245999E+03 4
39763-18-3
C5H4O2 ketene 2 propylene 4-aldehyde O=CHCH=CHCH=C=O SIGMA=1 STATWT=1
Ia=3.5671 Ib=97.1357 Ic=100.7247 Ir=2.6874 ROSYM=1 V(3)=0. Nu=3202,3196,
3160,2881,2225,1785,1680,1460,1408,1341,1257,1183,1159,1090,1034,993,853,678,
656,535,516,408,313,249,191,104 HF298=-25.295 kcal REF=Burcat G3B3 calc.
{HF298=-31.02 kcal. REF=Zhong & Bozzelli JPC-A 102 (1998), 3537}. Max Lst Sq
Error Cp @ 1300 K 0.54%.
C5H4O2 Ketene A 4/05C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1
1.23494140E+01 1.64232866E-02-5.96752256E-06 9.70925018E-10-5.84449615E-14 2
-1.81142267E+04-3.38091251E+01 3.71974617E+00 2.85214829E-02 8.94530795E-06 3
-3.30625737E-08 1.55936947E-11-1.51266538E+04 1.36793612E+01-1.27288656E+04 4
98-01-1
C5H4O2 Furfural Furan 2-aldehyde Cy-C4H3O-2-CH=O SIGMA=1 STATWT=1
IA=10.2523 IB=41.1411 IC=51.3935 Ir(-CH=O)=2.24915 ROSYM=1 V(3)=1400. cm-1
Nu=3301,3289,3272,2946,1785,1626,1510,1460,1415,1279,1240,1192,1124,1045,1017.5,
967,901,900,843,775,758,643.5,609.5,497,254,204.5,[160 int rot] HF298=-38.013
+/-2. kcal REF=Burcat G3B3 {HF298=-151.04 kJ REF=Kudchadker & Kudchadker Ber.
Bunsenges Phys Chem 12,(1975),432; HF298=-149.6 kJ REF=Avramescu & Isagescu
Rev. Roum. Chim 23,(1978),655} Max Lst Sq Error Cp @ 200 K 0.77%.
C5H4O2 Furfural T 8/15C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1
1.31133737E+01 1.57248586E-02-5.70919767E-06 9.26169147E-10-5.56414626E-14 2
-2.50165275E+04-4.26530545E+01 2.43957232E+00 2.09278841E-02 5.18001252E-05 3
-9.15579723E-08 4.03899529E-11-2.10820967E+04 1.78379147E+01-1.91287751E+04 4
504-31-4
C5H4O2 Pyran-2-one SIGMA=1 STATWT=1 IA=14.7415 IB=29.3618 IC=44.1034
Nu=3244,3235,3218,3193,1855,1690,1596,1474,1408,1292,1197,1129,1105,1012,1001,
952,944,854,785,762,730,613.5,546,501,457.5,365,172 HF298=-49.137+/-2. kcal
REF=Burcat G3B3 {HF298=-36.58 kcal REF=RMG Greene 2013} Max Lst Sq Error Cp
@ 200 K 0.64%
C5H4O2 Pyran-2- T 3/16C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1
1.25091456E+01 1.67344404E-02-6.08534433E-06 9.90917900E-10-5.96925237E-14 2
-3.04633940E+04-4.18577013E+01 4.19094925E-01 3.31883382E-02 2.17410488E-05 3
-5.94732676E-08 2.82142528E-11-2.64144993E+04 2.43765579E+01-2.47265573E+04 4
108-97-4
C5H4O2 Pyran-4-one SIGMA=2 STATWT=1 IA=14.3408 IB=31.0481 IC=45.389
Nu=3244,3241,3223.5(2),1766,1691.5,1627,1430.6(2),1346,1232,1221,1043,1023,
968(2),938,864,503,455,442,401,162 HF298=-40.09+/-2. kcal REF=Burcat G3B3
{HF298=-40.12 kcal REF=RMG Greene 2013} Max Lst Sq Error Cp @ 200 K 0.63%.
C5H4O2 Pyran-4-oneT 3/16C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1
1.24127867E+01 1.68209799E-02-6.11691185E-06 9.96088054E-10-6.00057925E-14 2
-2.58920437E+04-4.19590440E+01 7.90283140E-01 3.03868997E-02 2.78208077E-05 3
-6.49448932E-08 2.99998397E-11-2.18917970E+04 2.22569525E+01-2.01739561E+04 4
336800-69-2
C5H5 1-PENTYNE-3-ENE-5-YL RADICAL HCC-CH=CH-CH2* SIGMA=1 STATWT=2 IA=2.0303
IB=35.1257 IC=37.1560 Ir(CH2*)=0.2863 ROSYM=2 V3=1049. cm-1 estim
Nu=3490,3261,3176,3170,3160,2106,1563,1484,1348,1301,1214,1109,1011,933,847,772,
615,587,555,470,443,398,173 HF298=384.93 kJ HF0=393.17 kJ REF=Burcat G3B3
calc. {HF298=97.1+/-2.0 kcal REF=NIST-94} Max Lst Sq Error Cp @ 6000 K 0.44%
C5H5 1Yne3Ene5Yl A 1/05C 5.H 5. 0. 0.G 200.000 6000.000 B 65.09320 1
1.08989728E+01 1.42904648E-02-5.02395287E-06 7.99341505E-10-4.73687380E-14 2
4.17506605E+04-3.03965620E+01 9.57517375E-02 4.93848014E-02-4.74598143E-05 3
2.22750663E-08-3.37834761E-12 4.44492650E+04 2.40272094E+01 4.62959333E+04 4
N/A
C5H5+ 1-Pentyne-3-ENE-5-yl trans cation HCC-CH=CH-CH2*+ SIGMA=1 STATWT=1
IA=2.0130 IB=34.5697 IC=36.5827 Nu=3437,3280,3228.5,3181,3167,2185,1636,
1528.5,1371,1327,1284,1137,1100,1027,954.2(2),816,655,589,553,400,365,174,138
HF298=1149.+/-8. kJ REF=Burcat G3B3 thermal electron convent {HF298=~1159. kJ
REF=Anicich et al JPC 88,(1984),4608 probably stationary Electron convention}
C5H5+ 1-pentayn T01/12C 5.H 5.E -1. 0.G 298.150 6000.000 B 65.09265 1
9.82936335E+00 1.58016571E-02-5.59406089E-06 8.94349234E-10-5.31806864E-14 2
1.33825638E+05-2.57407123E+01 6.78205239E-01 4.03816090E-02-2.76589021E-05 3
6.66726739E-09 8.09948655E-13 1.36425912E+05 2.17856288E+01 1.38192148E+05 4
2143-53-5
C5H5 CYCLOPENTADIENYL RADICAL SIGMA=2 STATWT=2 IA=9.0493 IB=9.8856
IC=18.935 NU=3263,3256,3240,3228,3223,1558,1511,1409,1311,1229,1153,1086,1069,
955,936,895,887,844,818,719,689,517,504,28.21 HF298=263.969+/-8 kJ REF=Burcat
G3B3 {HF298=266.1 KJ REF=Ab-Initio Calc Karni,Oref & Burcat JPCRD 20 (1991),
665; HF298=272.0 kJ REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS} Max
Lst Sq Error Cp @ 200 K *** 1.04%***
C5H5 cyPentadiene T05/10C 5.H 5. 0. 0.G 200.000 6000.000 B 65.09320 1
1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2
2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3
-9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4
51316-91-7
C5H5+ 2,4-Cyclopentadiene cation SIGMA=2 STATWT=1 IA=8.8070 IB=10.5202
IC=19.3272 Nu=3293,3290,3264.5,3260,3223,1621.5,1596,1361.5,1310,1295,1155,
1120,1066,1052.5,990.5,986,955.5,856,811,797,696.5,491,341,269 HF298=1110.8+/-8
kJ REF=Burcat G3B3 thermal electron convent {HF298=~1004. kJ REF=Anicich et al
JPC 88,(1984),4608 probably stationary Electron convention; HF298=1093.1 kJ
REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS therm. electr.conv} Max Lst Sq
Error Cp @ 1300 K 0.55%
cy-C5H5+ cycationT01/12C 5.H 5.E -1. 0.G 298.150 6000.000 B 65.09265 1
9.70782408E+00 1.60515860E-02-5.71963949E-06 9.18702113E-10-5.48151118E-14 2
1.29002804E+05-2.87684229E+01-2.20354556E+00 4.53564461E-02-2.43185142E-05 3
-3.84473773E-09 5.91400891E-12 1.32458464E+05 3.36025881E+01 1.33597771E+05 4
20171-65-7
C5H5- 2,4-Cyclopentadiene anion SIGMA=2 STATWT=1 IA=9.4108 IB=9.4113
IC=18.8221 Nu=3165,3138.2(2),3112(2),1502(2),1414(2),1294,1157,1078(2),1033(2),
847(2),764(2),684,617(2),590(2) HF298=82.279+/-8. kJ REF=Burcat thermal electr
on convention {HF298=93.8 kJ REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS
ter. electr. conv} Max Lst Sq Error Cp @ 1300 K 0.59%.
C5H5- Cy T 4/14C 5.H 5.E 1. 0.G 298.150 6000.000 B 65.09375 1
9.81663122E+00 1.62149500E-02-5.83761178E-06 9.44041498E-10-5.65907079E-14 2
5.19066515E+03-3.04772004E+01-4.59671955E+00 5.79881034E-02-4.89009937E-05 3
1.78412265E-08-1.25019642E-12 9.08632475E+03 4.35112435E+01 9.89583271E+03 4
2180-69-0
C5H5N 1-Cyano-1,3-Butadiene CN-CH=CH-CH=CH2 SIGMA=1 STATWT=1 IA=3.1563
IB=58.5404 IC=61.6968 Ir(CH2=CH-)=2.54839 ROSYM=1 [V(3)=1049. cm-1 (3 kcal)
REF=Langowski et al THEOCHEM 258,(1992),341.] Nu=[3150,3097,3075,3012,2921,
2223,1627,1568,1430,1366,1302,1238,1143,1063,1009,993,940,887,780,674,]573,496,
460,318,208,144 HF298=238.944 kJ HF0=250.607 kJ REF=[Webbook IR]+ Burcat
G3B3 calc {HF298=239.3 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.51%.
C5H5N 1-Cyano A 2/05C 5.H 5.N 1. 0.G 200.000 6000.000 B 79.09994 1
1.18240384E+01 1.67108077E-02-6.02084839E-06 9.70590626E-10-5.80113765E-14 2
2.35732846E+04-3.37413725E+01 2.78936308E+00 3.21194174E-02 3.46293916E-06 3
-3.07848335E-08 1.58396908E-11 2.65017082E+04 1.51281661E+01 2.87382006E+04 4
110-86-1
C5H5N PYRIDINE (AZINE) SIGMA=2 STATWT=1 IA=13.9036 IB=14.4578 IV=28.3613
NU=3094.2,3086.9,3072.8,3042.4,3030.1,1583.9,1580.5,1483.4,1441.9,1362.3,1227,
1218,1143.3,1079,1071.9,1031.7,1007,991.4,980,936.6,880,744,700.3,652,601.4,
403.3,373 REF=Das et al (1993) HF298=140.080+/-8. kcal REF=Burcat G3B3
{HF298=140.37+/-0.54 kJ REF=Das et al. JPCRD 22,(1993),659} Max Lst Sq Error Cp
@ 200 K **1.12%**
C5H5N Cyclo Pyri T 5/10C 5.H 5.N 1. 0.G 200.000 6000.000 B 79.09994 1
1.07373504E+01 1.84112652E-02-6.70893968E-06 1.09369677E-09-6.59272171E-14 2
1.14771096E+04-3.55804994E+01 1.23341396E+00 1.40842881E-02 7.37761294E-05 3
-1.14059688E-07 4.84333025E-11 1.54046786E+04 2.04144649E+01 1.68476940E+04 4
58683-60-6
C5H5NO2 1-NitroCyclo-2,4-Pentadiene SIGMA=2 STATWT=1 IA=18.2725 IB=48.4822
IC=61.5868 Ir(NO2)=5.96 ROSYM=2 V(3)=140. cm-1 Nu=3278,3275,3239,3227,3060,
1676,1664.5,1597,1428,1398.5,1324.5,1280,1251,1141,1121,1057,1020,965,961.5,959,
911,854.5,810,794.5,725,701,623,540.5,462,404.5,221.5,144 HF298=30.281+/-2 kcal
C5H5NO2 1-nitro T 4/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1
1.45942693E+01 1.98283239E-02-7.28348428E-06 1.19191700E-09-7.19947432E-14 2
8.46236454E+03-5.08444213E+01 1.87277112E+00 2.60566507E-02 6.03726168E-05 3
-1.07359774E-07 4.73167664E-11 1.31778361E+04 2.13129040E+01 1.52379039E+04 4
930-88-1
C5H5NO2 N-MethylMaleimide (1-H-Pyrrole-2,5-dione-1-methyl) Cy C4H2O2N-CH3
SIGMA=2 STATWT=1 IA=25.2713 IB=36.1402 IC=60.8821 Ir(CH3)=51657 ROSYM=3
V(3)=411. cm-1 Nu=3276,3256,3177,3137,3073,1859,1805.5,1659,1539,1518,1483,
1430,1337,1290,1167,1150,1116,1058,966,960,836,767,738.5,706.5,627.5,610,570,
379,299,264,172,147 REF=Burcat G3B3 HF298=-256.0+/-1.5 kJ REF=Roux et al
JOC 62,(1997),2732 {HF298=-256.956+/-8. kJ REF= Burcat G3B3}
HF298(solid)=-329.3+/-1.4 kJ REF=Roux et al ibid Max Lst Sq Error Cp @ 1300 K
0.55%
C4H2O2N-CH3 T 5/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1
1.39090622E+01 2.03939763E-02-7.40160016E-06 1.20348788E-09-7.24179007E-14 2
-3.71312298E+04-4.69215389E+01 3.98234041E+00 2.60515445E-02 3.77394126E-05 3
-7.00325870E-08 3.02917977E-11-3.33441208E+04 9.57605537E+00-3.07895474E+04 4
634-97-9
C5H5NO2 Pyrrole-2-carboxylic acid cy C4H4N-COOH SIGMA=1 STATWT=1 IA=16.3087
IB=52.3958 IC=68.7045 Ir(COOH)=4.4406 ROSYM=1 V(3)=1200. cm-1 Nu=3702,3650,
3286,3280,3261,1799,1610.5,1499,1480.5,1471,1406,1294,1271,1173,1135,1107,1067,
969,898,892,831,763,746,696,658,639,569,554,519,417,186,177.4 HF298=-68.859+/-2
kcal REF=Burcat G3B3 max Lst Sq Error Cp @ 200 K 0.62%.
C4H4N-COOH Pyrr T 5/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1
1.55397227E+01 1.85177328E-02-6.67722223E-06 1.07831652E-09-6.45208116E-14 2
-4.14999393E+04-5.49260234E+01 5.03823579E-01 4.40356314E-02 1.38029757E-05 3
-6.05638459E-08 3.06154442E-11-3.67751746E+04 2.60576867E+01-3.46509964E+04 4
73-24-5
C5H5N5 Adenine (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=35.2702 IB=53.4037
IC=88.6556 Nu=3686,3611,3556,3200,3110,1636,1615,1585,1501,1488,1415,1396,1349,
1342,1315,1253,1229,1128,1069,1003,969,930,886,849,823,716,692,665,609,577,528,
523,516,503,279,266,216,165 HF298=225.7+/-3.5 kJ REF=Dorofeeva & Vogt JCED 54,
(2009),1348 HF298(cr)=96.9+/-1.3 kJ REF=Kirklin & Domalski JCT 15,(1983),941
C5H5N5 Adenine T07/12C 5.H 5.N 5. 0.G 200.000 6000.000 C 135.12690 1
1.84827092E+01 2.19766638E-02-7.95197480E-06 1.29133894E-09-7.76655740E-14 2
1.88557186E+04-7.34901519E+01 5.31528449E-03 5.39290139E-02 1.03827099E-05 3
-6.18113366E-08 3.12153690E-11 2.47624378E+04 2.62384373E+01 2.71453158E+04 4
73-40-5
C5H5N5O Guanine (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=43.7727 IB=74.8126
IC=118.4922 Nu=3618,3612,3550,3512,3202,1780,1644,1599,1550,1530,1465,1438,
1379,1357,1305,1267,1171,1138,1094,1072,1022,944,850,823,799,739,728,665,644,
625,604,594,530,496,481,375,334,330,297,196,159,146 HF298=16.0+/-5. kJ
REF=Dorofeeva & Vogt JCED 54,(2009),1348 Results do not with original calc.
below 1000 K. HF298(cr)=-183.8+/-0.9 kJ REF=Gurvich 89. Max Lst Sq Error Cp @
1300 K 0.49%.
C5H5N5O Guanine T07/12C 5.H 5.N 5.O 1.G 200.000 6000.000 C 151.12630 1
2.06521176E+01 2.26653790E-02-8.18941462E-06 1.32873255E-09-7.98694418E-14 2
-7.10250607E+03-8.38005846E+01-6.84226387E-01 6.98447861E-02-2.15640260E-05 3
-3.21122817E-08 2.08926931E-11-7.31920780E+02 2.89974209E+01 1.92434671E+03 4
1373170-61-6
2,4-C5H4OH 1-HYDROXY-2,4-CYCLOPENTADIENE-1-YL RADICAL Ab-Initio Calculations
Karni Oref & Burcat JPCRD 20 (1991), 665. SIGMA=1 STATWT=2 IA=9.9974
IB=22.9967 IC=32.9941 Ir=0.1336 ROSYM=2 V3=1213. cm-1 NU=295.6,365.8,
510.4,593.4,615.4,680.6,717.3,724.5,831.7,884.8,897.6,905.5,939,1060.8,1087,
1208.5,1272.6,1284.8,1365,1503.8,1467,3028,3043.8,3054,3074.5,3482.6
HF298=16.022+/-2. kcal REF=Burcat. G3B3 {HF298=15.9 kcal REF=Wang&Brezinsky
JPC,102,(1998),1530.} Max. List Sq Error Cp @ 200 K 0.73%
C5H4OH Cyclo-2,4 T 5/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1
1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2
2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3
-2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4
136936-20-4
1,3-C5H5O 1-OXYL-1,3-CYCLOPENTADIENE RADICAL SIGMA=1 STATWT=2 IA=10.4951
IB=22.7881 IC=32.7652 NU=182,386,456,547,641,651,780,789,831,941,969.5(2),
1074,1110.5,1143,1186,1280,1325,1425,1459,1490,1734,3050,3081,3215,3236,3254
HF298=9.247+/-2 kcal REF=Burcat G3B3 {HF298=59.8 kJ REF=Karni,Oref Burcat
JPCRD 20 (1991) 665.} Max Lst Sq Error Cp @ 200 K 0.80%.
C5H5O 1-oxy-1,3- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1
1.14579913E+01 1.74857813E-02-6.31033387E-06 1.02222611E-09-6.13529798E-14 2
-7.47305910E+02-3.63570579E+01 1.02688782E+00 2.49799222E-02 4.13379251E-05 3
-7.92827590E-08 3.55323358E-11 3.01148270E+03 2.22500883E+01 4.65324451E+03 4
136936-21-5
IB=23.2004 IC=33.089 NU=210,341,453,547,650,669,762,768,888,936,939,982,993,
1112,1140,1203,1303,1346,1375,1470,1646,1663,3014,3030,3217,3249.5(2)
HF298=17.383+/-2. kcal REF=Burcat G3B3 {HF298=103.3 kJ REF=Karni,Oref Burcat
JPCRD 20 (1991) 665.} Max Lst Sq Error Cp @ 200 K 0.77%
C5H5O 1-oxy-1,4- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1
1.14306204E+01 1.75353472E-02-6.33385273E-06 1.02662642E-09-6.16410846E-14 2
3.35973647E+03-3.62255087E+01 9.94952201E-01 2.57061151E-02 3.87827528E-05 3
-7.61408558E-08 3.42541359E-11 7.09986737E+03 2.22760126E+01 8.74741530E+03 4
136936-19-1
IB=22.4228 IC=31.7434 Nu=197.7,292,531,569,683,715,775,801,860,944,952,968,
994,1025,1083,1123,1126,1220,1304,1397,1587,1674,2801,3215,3227,3255,3259
HF298=51.875+/-2. kcal REF=Burcat G3B3 calc {HF298=52.8 kcal {Ab-Initio
Calculations Wang & Brezinsky JPC, 102,(1998),1530.} Max Lst Sq Error Cp @
200 K ***1.01% ***
C5H5O Cyclo-2,4- T 3/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1
1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2
2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3
-8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4
206255-24-5
C5H5O2 2-pentenedialdehyde-1-yl radical O=C*CH=CHCH2CHO SIGMA=1 STATWT=2
IA=9.2204 IB=81.5582 IC=85.0693 Ir(O=CH-CH2)=2.6874 ROSYM=1. V(3)=~200. cm-1
HF298=-7.420+/-2 kcal REF=Burcat G3B3 {HF298=-19.99 kcal REF=Zhong & Bozzelli
JPC-A 102 (1998), 3537.} Max Lst Sq Error Cp @ 6000 K 0.53%.
C5H5O2 2-Penten T09/10C 5.H 5.O 2. 0.G 200.000 6000.000 B 97.09200 1
1.26671305E+01 1.88091756E-02-6.82081212E-06 1.10463930E-09-6.62348457E-14 2
-9.40447910E+03-3.32486379E+01 6.32234324E+00 1.27947247E-02 5.30196028E-05 3
-7.86405394E-08 3.21977671E-11-6.51577708E+03 5.18956895E+00-3.73386766E+03 4
206255-23-4
C5H5O2 2-pentenedialdehyde-4-yl radical O=CHCH=CHCH*CHO SIGMA=1 STATWT=2
IA=6.3915 IB=87.0566 IC=93.4071 Ir=2.6874 ROSYM=1 V(3)=~100. cm-1
HF298=-20.111+/-2 kcal REF=Burcat G3B3 {HF298=-17.89 kcal. REF=Zhong &
Bozzelli JPC-A 102 (1998), 3537.} Max Lst Sq Error Cp @ 6000. K 0.53%.
C5H5O2 2-Penten T10/10C 5.H 5.O 2. 0.G 200.000 6000.000 B 97.09200 1
1.28850482E+01 1.86597173E-02-6.77872914E-06 1.09919741E-09-6.59684741E-14 2
-1.59430133E+04-3.66955142E+01 5.73324761E+00 1.25566122E-02 5.95885513E-05 3
-8.85665746E-08 3.64874288E-11-1.27563234E+04 6.37708034E+00-1.01201904E+04 4
10563-01-6
C5H6 1,2,4 Pentatriene CH2=CH-CH=C=CH2 Vinyl-Allenyl. STATWT=1 SIGMA=1
IA=2.45998 IB=36.2587 IC=38.1169 Ir=2.8948339 V(3)=699.5 cm-1 ROSYM=2
NU=3099,3060,3045,2999,2991,2982,1950,1624,1449,1428,1401,1320,1281,1173,1083,
993,902,870,851,704,658,547,492,395,327,162 REF=Klaboe et al, Spectrochimica
Acta 30A (1974),1527 HF298=60.377+/-2 kcal REF=Burcat G3B3 {HF298=60.3 kcal
REF=NIST-94 estimate.} Max Lst Sq Error Cp @ 6000 K 0.54 %
C5H6 Vinyl-Allene T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1
1.02448229E+01 1.79711108E-02-6.43631713E-06 1.03529794E-09-6.18378561E-14 2
2.57202154E+04-2.72820831E+01 2.60873690E+00 3.04163390E-02 1.58178837E-06 3
-2.40520919E-08 1.21983043E-11 2.82808045E+04 1.43092772E+01 3.03827126E+04 4
646-05-9
C5H6 1-PENTEN-3-YNE SIGMA=1 STATWT=1 STATWT=1 IA=2.15023 IB=37.6108
IC=39.2427 Ir(CH3)=0.5167 ROSYM=3 V(3)=2868 cm-1 Nu=3496,3172,3148,3122,
3078,3032,2221,1715,1518,1506,1442,1344,1328,1140,1076,1057,995,921.5,817,630.5,
564,546,471,393.5,204,174 HF298=60.698+/-2. kcal REF=Burcat G3B3 {HF298=59.6
kcal REF=NIST 1991} Max Lst Sq Error Cp @ 1300 K 0.57%.
C5H6 1-ene-3yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1
1.04214255E+01 1.80199973E-02-6.50851672E-06 1.05436461E-09-6.32662886E-14 2
2.57508955E+04-2.98531409E+01 2.08152166E+00 3.25806374E-02-1.81840943E-06 3
-2.08318191E-08 1.09120738E-11 2.85235881E+04 1.54027394E+01 3.05402194E+04 4
2004-69-5
C5H6 1-PENTYNE-3-ENE SIGMA=1 STATWT=1 IA=6.9632 IB=25.4533 IC=31.8979
Ir(CH3)=0.5167 ROSYM=3 V(3)=2868 cm-1 Nu=3495,3178,3159,3140,3080,3035.5,
2218,1703,1512,1511,1453,1419,1278,1133,1074,988,982,910,761,666,632,570.5,512,
381,287,162 HF298=60.382+/-2 kcal {HF298=61.3 KCAL REF=NIST 1991} Max Lst Sq
Error Cp @ 1300 K 0.57%
C5H6 3-ene-1yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1
1.04173119E+01 1.80133458E-02-6.50394712E-06 1.05340953E-09-6.32006604E-14 2
2.55823122E+04-2.99116637E+01 1.45851210E+00 3.52707996E-02-6.11387161E-06 3
-1.78895629E-08 1.01910423E-11 2.84672544E+04 1.82718048E+01 3.03852287E+04 4
542-92-7
C5H6 CYCLOPENTADIENE STATWT=1 SIGMA=2 IAIBIC=1996*E-117 NU=3091,3075,
2886,1500,1378,1365,1106,994,915,802,1100,941,700,516,3105,3043,1580,1292,1239,
1190,959,805,2900,925,891,664,350 REF=Dorofeeva, Gurvich & Jorish JPCRD 15,
(1986) 437. HF298=101.36+/-2.36 kJ REF=ATcT D 2014 {HF298=134.3 kJ
REF=Pedley, Naylor and Kirby.} Max Lst Sq Error Cp @ 6000 K 0.58%
***Cp @ 200 K 1.31%***.
C5H6 2,4-Cyclope T 1/14C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1
9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2
7.14353103E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3
-1.14340239E-07 4.88766069E-11 1.08333853E+04 2.08861411E+01 1.21907364E+04 4
504-29-0
C5H6N2 2-AMINO-PYRIDINE SIGMA=2 STATWT=1 IA=14.5351 IB=30.8050 IC=45.2733
Ir(NH2)=0.2827 ROSYM=2 V(3)=1800. cm-1 est. NU=3674,3567,3220,3200,3184,3167,
1677,1653,1631,1534,1493,1365,1352,1334,1184,1156,1077,1070,1002,988,971,867,
860,785,754,641,600,562,509,419,407,369 HF298=28.223+/-2. kcal REF=Burcat G3B3
{HF298=28.35 KCAL REF=C.MELIUS DATABASE BACMP4 PF11; HF298=28.0+/-0.2 kcal
REF=Binkerton,Pilcher,Al-Takhin J.Chem.Thermodyn 16 (1984) 373} Max Lst Sq
Error Cp @ 200 K 0.65 %
C5H6N2 Cyclo 2-A T 8/10C 5.H 6.N 2. 0.G 200.000 6000.000 B 94.11462 1
1.36880157E+01 2.00945061E-02-7.18467593E-06 1.15716316E-09-6.91900147E-14 2
7.77985493E+03-4.95980763E+01-7.17357762E-01 4.08494064E-02 2.30347206E-05 3
-6.82013464E-08 3.27203962E-11 1.25163562E+04 2.89682265E+01 1.42022840E+04 4
65-71-4
C5H6N2O2 Thymine (Nucleobase) Cy SIGMA=1 STATWT=1 IA=26.1540 IB=59.9266
3051,2995,1808,1759,1683,1476,1465,1440,1400,1399,1375,1353,1212,1181,1140,1056,
1007,949,904,792,778,755,724,681,597,557,537,451,397,383,297,272,154,139
HF298=-338.0+/-2.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 {HF298=-328.7
+/-4.3 kJ REF=Nabavian Sabbah et al J. Chim Phys 74,(1977),115}
HF298(cr)=-462.8+/-1.1 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 Max Lst Sq
Error Cp @ 1300 K 0.51%.
C5H6N2O2 Thymine T07/12C 5.H 6.O 2.N 2.G 200.000 6000.000 B 126.11342 1
1.73202625E+01 2.24968348E-02-8.11468568E-06 1.31437611E-09-7.88907889E-14 2
-4.83290734E+04-6.54147185E+01 8.28963073E-01 5.65799057E-02-1.14211883E-05 3
-3.19131182E-08 1.88633347E-11-4.32587133E+04 2.24135977E+01-4.06518243E+04 4
80156-16-7
C5H5OH 2,4-CYCLOPENTADIENE-1-OL SIGMA=1 STATWT=1 IA=11.3262 IB=23.2776
IC=32.19279 ROSYM=1 BROT=21.07 V1=30.4 V2=86.14 V3=401. NU=275,326,555,563,
694,720,795,844,892,955,960,998,1034,1087,1120,1165,1199,1301,1329,1397,1429,
1601,1676,2923,3209,3222,3236,3254,3740 HF298=-1.233+/-2. kcal REF=Burcat G3B3
{HF298=7.9 KJ. REF=Karni, Oref Burcat JPCRD 20,(1991) 665.} Max Lst Sq Error Cp
@ 200 K 0.89%.
1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2
-5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3
-1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4
103905-53-9
IC=34.26188 Ir=0.1336 ROSYM=1 V3=1213. NU=376,397,443,518,632,682,812,815,
908,927,952,966,1024,1129,1143,1177,1260,1300,1372,1451,1468,1607,1682,3044,
3074,3210,3223,3247,3738 HF298=-9.0465+/-2. kcal REF=Burcat G3B3 {HF298=-24.3
kJ REF=Karni, Oref Burcat JPCRD 20,(1991),665.} Max Lst Sq Error Cp @ 200 K
0.76%
1.20653902E+01 1.87856222E-02-6.69025883E-06 1.07435931E-09-6.40970640E-14 2
-1.02087893E+04-3.99330360E+01-4.45002464E-01 3.67965171E-02 2.13479506E-05 3
-6.30989227E-08 3.05704733E-11-6.13350745E+03 2.81881469E+01-4.55234957E+03 4
103905-54-0
IC=34.3132 Ir=0.1336 ROSYM=1 V3=1213. NU=374,402,417,619,636,664,765,809,930,
934,942,947,1008,1107,1134,1180,1262,1292,1344,1461,1480,1605,1699,3022,3043,
3225,3231,3248,3747 HF298=-9.8953+/-2 kcal REF=Burcat G3B3 {HF298=-27.2 kJ.
Karni, Oref & Burcat JPCRD 20,(1991),665.} Max Lst Sq Error Cp @ 200 K 0.79%
1.21107707E+01 1.87471485E-02-6.67696496E-06 1.07227634E-09-6.39751958E-14 2
-1.06517616E+04-4.02092317E+01-6.03126120E-01 3.76204145E-02 2.01258044E-05 3
-6.24427856E-08 3.04889481E-11-6.54057343E+03 2.88740619E+01-4.97947985E+03 4
289-65-6
C5H6O 4H-Pyran (Cyclo-1-oxo-2,5-hexadiene) SIGMA=2 STATWT=1 IA=14.7081
IB=16.3688 IC=30.5652 Nu=3241,3239,3199(2),2985,2981,1722,1715,1530,1455,1411,
1373,1299,1253,1227,1099,1035,1022,977,949,945,929,895,770,748,650.5,535,498,
413,138 HF298=-2.485+/-2. kcal REF=Burcat G3B3 {HF298=-10.89 kJ REF=Thergas;
NO NIST 94} Max Lst Sq Error Cp @ 200 K 0.98%.
C5H6O Pyran T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1
1.06812328E+01 2.08556132E-02-7.52253253E-06 1.21803470E-09-7.30776458E-14 2
-6.66933848E+03-3.44346222E+01 1.78620707E+00 1.54660413E-02 7.14571858E-05 3
-1.09991445E-07 4.64412818E-11-2.90660146E+03 1.83509882E+01-1.25074502E+03 4
534-22-5
2-C5H6O 2-Methyl Furan SIGMA=1 STATWT=1 IA=9.5358 IB=23.7752 IC=32.7878
Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est. Nu=3302,3272,3260,3140,3094,
3044.5,1658,1562,1519,1503,1446,1429,1269,1253,1186,1124,1081.5,1046,1002,944,
902,859,806,731,659.5,639,614,335.6,242 HF298=-78.316+/-8.kJ REF=Elke Goos
C5H6O 2-Me Furan T 3/12C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1
1.14238230E+01 1.95554019E-02-7.01016522E-06 1.13044777E-09-6.76322845E-14 2
-1.49209922E+04-3.70359684E+01 1.74116718E+00 2.11853541E-02 5.53311310E-05 3
-9.43548096E-08 4.11290324E-11-1.12017632E+04 1.85781008E+01-9.41920955E+03 4
930-27-8
3-C5H6O 3-Methyl Furan SIGMA=1 STATWT=1 IA=9.4236 IB=25.0055 IC=33.9077
Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est. Nu=3300,3290.5,3258,3121,3093,
3043,1659,1552,1528,1514,1449,1419,1292,1280,1212,1104,1080,1064,1025,981.5,
890.5,844,777,723.5,643,626,621,317,265 HF298=-67.132 +/-8.kJ REF=Elke Goos
C5H6O 3-Me Furan T 3/12C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1
1.13616626E+01 1.96161028E-02-7.03320333E-06 1.13429814E-09-6.78681662E-14 2
-1.35507314E+04-3.66509694E+01 1.72646621E+00 2.18196004E-02 5.25954559E-05 3
-9.06919096E-08 3.95613791E-11-9.86280111E+03 1.85902059E+01-8.07411140E+03 4
98-00-0
C5H6O2 Furfuryl alcohol (2-Furanmethanol) Cy-C4H3-CH2OH SIGMA=1 STATWT=1
IA=11.9108 IB=43.5680 IC=50.6449 Ir(OH)=0.13901 ROSYM=1 V(3)=279.7 cm-1
Ir(-CH2OH)=4.4249 ROSYM=1 V(3)=700. cm-1 Nu=3812,3295,3271,3260,3028,2993,
1656,1549.5,1517,1462,1432.5,1299,1267,1236,1189,1119,1052,1044,991,943,901,874,
823.5,753,734,642,615,413,319,231,[154,68.4 int.rot] HF298=-51.862+/-2. kcal
REF=Burcat G3B3 {HF298=-212.0+/-0.8 kJ Webbook data of 1950-1929} Max Lst Sq
Error Cp @ 200 K 0.69%.
C5H6O2 Furfuril T 8/15C 5.H 6.O 2. 0.G 200.000 6000.000 B 98.09994 1
1.29141558E+01 2.04594980E-02-7.38201899E-06 1.19252731E-09-7.13649073E-14 2
-3.21641623E+04-3.99281539E+01 3.67186678E+00 1.62109491E-02 7.07817082E-05 3
-1.10308362E-07 4.67566349E-11-2.83425523E+04 1.45419650E+01-2.60978227E+04 4
6067-72-7
C5H7 1,4-Pentadiene-3-yl H2C=CH-*CH-CH=CH2 SIGMA=2 STATWT=2 IA=2.6277
IB=36.9599 IC=39.5876 [Ir(CH2=CH-)=2.40673 ROSYM=1 V(3)=4547 cm-1 ~13. kcal
REF=Sebbar Bockhorn & Bozzelli, PCCP 4,(2002),3691]x2 Nu=3256(2),3169,3167,3160,
3145,3143,1613,1547,1506,1463,1315.5(2),1293,1269,1185,1037,1019,989,929,864,
844,831,630,588,492,452,257 HF298=205.445 kJ HF0=223.086 kJ REF=Burcat
G3B3 calc {HF298=53. kcal REF= Weissman & Benson Prog. Energy Combust. Sci
C5H7 1,4-Pentad A 1/05C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1
1.01206141E+01 2.19623708E-02-8.13808356E-06 1.32677709E-09-7.97014062E-14 2
1.97304588E+04-2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05 3
-7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04 4
3808-35-3
C5H7 1,3-PENTADIENE-5-YL RADICAL H2C=CH-CH=CH-CH2* SIGMA=1 STATWT=2
It is not clear if this radical exists or is unstable. In all attempts to
calculate it, it converged to the 1,4-Pentadiene-3-yl form.
690994-72-0
C5H7 CYCLO-1-PENTEN-3-YL RADICAL SIGMA=1 STATWT=2 IA=10.7046 IB=11.1602
IC=20.8356 Nu=3236,3225,3202,3050,3030,3027,3014,1522,1502,1499,1420,1337,
1315,1295,1235,1153,1115,1086,1036,1005,949,920,912,815,809,725,634,598,448,129
HF298=172.623 kJ HF0=192.745 kJ REF=Burcat G3B3 IJCK 39,(2007),620 Remark! In
the publication this compound is wrongly identified as Cyclo-1-Penten-1-yl.
{HF298=166.88 kJ REF=Therm} Max Lst Sq Error Cp @ 200 K **1.2%**,@ 6000 K 0.59%.
C5H7 CYCLO-1-pe A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1
9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2
1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3
-1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 4
10577-65-8
C5H7 CYCLO-1-PENTEN-4-YL RADICAL SIGMA=2 STATWT=2 IA=10.6032 IB=11.3563
IC=20.9321 Nu=3228,3219,3195,2965,2964,2963(2),2960,1698,1497,1491,1407,1346,
1314,1292,1142,1140,1135,1044,969,958,930,923,913,788,741,685,390,313,209
6000 K 0.59%.
C5H7 CYCLO-1-pe A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1
8.58774652E+00 2.23806578E-02-7.98587176E-06 1.28324922E-09-7.65681699E-14 2
2.23083592E+04-2.28844345E+01 2.84227879E+00 7.67441692E-03 8.13034074E-05 3
-1.15127705E-07 4.74968151E-11 2.52319161E+04 1.37757573E+01 2.69336656E+04 4
129793-02-8
C5H7CL 5-CHLORO-1,3-PENTADIENE (CH2=CHCH=CHCH2CL) SIGMA=1 STATWT=1 IA=6.8726
IB=90.6353 IC=92.1071 Ir(-CH2CL)=9.0981 ROSYM=1 V(3)=1341 cm-1 (From
CH3CH2CL) Ir(CH2=CH-)=3.2561 ROSYM=1 V(3)=1000. cm-1 est. Nu=3250,3179,3167,
3162,3159,3147,3103,1731,1686,1511,1476,1351,1340,1325,1291,1233,1166,1104,1052,
990,981,937,915,865,693,636,502,439,336,214,181.5 HF298=13.884+/-1.9 kcal
HF0=18.22 kcal REF=Burcat G3B3 calc {HF298=17.0 KCAL REF=Weismann & Benson
Prog. Energy Comb. Sci. 15,(1989),273 HF298=12.8 kcal REF=NIST 94} Max Lst Sq
Error Cp @ 200 K 0.52%
C5H7CL A08/05C 5.H 7.CL 1. 0.G 200.000 6000.000 B 102.56178 1
1.30978247E+01 1.98955652E-02-7.14299948E-06 1.14829942E-09-6.84572130E-14 2
1.12151286E+03-3.78578820E+01 4.13048625E+00 2.41562471E-02 4.12699083E-05 3
-7.66549750E-08 3.40285660E-11 4.45228842E+03 1.30293308E+01 6.98666019E+03 4
108402-57-9 ??
C5H7Cl2 1,5-DICHLOROPENTENE-1-YL-3 (*ClCHCH2CH=CHCH2Cl) SIGMA=1 STATWT=2
IA=15.2698 IB=161.6032 IC=172.2463 Ir(-CH2CL)=14.2488 ROSYM=1 V(3)=1341.
cm-1 Ir(*CLCH-)11.8413 ROSYM=1 V(3)=1500. cm-1 est. Ir(*CHCLCH2-)=21.9836
ROSYM=1 V(3)=1000. cm-1 est. NU=3242,3177,3161,3157,3105,3047,2991,1744,1511,
1480,1375,1348,1331,1308,1297,1238,1182,1116,1073,1041,1013,958,925,809,718,681,
539,470,332,311,263,252,110.3 HF298=26.512+/-1.9 kcal HF0=30.77 kcal
REF=Burcat G3B3 calc {HF298=14.7 kcal REF=Weismann & Benson Prog. Energy Comb.
Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.46%
C5H7CL2 A08/05C 5.H 7.CL 2. 0.G 200.000 6000.000 B 138.01448 1
1.70600425E+01 1.75885302E-02-6.28267330E-06 1.01040123E-09-6.03280289E-14 2
6.31476542E+03-5.14696018E+01 5.23200814E+00 3.31354262E-02 2.66047406E-05 3
-6.82885772E-08 3.26323749E-11 1.01930845E+04 1.31714456E+01 1.33412802E+04 4
4468-47-7
C5H7NO 2-METHYL-3-OXO-BUTYRO-NITRYL CH3-C=O-CH(CH3)-CN SIGMA=1 STATWT=1.
IA=23.4642 IB=36.0856 IC=55.5005 [Ir(CH3)=0.52188 ROSYM=3 V(3)=270. cm-1]x2
Ir(CH3C(O)-)=6.147 ROSYM=1 V(3)=1049. cm-1 Nu=3173,3170,3156,3118,3082,3059,
3014,2359,1831,1525,1519,1501,1490,1439,1417,1326,1288,1205,1139,1077,983,966,
878,732,623,565,510,457,386,270,233,197,155 HF298=-96.843+/-8 kJ REF=Burcat
G3B3 {HF298=-108.7 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.54%
C5H7NO CH3C(O)C T11/10C 5.H 7.N 1.O 1.G 200.000 6000.000 B 97.11522 1
1.37874399E+01 2.27703496E-02-8.22964848E-06 1.33209552E-09-7.98428353E-14 2
-1.77815657E+04-4.03874391E+01 6.33337161E+00 2.57629328E-02 2.90651365E-05 3
-5.56626427E-08 2.40815955E-11-1.48389871E+04 2.42135101E+00-1.16474529E+04 4
62224-37-7
C5H7O Cyclo-1-penten-4-oxy Radical C5H7-O* SIGMA=1 STATWT=2 Ia=13.4135
Ib=22.9617 Ic=31.3589 Nu=3217,3194,3086.5(2),3037,3033,2902,1701,1508,1504,
1372,1328,1306,1265,1171,1170,1142,1092,1075,987,979,976,974,906,868,813,765,
696,676,403,392,354,75.4 HF298=95.04 kJ HF0=117.53 kJ REF=Burcat G3B3 calc
{HF298=9.38 kcal REF=THERM; THERGAS HF298=26.41 kcal; PM3 HF298=11.10 kcal;
AM1 HF298=15.68 kcal} Max Lst Sq Error Cp @ 200 K **1.06%.**
C5H7O Cy C5H7-O* A10/04C 5.H 7.O 1. 0.G 200.000 6000.000 B 83.10848 1
1.18245290E+01 2.25156780E-02-8.11965644E-06 1.31442052E-09-7.88442567E-14 2
5.47509398E+03-3.89405519E+01 2.16396289E+00 1.45387805E-02 8.65448177E-05 3
-1.31349889E-07 5.55584547E-11 9.60790169E+03 1.87490468E+01 1.14305666E+04 4
627-19-0
C5H8 1-Pentyne HCC-C3H7 SIGMA=1 STATWT=1 IA=3.5571 IB=38.0417 IC=40.0417
Nu=3495,3118,3113,3088,3056,3052,3044,3024,2240,1538,1529,1522,1505,1441,1401,
1337,1319,1274,1140,1121,1053,976,884.3(2),751,612,598,508,358,346,245,[161,99,5
int rot] REF=Burcat G3B3 HF298=34.40+/-0.85 kcal REF=Rogers et al JACS 101,
(1979),671 {HF298=34.49+/-2. kcal REF=Burcat G3B3; HF298=34.49+/-0.5 kcal
REF=Wagman Pitzer Rossini J Res NBS 35,(1945),67} Max Lst Sq Error Cp @ 6000 K
0.59%.
C5H8 1-Pentyne T 2/15C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1
1.07463860E+01 2.24805740E-02-8.13740226E-06 1.31763087E-09-7.89748148E-14 2
1.21020219E+04-3.05677659E+01 3.14913822E+00 2.66448219E-02 2.61525900E-05 3
-5.24983816E-08 2.28800453E-11 1.50493474E+04 1.28018343E+01 1.73106533E+04 4
627-21-4
C5H8 2-Pentyne CH3-CC-C2H5 Calculated Cp TRC 1997 table S298 NIST 94
Extrapolated 1600-5000 K using Wilhoit's polynomials. HF298=128.9+/-2.1 kJ
REF=Wagman Pitzer Rossini J Res NBS 35,(1945),67 {HF298=128.445+/-3.5 kJ
REF=Rogers et al JACS 101,(1979),671} Max Lst Sq Error Cp @ 1000 K 0.62%.
C5H8 2-Pentyne T10/15C 5.H 8. 0. 0.G 200.000 5000.000 D 68.11702 1
1.00381240E+01 2.38209300E-02-9.10187613E-06 1.61975738E-09-1.09252936E-13 2
1.03544726E+04-2.64618273E+01 5.25398553E+00 1.20844047E-02 5.63009183E-05 3
-7.90280096E-08 3.15136172E-11 1.30433100E+04 4.59783012E+00 1.55030182E+04 4
2004-70-8
C5H8 1,3-PENTADIENE H2C=CH-CH=CH-CH3 (E) SIGMA=1 STATWT=1 IA=5.2531 IB=32.0453
IC=36.7802 Ir(CH3)=0.5167 V(3)=2868 cm-1 ROSYM=3 Ir(C2H3)=3.0282 ROSYM=1
V(3)=3148 cm-1 estim. NU=3245,3175,3165,3160,3145,3133,3075,3034,1734,1681,
1521,1511,1491,1445,1413,1335,1304,1203,1074,1072,1046,994,973,923,899,808,645,
619,390,359,222 HF298=84.157 kJ HF0=105.77 kJ REF=Burcat G3B3 calc.
{HF298=18.2 KCAL REF=Weissman & Benson (1989);HF298=81.2 kJ REF=Pedley &Rylance
(1977); HF298=62.2 kJ REF=Zhang JOC 63(6),(2003),1872} Max Lst Sq Error Cp @
1300 K 0.66%.
C5H8 1,3 Pentadi A12/04C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1
1.06253702E+01 2.34322094E-02-8.61216410E-06 1.40664328E-09-8.47997015E-14 2
4.64864607E+03-3.18725934E+01 3.47443097E+00 1.48104285E-02 6.38218646E-05 3
-9.32324174E-08 3.78929523E-11 8.03001422E+03 1.19810267E+01 1.01217000E+04 4
78-79-5
C5H8 ISOPRENE, 2-METHYL 1,3-BUTADIENE SIGMA=1 STATWT=1 IA=9.8579 IB=20.2002
IC=29.538 Ir(CH3)=0.51657 ROSYM=3 V(3)=2868. cm-1 Ir(CH2=CH-)=3.0282 ROSYM=1
V(3)=3148. cm-1 Nu=3250,3243,3174,3164,3153,3134,3093,3043,1723,1683,1532,
1511.5,1484,1453,1438,1346,1341,1102,1087,1037,1023,972,928,923,797,790,646,535,
429,408,278 HF298=18.203+/-2. kcal REF=Burcat G3B3 {HF298=18.1 kcal REF=Stull
Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.65%
C5H8 Isoprene T11/10C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1
1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14 2
3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05 3
-7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03 4
142-29-0
C5H8 CYCLOPENTENE SIGMA=2 STATWT=1 IA=11.5221 IB=11.6561 IC=21.3941
Nu=3213,3188,3112,3074,3062,3054,3014.4(2),1702,1538,1520,1513,1398,1348,1336,
1323,1243,1238,1162,1140,1083,1046,981,972,927,910,901,828,782,718,617,392,138
HF298=8.919+/-2. kcal REF=Burcat G3B3 {HF298= 33.9 kJ REF=TRC Oct 1992.} Max
Lst Sq Error Cp @ 200 K *** 1.3%*** @ 6000 K 0.62%.
C5H8 CycloPente T11/10C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1
8.91460073E+00 2.49544912E-02-8.95888089E-06 1.44576296E-09-8.65296298E-14 2
-6.43700968E+02-2.68476506E+01 3.36332222E+00-4.00403786E-03 1.26080496E-04 3
-1.65877230E-07 6.67068939E-11 2.84577994E+03 1.20140385E+01 4.48818944E+03 4
1009113-99-8
C5H8CL 5-CHLOROPENTENE-1YL-3 (*CH2CH2CH=CHCH2CL) SIGMA=1 STATWT=2 IA=10.7042
IB=76.8105 IC=79.7213 Ir(CH2Cl)=12.8876 ROSYM=1 V3=1200 cm-1 est.
Ir(CH2*)=0.2902 ROSYM=1 V(3)=1800. cm-1 est. Ir(*CH2CH2-)=5.1900 ROSYM=1
V(3)=700. est NU=3273,3187,3174,3170,3154,3113,3036,2983,1731,1520,1491,1484,
1444,1346,1313,1296,1239,1188,1107,1084,1051,1017,951,932,800,794,668,551,491,
451,344,285,181 HF298=37.81 kcal REF=Burcat G3B3 calc {HF298=18.9 kcal Weissman
& Benson Prog. Energy Comb. 15,1989,273} Max Lst Sq Error Cp @ 6000 K 0.50%.
C5H8CL A04/05C 5.H 8.CL 1. 0.G 200.000 6000.000 B 103.56972 1
1.43282670E+01 2.08391545E-02-7.49363944E-06 1.20797259E-09-7.21763267E-14 2
1.27012428E+04-4.22055222E+01 3.44156454E+00 3.48300144E-02 2.10910844E-05 3
-5.81094559E-08 2.75563709E-11 1.63679217E+04 1.75792716E+01 1.90266221E+04 4
78-11-5
C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 Solid Cp 293-333
REF= Yin,Ziru,Ganghe,Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1,
515-521 S298=?? Graphic Integ HF298(solid)=-128.7+/-0.2 kcal
REF=NIST 98 (Ornelas et al Rev. Sci. Instrum. 37,(1966) 907-912 Max Lst Sq
Error Cp @ 293 K 0.05 %
PETN Solid T 4/99C 5.H 8.N 4.O 12.S 293.000 550.000 D 316.13828 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.77774680E+02-1.73349082E+00 3.09926721E-03 3
8.72626335E-07-2.15382459E-09-9.86240953E+04-1.19475100E+03-6.47639849E+04 4
78-11-5
C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 SIGMATOTAL=192
IA=172.42 IB=461.12 IC=462.62 (IR(NO2)=5.96 ROSYM=2 V(2)=9.1 kcal/mole )x4
rotors NU=3029,3028,3006,2999,2972,2971,2936,2929,1735,1730,1711,1710,1494,
1485,1473,1469,1445,1435,1424,1417,1390,1380,1363,1362,1334,1325,1288,1256,1199,
1198,1128,1098,1079,1072,1055,1022,988,974,969,962,923,918,865,810.3(2),807(2),
773,764,724,696,694,667,663,645,590,541,462,409,408,372,284,274,249,222,218,199,
184,166,139,114,112.5,75.4,67.8,65.1,60,57 REF=C. MELIUS DATABASE BACMP22 #86
AA9A HF298=-92.5 kcal REF=Cox & Pilcher 1970 {HF298=-209.4 kJ REF=NIST 94
Max Lst Sq Error Cp @ 1300 k 0.67%
C5H8N4O12 PETN T11/97C 5.H 8.N 4.O 12.G 200.000 6000.000 C 316.13828 1
4.20349983E+01 4.16412378E-02-1.62923542E-05 2.75856914E-09-1.70123449E-13 2
-6.48342117E+04-1.86444303E+02 1.01315796E+01 7.43819642E-02 7.88205030E-05 3
-1.68073189E-07 7.47114699E-11-5.32738211E+04-8.13692751E+00-4.65475416E+04 4
120-92-3
C5H8O CYCLOPENTANONE SIGMA=2 STATWT=1 A=0.221 B=0.112 C=0.080 cm-1
NU=3063(2),[2994],2979,[2936,2931],2894,2824,1776,1461,1418,[1409(2),1301,1298],
12277(2),[1212,1179],1146,[1127,1119],1033,967,953,[892,875],826,718,[686],577,
[541],487,455,[225,93] REF=NIST 2000 IR + B3PW91/6-31G* calc []. HF298=-197.4+/-
1.3 kJ REF=Wiberg, Crocker & Morgan JACS 113,(1991),3447-3450. {HF298=-194.8+/-
1.7 Wolf, Helv.Chim.Acta 55,(1972),1446-1459} Max Lst Sq Error Cp @ 200 K 0.92%
C5H8O T 7/01C 5.H 8.O 1. 0.G 200.000 6000.000 B 84.11642 1
1.18281325E+01 2.54559875E-02-9.23804811E-06 1.50152136E-09-9.03124493E-14 2
-2.99197006E+04-4.10040646E+01 2.19956938E+00 1.63298815E-02 8.59366418E-05 3
-1.28808609E-07 5.37997972E-11-2.56534705E+04 1.70106368E+01-2.37417623E+04 4
3212-60-0
C5H8O 1-5,Cyclopenten-2-ol C5H7-OH SIGMA=1 STATWT=1 IA=12.1906 IB=25.6872
IC=34.8070 Ir=0.14244 ROSYM=1 V3=1100+/-100 cm-1 (as in toluene). Nu=3741,3226,
3197,3114,3071,3062,3024,2956,1703,1530,1512,1451,1379,1365,1330,1306,1244,1238,
1189,1147,1098,1074,1021,991,972,928,879,864,772,755,592,526,386,311,281
HF298=-30.253 kcal REF=Burcat G3B3 calc. {HF298=-31.32 kcal REF=THERM;
HF298=-26.99 kcal REF=THERGAS; PM3 HF298=-36.42 kcal; AM1 HF298=-39.33 kcal}
C5H8O CYC5H7-3-OH A 4/05C 5.H 8.O 1. 0.G 200.000 6000.000 B 84.11642 1
1.17779469E+01 2.43872329E-02-8.70273899E-06 1.39911956E-09-8.35284139E-14 2
-2.12332683E+04-3.95038282E+01 1.35585303E+00 2.20789635E-02 7.15429574E-05 3
-1.15934617E-07 4.97348755E-11-1.70358517E+04 2.13315119E+01-1.52238138E+04 4
626-98-2
C5H8O2 2-Pentenoic acid trans C2H5CH=CHC(O)OH SIGMA=1 STATWT=1 IA=11.2446
IB=74.3949 IC=80.7617 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901
ROSYM=1 V(3)=279.7 Ir(-COOH)=4.440586 ROSYM=1 V(3)=600. cm-1 Ir(C2H5)=5.218
ROSYM=1 V(3)=800. cm-1 Nu=3703,3204,3176,3121.5,3128,3080,3053,3026,1825,1719,
1536,1528,1509,1438,1398.5,1376,1341,1322,1277,1216,1149,1103,1037.5,1024,923.5,
909,885,797,722,622,594,519,380,368,250 HF298=-91.261+/-2. kcal REF=Burcat G3B3
C5H8O2 2-Penteno T 1/12C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1
1.25278274E+01 2.51768500E-02-9.11142068E-06 1.47235313E-09-8.80615201E-14 2
-5.18939696E+04-3.28338508E+01 6.44846009E+00 1.49046334E-02 6.25237489E-05 3
-9.05328362E-08 3.66335422E-11-4.88999072E+04 5.10355831E+00-4.59240561E+04 4
623-43-8
C5H8O2 Methyl trans Crotonate (2-Butenoic acid Methyl Ester trans) SIGMA=1
STATWT=1 IA=9.2305 IB=67.9780 IC=76.1622 [Ir(CH3)=0.5119 ROSYM=3.
V(3)=919.2 cm-1]x2 Ir(OH)=0.1390 ROSYM=1 V(3)=280 cm-1 Ir(CH3O)=4.0917
ROSYM=1 V(3)=900. cm-1 Nu=3201,3176.5(2),3144,3128,3084,3072,3037,1805,1732,
1525,1513.3(2),1507,1492.5,1439,1358,1336,1232,1215,1186,1137,1089,1061,1016,
959,923,855.5,733,701,449,386,312,245,216 HF298=-345.967+/-8. kJ REF=Burcat
G3B3 {HF298=-342+/-2 kJ REF=Cox & Pilcher 1970; HF298=-342.67 kJ REF=NIST94}
C5H8O2 MeCrotanat T12/11C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1
1.29099789E+01 2.48663528E-02-8.93563177E-06 1.43905652E-09-8.59166729E-14 2
-4.76142831E+04-3.71057355E+01 5.79381377E+00 2.45643667E-02 3.60443257E-05 3
-6.23879461E-08 2.61792798E-11-4.46367327E+04 4.57236786E+00-4.16099797E+04 4
80-62-6
C5H8O2 MethylMetacrylate CH2=C(CH3)C(O)OCH3 SIGMA=1 STATWT=1 IA=16.5502
Ir(CH3)=0.52354 ROSYM=3 V(3)=272. cm-1 Nu=3269,3178(2),3147,3141,3113,3073,
3058,1799,1718,1526,1519,1512,1503,1494,1462,1440,1361,1227,1202,1186,1086,1058,
1016,971,949,846,829,652,608,497,391,371,340,212,170,149.5 REF=Burcat G3B3
HF298=-336.1+/-0.6 kJ REF=Steele Chirico Cowell Knipmeyer Neguyen J Chem Eng
Data 47(4),(2002),701. {HF298=-344.95+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.54%.
C5H8O2 MeMeAcrilatT12/14C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1
1.34957645E+01 2.51849090E-02-9.00895323E-06 1.45036488E-09-8.66618727E-14 2
-4.68111571E+04-4.39867462E+01 5.36732276E+00 2.10341920E-02 5.69312594E-05 3
-8.96142427E-08 3.73168918E-11-4.33019865E+04 4.34713178E+00-4.04233082E+04 4
110-94-1
C5H8O4 HOOC(CH2)3COOH Glutaric acid (1,5-Pentadioic acid) SIGMA=2 STATWT=1
IA=20.2500 IB=126.0148 IC=133.4082 [Ir(COOH)=5.726 ROSYM=1 V(3)=300.]x2
[Ir(-CH2COOH)=13.0241 ROSYM=1 V(3)=1200. cm-1]x2 Nu=3684.5(2),3126,3104,3087,
3076,3052,3048,1847,1842,1515,1495,1487,1444,1434,1384,1342,1323,1311.5,1258,
1211,1167,1164,1099,1085,1019,930,868.5,849,774,685,677,644,611,527,521,504,440,
297,234,180 REF=Burcat B3LYP/6-31G(d) HF298=-837.+/-8. kJ REF=Steele et al
J Chem Eng Data 47(4),(2002),725 HF298(cr)=-958.84+/-0.54 kJ REF=Steele ibid
HF298(l)=-940.3+/-1.2 kJ REF=Steele ibid Max Lst Sq Error Cp @ 200 & 6000 K
0.52%.
C5H8O4 Glutaric acT 2/15C 5.H 8.O 4. 0.G 200.000 6000.000 B 132.11462 1
1.82328959E+01 2.46597755E-02-8.99267894E-06 1.46259390E-09-8.79191707E-14 2
-1.08771408E+05-5.91277914E+01 5.22793678E+00 3.18501045E-02 5.64352730E-05 3
-1.04385984E-07 4.61473371E-11-1.03955837E+05 1.45270241E+01-1.00667387E+05 4
108-59-8
C5H8O4 MiMethyl Malonate CH3OOCCH2COOCH3 SIGMA=2 STATWT=1 IA=23.2741
[Ir(CH3O-)=2.082 ROSYM=1 V3=1000. cm-1]x2 Nu=3187,3178,3156,3132,3119,
3078.5(2),3051,1856,1840,1530,1523.3(2),1513.5,1506,1494,1471,1367,1324,1245,
1222,1195,1185,1176,1161,1085,1059,976,884,873,748,657,548,465,406,284,244,214,
189.5,134 REF=Burcat B3LYP/6-31G(d) HF298=-739.0+/-0.5 kJ REF=Steele et al
J Chem Eng Data 47,(2002),725 {HF298=-737.8+/-1.0 kJ REF=Verevkin Beckhaus et
al Thermochim Acta 197,(1997),27} HF298(l)=797.5+/-0.44 kJ REF=Steele et al
ibid Max Lst Sq Error Cp @ 1300 K 0.54%.
C5H8O4 DiMeMalonatT 2/15C 5.H 8.O 4. 0.G 200.000 6000.000 B 132.11462 1
1.64913324E+01 2.71620318E-02-9.74911773E-06 1.56886112E-09-9.37267518E-14 2
-9.63453445E+04-5.17240439E+01 8.36061806E+00 2.12969438E-02 5.93083206E-05 3
-9.05583559E-08 3.69718543E-11-9.26825442E+04-2.78001288E+00-8.88807639E+04 4
3889-74-5
C5H9 CYCLOPENTYL RADICAL SIGMA=2 STATWT=2 IA=11.9909 IB=12.7666 IC=21.9880
NU=3213,3106,3098,3052(2),3030.4(2),2951(2),1537,1521,1504,1502,1386,1370,1349,
1317,1305,1249,1237,1198,1106,1055,1040,1023,939,918,903(2),857,829,664,572,337,
238,172.6 HF298=111.131 kJ HF0=138.404 kJ REF=Burcat G3B3 calc {HF298=115.06
kJ REF=NIST 1991.; HF298=81.59 kJ REF=Zhang JOC 63, (1998),1872-1877;
HF298=105.9+/-4.2 kJ REF=Luo CRC tables 2006} Max Lst Sq Error Cp @ 200 K
**1.12%** @ 6000 K 0.62%
C5H9 CyPentyl Rad A12/04C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
9.62172581E+00 2.69929422E-02-9.68947889E-06 1.56341602E-09-9.35571341E-14 2
7.88729754E+03-2.98816293E+01 3.95252891E+00-2.62301053E-03 1.27596618E-04 3
-1.67919906E-07 6.73888175E-11 1.14767941E+04 9.87654675E+00 1.33659379E+04 4
41182-83-6
C5H9 2-PENTEN-5-YL CH3CH=CHCH2CH2* SIGMA=1 STATWT=2 IA=4.5337 IB=39.0496
IC=40.1264 Ir(CH3)=0.5096 ROSYM=3 V(3)=685. cm-1 est. Ir(*CH2)=0.2896
ROSYM=1 V(3)=1049. cm-1 est Ir(*CH2CH2-)=3.0164 V(3)=1049. cm-1 est.
Nu=3266,3165,3143,3135,3113,3075.3030,3026,2952,1755,1523,1511,1489,1483,1443,
1367,1348,1331,1227,1133,1103,1082,1077,1014,1002,943,810,770,501,467,404,275,
218 HF298=41.734 kcal REF=Burcat G3B3 calc {HF298=38.0 kcal REF= Weismann &
Benson Prog. Energy Comb 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.53%.
C5H9 2-penten-5- A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
1.09473230E+01 2.40008026E-02-8.50241891E-06 1.35542731E-09-8.03514292E-14 2
1.58040665E+04-2.82498345E+01 4.24938050E+00 2.67855567E-02 2.60883319E-05 3
-5.24680141E-08 2.30655275E-11 1.84060663E+04 1.00924612E+01 2.10012443E+04 4
130825-72-8
C5H9 2-PENTEN-1-YL *CH2CH=CHCH2CH3 SIGMA=1 STATWT=2 IA=4.5849 IB=38.7290
IC=39.7034 Ir(CH3)=0.43455 ROSYM=3 V(3)=1150. cm-1 est. Ir(*CH2)=0.34784
ROSYM=1 V(3)=1049. cm-1 est Ir(CH3CH2-)=3.15466 V(3)=1049. cm-1 est.
Nu=3259,3168,3145,3134,3122,3114,3063,3047,2999,1544,1537,1527,1520,1508,1433,
1393,1335,1302,1278,1223,1171,1078,1035,1003,984,888,798,777,749,548,490,393,303
HF298=27.892 kcal REF=Burcat C3B3 calc. {HF298=27. kcal Weismann & Benson
Energy Comb 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.53%.
C5H9 2-en-1-yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
1.11277742E+01 2.38252436E-02-8.44023460E-06 1.34549364E-09-7.97578298E-14 2
8.68711411E+03-3.07833429E+01 2.34425040E+00 3.21504141E-02 2.45295981E-05 3
-5.81110933E-08 2.68653496E-11 1.17932336E+04 1.81635883E+01 1.40357192E+04 4
29791-12-6
C5H9 3-METHYL-1-BUTEN-3-YL H2C=CH-C*(CH3)-CH3 SIGMA=1 STATWT=2 IA=10.3103
IB=22.2834 IC=31.5588 Ir(CH3)=0.50494 ROSYM=3. V(3)=2175. cm-1 est
Ir(CH3)=0.51121 ROSYM=3 V(3)=2175. cm-1 est Ir(H2C=CH-)=2.2382 ROSYM=2
V(3)=1049. cm-1 est. Nu=3226,3279,3143,3138,3117,3052,3042,3018,3007,1555,1544,
1515,1510,1498,1488,1445,1438,1383,1265,1242,1083,1082,1019,1009,979,947,767,
+/-2. kcal REF=Zhang JOC 63(6),(1998),1872; HF298=20.8+/-2 kcal REF=Luo CRC
2005; HF298=19.3 kcal REF=NIST-94} Max Lst Sq Error Cp @ 1300 K 0.55%.
C5H9 A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
1.21888983E+01 2.32916297E-02-8.33562402E-06 1.33990815E-09-7.99715091E-14 2
6.43095243E+03-3.92932338E+01 3.05576237E+00 2.61558863E-02 4.11031309E-05 3
-7.33043055E-08 3.13943666E-11 1.00185609E+04 1.32254203E+01 1.23252858E+04 4
17439-95-1
C5H9 3-METHYL-1-BUTEN-1-YL *HC=CH-CH(CH3)-CH3 SIGMA=1 STATWT=2 IA=11.4848
IB=20.3148 IC=28.0345 Ir(CH3)=0.51377 ROSYM=3 V(3)=2175 cm-1 Ir(CH3)=0.51495
ROSYM=3 V(3)=2175 cm-1 Ir(*CH=CH-)=2.4640 ROSYM=1 V(3)=1049 cm-1 Nu=3261,3119,
3116,3112,3109,3092,3048,3042,3000,1682,1539,1532,1522,1519,1446,1427,1375,1333,
1281,1207,1138,1110,978,957,938,891,883,776,684,510,391,355,278 HF298=52.36
kcal REF=Burcat G3B3 calc {HF298=50.7 kcal REF=NIST 94} Max Lst Sq Error
Cp @ 6000 K 0.55%.
C5H9 1buten3m1yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
1.21319422E+01 2.34015078E-02-8.38992636E-06 1.34966598E-09-8.05758742E-14 2
2.04546205E+04-3.83660754E+01 3.17441228E+00 2.42140870E-02 4.71419240E-05 3
-8.02730499E-08 3.41552403E-11 2.40537598E+04 1.35804628E+01 2.63504375E+04 4
58175-93-2
C5H9 3-METHYL-1-BUTEN-4-YL H2C=CH-CH(CH3)-CH2* SIGMA=1 STATWT=2 IA=11.0932
IB=21.1870 IC=28.2139 Ir(CH3)=0.51893 ROSYM=3 V(3)=2175 cm-1 est
Ir=(CH2*)=0.28970 ROSYM=1 V(3)=2175 est Ir(H2C=CH-)=5.9663 ROSYM=1
V(3)=1049 cm-1 est Nu=3266,3241,3168,3164,3137,3125,3116,3048,2898,1727,1531,
1527,1489,1460,1430,1356,1330,1313,1174,1157,1072,1043,1025,970,941,909,801,601,
590,469,381,341,286 HF298=43.106 kcal REF=Burcat G3B3 calc. {HF298=42.3 kcal
REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.55%.
C5H9 A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1
1.27590656E+01 2.27460421E-02-8.21059083E-06 1.32807060E-09-7.95689217E-14 2
1.56429535E+04-4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05 3
-6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04 4
56-86-0
C5H9NO4 Glutamic acid HOC(O)(CH2)2CH(NH2)C(O)OH SIGMA=1 STATWT=1 IA=37.4931
Ir(NH2)=0.2827 ROSYM=2 V(3)=272. cm-1 [Ir(-COOH)=4.4058 ROSYM=1 V(3)=2200.
cm-1]x2 REF=Burcat B3LYP/6-31G(d) Nu=3750,3742,3551,3435,3108,3094,3089,3055,
3037,1831,1828,1673,1477,1453,1432,1411,1377,1359,1335,1310,1271,1238,1185,1171,
1140,1136,1075,998,982,944,880,842,795,741,682,649,628,602,535,506,474,382,305,
274,231,226 HF298=-195.5+/-1. kcal REF=Karton Martin et al Theor Chem Acc 133,
C5H9NO4 Glutamic aT 2/15C 5.H 9.N 1.O 4.G 200.000 6000.000 B 147.12930 1
2.10101770E+01 2.80245921E-02-1.01692478E-05 1.64725630E-09-9.87262572E-14 2
-1.07756613E+05-7.85265397E+01 3.99334662E+00 4.93337392E-02 3.17334743E-05 3
-8.28743783E-08 3.82278695E-11-1.01896841E+05 1.53532815E+01-9.83788582E+04 4
694-05-3
C5H9N 1,2,3,6-TERAHYDRO-PYRIDINE SIGMA=1. IA=15.4764 IB=18.9630 IC=29.4017
NU=3501,3128,3116,3102,3073,3066.5(2),3061,3044,1586,1522,1511,1510,1503,1373,
1357,1353,1330,1295,1206.7,1187,1129,1078,1060,1041,983,931,893,853,797,730,694,
593,573,516,445,320,293 HF298=65.357+/-2 kcal {HF298=18.+/-2 kcal ESTIMATED
USING BENSON'S GROUP ADDITIVITY} Max Lst Sq Error Cp @ 200 K 0.97%
C5H9N Cy T11/10C 5.H 9.N 1. 0.G 200.000 6000.000 B 83.13170 1
1.12367534E+01 2.81358484E-02-1.00829960E-05 1.62539969E-09-9.72128103E-14 2
2.67226504E+04-3.93936045E+01 1.17138805E+00 1.85245607E-02 9.02356757E-05 3
-1.35938670E-07 5.68248384E-11 3.11607096E+04 2.12116050E+01 3.28887316E+04 4
10023-74-2
C5H9O2 Valeryl Radical Pentanoic acid radical C4H9C(O)O* SIGMA=1 STATWT=2
IA=9.8753 IB=79.4050 IC=87.1916 Ir(CH3)=0.52149 ROSYM=3 V(3)=1154 cm-1 as
butane. Ir(-C(O)O*)=4.86481 ROSYM=1 V(3)=2575 cm-1 estimated. Nu=3118,3113,
3096,3075,3054(2),3047,3043,3027,1598,1541,1530,1527,1518,1484,1445,1422,1375,
1347,1326,1292,1250,1169,1142,1122,1070,1033,948,919,900,808,741,614,530,498,
339,283,248,126,121.7 HF298=-61.078 kcal REF=Burcat G3B3 calc NoNIST Max Lst
Sq Error Cp @ 1300 K 0.61%
C5H9O2 Rad ValerylT 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1
1.44917260E+01 2.76404456E-02-1.00991993E-05 1.64585470E-09-9.91018853E-14 2
-3.78268717E+04-4.85830480E+01 5.69817195E+00 1.59947437E-02 8.36422229E-05 3
-1.20927492E-07 4.91720784E-11-3.36685069E+04 5.47564927E+00-3.07354675E+04 4
113107-02-7
C5H9O2 Methyl Butyrate C0 Radical C3H7C(O)OCH2* SIGMA=1 STATWT=2 IA=10.0318
IB=68.5907 IC=77.0626 Ir(CH2*-O)=0.31362 ROSYM=1 V(3)=230. cm-1[acetone Rad]
Ir(CH3-C)=.51889 ROSYM=3 V(3)=411. cm-1 Ir(C2H5-C)=5.41012 V(3)=1049. cm-1
Ir(*CH2OC(O)-)=5.88982 ROSYM=1 V(3)=2575. cm-1 NU=3353,3205,3119,3114,3091,
3066(2),3044,3041,1835,1538,1530,1520,1491,1459,1444,1424,1341,1340,1266,1239,
1192,1156,1133,1099,1058,922,893,881,754,691,573,441,371,340,323,286,245
HF298=-61.859 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K
0.59%
C5H9O2 RadMeButyr T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1
1.45158745E+01 2.64378179E-02-9.68089881E-06 1.57834028E-09-9.50195243E-14 2
-3.79517900E+04-4.34226420E+01 7.14542338E+00 1.64509829E-02 6.84511727E-05 3
-9.96211407E-08 4.03296760E-11-3.44170141E+04 2.03841597E+00-3.11284797E+04 4
65364-87-6
C5H9O2 Methyl Butyrate C2 Radical CH3CH2CH*C(O)OCH3 SIGMA=1 STATWT=2 IA=10.9561
IB=67.5651 IC=73.4982 [Ir(CH3)=.5330 ROSYM=3 V(3)=340. cm-1 (average)]x2
Ir(CH3O-)=4.4100 ROSYM=1 V(3)=900. cm-1 Ir(-COOCH3)=6.37919 ROSYM=3
V(3)=2575. cm-1 Ir(C2H5-)=5.280 ROSYM=1 V(3)=1049. cm-1 Nu=3203,3175,3138,
3129,3107,3068,3052,2994,1717,1535,1527(2),1512,1505,1498,1464,1433,1346,1289,
1224,1213,1184,1178,1090,1059,1032,938,906,793,737,677,588,458,348,332,256
HF298=-67.24 kcal REF=Elke Goos DLR G3B3 calc {HF298=-275.0 kJ REF=Tumanov
Khromkin Denisov Russ Chem Bul 51(9),(2002),1641} Max Lst Sq Error Cp @ 6000 K
0.62%.
C5H9O2 MeButyratC2T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1
1.39555131E+01 2.66176360E-02-9.81880294E-06 1.60528819E-09-9.67517845E-14 2
-4.04745970E+04-3.90162788E+01 8.17852802E+00 8.11271264E-03 8.57811253E-05 3
-1.15642989E-07 4.58335054E-11-3.71857752E+04-8.05125535E-01-3.38357854E+04 4
90827-58-0
C5H9O2 Methyl Butyrate C3 Radical CH3CH*CH2C(O)OCH3 SIGMA=1 STATWT=2 IA=9.5402
IB=70.1030 IC=78.0600 [Ir(CH3)=.52228 ROSYM=3 V(3)=340. cm-1 aver]x2
Ir(CH3CH*-)=2.01184 ROSYM=1 [V(3)=1234. cm-1 REF=Bronstein Exper Tables Rot
Barr Group II Mol & Rad Vol 24 Subvol C Springer 2002 #67] Ir(CH3O)=4.24025
ROSYM=1 V(3)=900. cm-1 Ir(CH3O-C(O)-)=5.21967 ROSYM=1 V(3)=2527. cm-1
Nu=3231,3180,3148,3116,3074,3024,3001,2969,2957,1830,1526,1516,1514,1504,1494,
1472,1445,1432,1331,1231,1212,1195,1186,1173,1117,1034,1011,931,919,901,704,575,
434,351,322,304,171 HF298=-62.282 kcal REF=Elke Goos DLR G3B3 calc Max Lst
Sq Error Cp @ 6000 K 0.59%.
1.43580858E+01 2.62601767E-02-9.59896174E-06 1.55934805E-09-9.36158283E-14 2
-3.80527317E+04-4.09040009E+01 9.24860481E+00 4.61926529E-03 9.22860613E-05 3
-1.21554352E-07 4.78854536E-11-3.49018582E+04-5.86742443E+00-3.13413404E+04 4
54451-01-3
C5H9O2 Methyl Butyrate C4 Radical *CH2CH2CH2C(O)OCH3 SIGMA=1 STATWT=2 IA=9.7595
IB=68.1783 IC=76.2131 Ir(CH3)=.52926 ROSYM=3 V(3)=411 cm-1 Ir(*CH2)=.28943
ROSYM=1 V(3)=230 cm-1 Ir(*CH2CH2)=4.79342 ROSYM=1 V(3)=1049. cm-1
Ir(CH3OC(O)-)=5.74821 ROSYM=1 V(3)=2575. cm-1 Nu=3262,3180,3164,3148,3090,
3074,3061,3049,2970,1826,1526,1514,1500,1492(3),1421,1345,1309,1231,1213,
1185.7(2),1126,1098,1043,1002,915,891,763,705,582,473,430,347,308,180,153
HF298=-60.150 kcal REF=Elke Goos DLR G3B3 calc. {HF0=-247.9 kJ REF=Pokidova &
Denisov Neftkhimia (Petroleum Chem) 47,(2007),83 (trans p.67)} Max Lst Sq Error
Cp @ 6000 K 0.59%.
1.44196569E+01 2.65986434E-02-9.74050102E-06 1.58737165E-09-9.55185841E-14 2
-3.70751667E+04-4.23733532E+01 8.02752589E+00 9.91523999E-03 8.45155734E-05 3
-1.16054484E-07 4.63657971E-11-3.36418247E+04-1.06408721E+00-3.02684824E+04 4
109-67-1
C5H10 1-PENTENE EXTRAPOLATED FROM TRC 4/87 1500 K USING WILHOIT'S POLYNOMIALS
HF298=-21.28 kJ Max Lst Sq Error Cp @ 200 K 0.64%
C5H10,1-pentene g 4/87C 5.H 10. 0. 0.G 200.000 6000.000 C 70.13290 1
1.19501622E+01 2.52159997E-02-8.85685260E-06 1.42602177E-09-8.54794944E-14 2
-8.52115733E+03-3.65337724E+01 5.88359146E+00 5.10403590E-03 9.78286629E-05 3
-1.32389833E-07 5.32233940E-11-5.16825430E+03 3.41988594E+00-2.55938113E+03 4
646-04-8
C5H10 2-PENTENE-Trans(E) SIGMA=1 STATWT=1 IA=4.8869 IB=40.4604 IC=41.5849
[Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(C2H5)=5.218 ROSYM=1
V(3)=3147 cm-1 Nu=3136,3123,3119,3111.5(2),3074,3065,3045,3029,3017,1759,1537,
1528,1524,1512,1510,1443,1437,1388,1349,1334,1291,1191,1112,1091,1079,1039,1012,
960,893,814,769,489.5,408,307,215 HF298=-7.250+/-2 kcal REF=Burcat G3B3
{HF298=-7.59 kcal REF=TRC 12/52} Max Lst Sq Error Cp @ 6000 K 0.70%
C5H10 2-Pentene T06/10C 5.H 10. 0. 0.G 200.000 6000.000 70.13290 1
8.93261012E+00 2.89903124E-02-1.06341942E-05 1.73465637E-09-1.04436210E-13 2
-8.78335596E+03-1.73701098E+01 9.62243499E+00-2.31903373E-02 1.52217333E-04 3
-1.75855769E-07 6.61252866E-11-6.51503667E+03-8.74098747E+00-3.64832083E+03 4
563-46-2
C5H10 2METHYL-1-BUTENE CH2=CH(CH3)C2H5 SIGMA=1 STATWT=1 IA=11.6402
IB=22.6248 IC=29.7339 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(C2H5)=5.218
ROSYM=1 V(3)=3147. cm-1 Nu=3230,3154,3126,3122,3118,3080,3075,3051,3033,3019,
1736,1540,1533,1527,1517,1506,1473,1441,1435,1372,1325,1287,1132,1109,1066,1028,
1015,949,924,808,799,729,537,434,398,263 HF298=-8.108+/-2. kcal REF=Burcat G3B3
{HF298=-8.68 KCAL REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K
0.66%.
C5H10 2MB-1ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1
9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13 2
-9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04 3
-1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03 4
513-35-9
C5H10 2METHYL-2-BUTENE (CH3)2CH=CHCH3 SIGMA=1 STATWT=1 IA=10.4821 IB=24.0139
IC=32.9417 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x3 Nu=3148,3139,3125,3119,
3070.4(2),3065,3032,3029,3022,1761,1529(2),1522,1513.5(2),1503,1455,1443,1441,
1393,1248,1145,1120,1081,1075,1033,982,971,838,775,528,456,387,300,267
HF298=-9.511+/-2. kcal REF=Burcat G3B3 {HF298=-10.17 KCAL REF=STULL WESTRUM
& SINKE 1969} Max Lst Sq Error Cp @ 1300 K 0.62%.
C5H10 2-MB-2ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1
8.68767295E+00 2.88066020E-02-1.02545416E-05 1.64495843E-09-9.80249125E-14 2
-9.66135150E+03-1.94356921E+01 8.57165202E+00-1.08173231E-02 1.16249570E-04 3
-1.36476697E-07 5.12594651E-11-7.64248930E+03-9.06119919E+00-4.78609371E+03 4
563-45-1
C5H10 2METHYL-3-BUTENE (CH3)2CHCH=CH2 SIGMA=1 STATWT=1 IA=11.2111 IB=23.8266
IC=30.8501 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(CH2=CH-)=5.9663
ROSYM=2 V(3)=1049. cm-1 Nu=3232,3154,3125,3119.3(2),3107,3101,3943,3038,3030,
1731,1541,1531,1519.5(2),1480,1445,1425,1358,1353,1331,1229,1198,1128.5,1040,
G3B3 {HF298=-6.92 kcal REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @
6000 K 0.61%.
C5H10 2MB-3ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1
9.57123302E+00 2.79331450E-02-9.99339913E-06 1.60664921E-09-9.58445175E-14 2
-8.52654627E+03-2.28565788E+01 7.22291267E+00-2.73953251E-03 1.04968819E-04 3
-1.31727495E-07 5.12970800E-11-6.10767522E+03-1.84690426E+00-3.38463529E+03 4
287-92-3
C5H10 CYCLOPENTANE SIGMA=1 STATWT=1 IAIBIC=3875. Ir=1.11 ROSYM=10. V0=0.
Nu=2960(5),2880(5),1480(3),1455(2),1310(2),1285(2),1250(2),1210(2),1160(2),
1035(2),1022,985,949,896,886,858,827,770,617,545,283, REF=DOROFEEVA GURVICH &
JORISH JPCRD 15 (1986) 437 HF298=-77.1 KJ REF=TRC Oct. 1990 Max Lst Sq
Error Cp @ 6000 K 0.68 % @ 200 K ***1.6%***.
C5H10,cyclo- g 2/01C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1
9.13283832E+00 3.01131089E-02-1.09169275E-05 1.77298877E-09-1.06575265E-13 2
-1.50033856E+04-2.92612779E+01 3.70339048E+00-1.15575222E-02 1.64113330E-04 3
-2.09369707E-07 8.31059426E-11-1.09388708E+04 1.19772908E+01-9.27294573E+03 4
56-85-9
C5H10N2O3 Glutamine (amino acid) H2N-C(O)-CH2CH2CH(NH2)COOH SIGMA=1 STATWT=1
IA=29.5723 IB=152.7438 IC=158.4153 Ir(OH)=0.1390 ROSYM=1 V(3)=272. cm-1
[Ir(NH2)=0.2827 ROSYM=2 V(3)=580. cm-1]x2 Ir(COOH)=4.4058 ROSYM=1 V(3)=2400.
REF=Burcat B3LYP/6-31G(d) Nu=3739,3604,3574,3418,3304,3103,3075,3054,3037,3032,
1850,1769,1680,1622,1466,1465,1459,1423,1410,1385,1337,1301,1284,1226,1210,1201,
1137,1097,1075,1034,984,946,921,881,837,768,747,672,611,566,543,522,479,420,381,
364,288,251,231,205,[169,79,40,29.7 inter rot] HF298=-151.o+/-1 kcal REF=Karton
Martin et al Theor Chem Acc 133,(2014),1453 Max Lst Sq Error Cp @ 1300 K 0.52%.
C5H10N2O3 Glutam T 2/15C 5.H 10.N 2.O 3.G 200.000 6000.000 B 146.14458 1
2.00865102E+01 3.16901723E-02-1.13786279E-05 1.83399209E-09-1.09621311E-13 2
-8.51913872E+04-7.62338641E+01 3.77081166E+00 5.32503034E-02 2.30045751E-05 3
-7.08812640E-08 3.29779993E-11-7.95555319E+04 1.36857699E+01-7.59857165E+04 4
96-41-3
C5H10O Cyclopentanol C5H9OH SIGMA=1 STATWT=1 IA=13.1356 IB=27.8772
IC=37.3608 Ir=0.1419 ROSYM=2 V(3)=1213. cm-1 Nu=3744,3120,3108,3094,3088,
3065(2),3054,3046,2969,1551,1528,1525,1515,1451,1397,1355,1347,1334,1317,1291,
1275,1224,1213,1201,1113,1081,1053,994,980,959,899,881,823,771,627,539,473,358,
[295.2 pseudorot not used],180,31.33 HF298=-240.065+/-8. kJ REF=Elke Goos G3B3
{HF298=-243.0 kJ REF=Wiberg & Wasserman JACS 107,(1985),6019; HF298=-242.6
+/-1.7 kJ REF=Sellers & Sunner Acad Chem Scand 16,(1962),46} Max Lst Sq Error
Cp @ 200 K 0.98%
C5H9OH Cyclopen T06/10C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1
1.17320445E+01 2.97302027E-02-1.06121580E-05 1.70615353E-09-1.01853573E-13 2
-3.52787525E+04-3.87940212E+01 3.55489108E+00 6.75501677E-03 1.22046729E-04 3
-1.68729953E-07 6.88277053E-11-3.10105203E+04 1.39171416E+01-2.88730626E+04 4
142-68-7
C5H10O TETRAHYDRO-PYRAN (CYCLO) SIGMA=2 STATWT=1 IA=18.0504 IB=18.7502
IC=32.4924 Nu=3105,3102,3088,3082,3076,3041(2),3026,2969,2962,1538,1522(2),
1512,1504,1443,1413,1401,1397,1371,1341,1315,1298,1237,1206,1191,1124,1069,1060,
1024,994,892,888,872,829(2),569,467,440,402,253,244 HF298=-53.605 kcal
REF=Burcat G3B3 calc {HF298=-53.5 +/- 0.2 KCAL REF=STULL WESTRUM & SINKE 1969}
Max Lst Sq Error Cp @ 200 K 0.94% @ 1300 K 0.66%. .
C5H10O CYCLO T A 4/05C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1
1.02912978E+01 3.19376979E-02-1.15141841E-05 1.86329429E-09-1.11732195E-13 2
-3.31402099E+04-3.53317739E+01 3.76713473E+00-9.00843898E-04 1.38345597E-04 3
-1.79983389E-07 7.12378755E-11-2.89582868E+04 1.04223588E+01-2.69749294E+04 4
96-47-9
C5H10O 2-Methyl-TetraHydroFuran (Cyclo) SIGMA=1 STATWT=1 IA=12.8291
IB=26.5331 IC=35.4083 Ir(CH3)=0.52188 ROSYM=3 V(3)=279.7 Nu=3130,3122,3118,
3110,3070,3054.2(2),3050,3023,2965,1565,1531,1528,1517,1517,1513,1439,1416,1411,
1373,1357,1324,1268,1232,1205.5,1188,1165,1125.51047,1022,999,934,918,884,874,
821,663,567,466,320,242,197 HF298=-53.791+/-2. kcal REF=Elke Goos G3B3
{HF298=-53.2+/-3. kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686} Max
C5H10O 2-Me-THF T 3/12C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1
1.04180497E+01 3.12272893E-02-1.12227080E-05 1.81227427E-09-1.08511486E-13 2
-3.31479660E+04-3.30728809E+01 5.67718316E+00-9.62040252E-03 1.54433321E-04 3
-1.94979505E-07 7.66157970E-11-2.93488468E+04 4.11172470E+00-2.70685277E+04 4
109-52-4
C5H10O2 Pentanoic (Valeric) acid C4H9COOH SIGMA=1 STATWT=1 IA=10.7462
IB=80.4990 IC=89.1764 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901
ROSYM=1 V(3)=279.7 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3727,
3116,3113,3099,3060,3047(2),3023,3017,1882,1541,1530,1526,1516,1496,1444,1428,
1394,1346,1333,1325,1284,1252,1169,1140,1121,1078,1038,952,921,876,819,743,644,
578,505,466,331,302,245,133 HF298=-114.01 +/-2. kcal REF=Burcat G3B3 calc
{HF298=-118.3+/-0.3 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=118.6 kcal
REF=Domalski & Hearing JPCRD 22,(1993),805; HF298=-118.6+/-0.2 kcal
REF=Verevkin J Chem Eng Data 45,(2000),953; HF298=-118.0 kcal REF=Vasiliu et al
JPC C 115,(2011),15686} Max Lst Sq Error Cp @ 6000 K 0.59%.
C5H10O2 Valeric acT12/07C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1
1.24394141E+01 3.10234817E-02-1.11485302E-05 1.79691282E-09-1.07374588E-13 2
-6.38632067E+04-3.56550540E+01 7.52602961E+00 9.27500533E-04 1.18100479E-04 3
-1.52394291E-07 5.98441858E-11-6.04273458E+04 1.66058048E-01-5.73717321E+04 4
75-98-9
C5H10O2 Pivalic (trimethylacetic; neopentanoic) acid SIGMA=3 STATWT=1
Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3686,3141(2),3138,3129,3115.5(2),
3061,3051.5(2),1836,1551,1531(2),1521,1516,1507,1461,1432,1423,1370,1285,1257,
1242,1159,1059(2),980,959,950,867,785.5,724,622,570,509,374,357,346,280,272
REF=Burcat G3B3 HF298=-507.1+/-0.8 kJ REF=Steele et al J Chem Eng Data 47(4),
(2002),701 {HF298=-513.26+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.54%.
C5H10O2 Pivalic acT12/14C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1
1.59114458E+01 2.75342255E-02-9.91107128E-06 1.59934321E-09-9.56543996E-14 2
-6.85335748E+04-5.85167684E+01 3.95577027E+00 3.14062062E-02 5.52433865E-05 3
-9.71421891E-08 4.15751149E-11-6.38808130E+04 1.01170545E+01-6.09897637E+04 4
623-42-7
C5H10O2 Methyl Butyrate (Butyric acid Methyl ester) C3H7COOCH3 IA=10.0690
Ib=70.7281 Ic=78.7212 Ir(CH3-C)=0.5213 V(3)=272 cm-1 ROSYM=3 Ir(CH3-O)=.5086
V(3)=411. cm-1 ROSYM=3 Nu=3179,3147,3117,3114,3090,3073,3070,3063,3044,3041,
1827,1538,1530,1526,1519,1514,1493(2),1443,1426,1349,1339,1267,1229,1212,1186,
1141,1136,1059,1033,919,900,896,756,705,584,434,339,307,247,179,149,134
HF298=-457.884 kJ REF=Burcat G3B3 calc {HF298=-454.8 kJ REF=NIST 94}
HF298(liq)=-497.1 kJ REF=NIST Webbook 2007 Max Lst Sq Error Cp @ 1300 K 0.70%
C5H10O2 Butyrate T10/07C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1
1.24373369E+01 3.15370200E-02-1.13053722E-05 1.82244872E-09-1.08985948E-13 2
-6.15818107E+04-3.81784844E+01 9.05100879E+00-5.97495680E-03 1.30400088E-04 3
-1.61112278E-07 6.20185849E-11-5.83664803E+04-9.34762927E+00-5.50705223E+04 4
105-37-3
C5H10O2 Ethylpropanoate C2H5C(O)OC2H5 SIGMA=1 STATWT=1 IA=10.6840
IB=66.7147 IC=75.3191 [Ir(CH3)=.52188 ROSYM=3 V(3)=411. cm=1]x2
Ir(C2H5-C)=5.218 ROSYM=1 V(3)=3147. cm-1 Ir(C2H5-O)=5.4697 ROSYM=1
V(3)=272. cm-1 Nu=3141.5(2),3135,3131,3118,3077(2),3067,3061,3053,1824,1547,
1531,1526(2),1517,1493,1452,1446,1422,1392,1306,1293,1230,1193,1149,1120,1113,
1059,1020,913,883,822,815,669,577,455,361,287,266,220 HF298=-112.499 kcal
REF=Burcat G3B3 {HF298=-113.6 kcal REF=Osmont et al IJCK 39,(2007),481;
HF298=-111.5+/-0.1 kcal REF=Wiberg & Waldron JACS 113,(1991),7697.}
HF298(liq)=-505.59+/-0.5 kJ REF=Wiberg ibid. Max Lst Sq Error Cp @ 6000 K 0.67%.
C5H10O2 EtPropanoaT05/08C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1
1.25712795E+01 3.12931767E-02-1.15115713E-05 1.88193910E-09-1.13495235E-13 2
-6.32063034E+04-3.54763486E+01 9.56906287E+00-9.16444618E-03 1.35872858E-04 3
-1.65274670E-07 6.31185246E-11-5.99606700E+04-8.06149785E+00-5.66113717E+04 4
92276-65-8
C5H10O2 1-Pentene-5-Hydroxyperoxy CH2=CHCH2CH2CH2OOH SIGMA=1 STATWT=1
IA=8.6346 IB=91.8436 IC=94.5061 Ir(OH)=0.13901 ROSYM=1 V3=279.7 cm-1
Ir(CH2=CH-)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3695,3234,3156,3136,3095,3072,
3066,3047,3039,3017,1734,1551,1523,1506,1476,1417,1406,1388,1347,1333,1316,1263,
1242,1190,1101,1071,1047,1034,973,960,939,913,892,763,649,536,436,343,295,231,
199,138,98 HF298=-23,599+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 &
6000 K 0.54%.
C5H10O2 Peroxy T11/10C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1
1.43428330E+01 2.94878133E-02-1.04849313E-05 1.67784215E-09-9.97972252E-14 2
-1.88657888E+04-4.59794958E+01 6.75235936E+00 1.26535161E-02 9.61009621E-05 3
-1.36272159E-07 5.56890812E-11-1.50570731E+04 2.03110281E+00-1.18754101E+04 4
105-58-8
C5H10O3 DiEthylCarbonate (C2H5)2CO3 SIGMA=2 STATWT=1 IA=29.5636 IB=60.3518
IC=82.6377 [Ir(CH3)=0.52354 ROSYM=3 V3=1100.]x2 [Ir(C2H5)=4.40586 ROSYM=1
V(3)=800. cm-1]x2 Nu=3157,3143,3135(2),3129,3118,3094,3080,3061.6(2),1875,1549,
1540,1529,1526,1517(2),1454,1444,1431,1410,1342,1308,1274,1197,1194,1151,1139,
1113,1070,988,925,863,819(2),771,616,594,414,374,330,270,235,167,[149,95,84,53
int rotation] HF298=-151.296+/-2 kcal REF=Burcat G3B3 {HF298=-152.4 kcal
C5H10O3 (C2H5)2CO3T 3/15C 5.H 10.O 3. 0.G 200.000 6000.000 B 118.13110 1
1.54043552E+01 3.07553531E-02-1.11232624E-05 1.79685004E-09-1.07450504E-13 2
-8.34333149E+04-5.08132780E+01 5.27313859E+00 3.61187422E-02 3.50753177E-05 3
-7.01910760E-08 3.04497230E-11-7.94977727E+04 7.06469003E+00-7.61346687E+04 4
2672-01-7
N-C5H11 N-PENTYL RADICAL SIGMA=1 STATWT=2 IA=4.7330 IB=42.1915 IC=44.2722
Ir(CH3)=0.51547 ROSUM=3 V(3)=411. cm-1 Ir(-CH2*)=0.28943 ROSYM=1 V(3)=1100.
Ir(C2H5)=5.218 ROSYM=1 V(3)=1200. cm-1 Nu=3257,3161,3109(2),3078,3052,3045,
3042,3034,3024,3015,1542,1529(2),1518,1515,1490,1440,1407,1361,1345,1340,1284,
1276,1211,1122,1079,1059,995,979,905,865,769,739,523,397,365,246,180
HF298=14.575+/-2. kcal REF=Burcat G3B3 {HF298=45.81 kJ REF=TRC 10/84;
HF298=13.29 kcal REF=N.Cohen JPC,96 (1992),9052; HF298=+59.1 kJ REF=NIST 94}
n-C5H11 n-Pentyl T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1
1.08124578E+01 2.94760248E-02-1.05284277E-05 1.69017240E-09-1.00707534E-13 2
1.68606610E+03-2.84779199E+01 6.03926263E+00 9.27666049E-03 8.73715863E-05 3
-1.19342212E-07 4.80042218E-11 4.56271549E+03 4.06139688E+00 7.33438290E+03 4
2492-34-4
S-C5H11 S-PENTYL RADICAL CH3CH*CH2CH2CH3 SIGMA=1 STATWT=2 IA=4.3700
Ir(C2H5)=5.218 ROSYM=1 V(3)=1200. cm-1 Nu=3164,3111,3106,3102,3065,3045,3041,
3032,3005,2956,2916,1538,1530,1521,1517,1506,1499,1443,1439,1431,1387,1334,1301,
1264,1186,1147,1107,1066,1048,995,939,885,864,743,425,403,390,249,194
HF298=11.777+/-2 kcal REF=Burcat G3B3 {HF298=10.89 kcal REF=N.Cohen JPC,96
s-C5H11 s-Pentyl T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1
9.96360769E+00 3.04327748E-02-1.09185881E-05 1.75812535E-09-1.04980528E-13 2
4.68248297E+02-2.43546806E+01 8.53005547E+00-8.86742316E-03 1.25481443E-04 3
-1.52727379E-07 5.87142436E-11 2.94275395E+03-6.56150784E+00 5.92638267E+03 4
4348-35-0
C5H11 T-C5H11 RADICAL 1,1-dimethyl-1-propyl SIGMA=2 STATWT=2 IA=11.2831
IB=25.5613 IC=33.0096 [Ir(CH3)=0.48 ROSYM=3 V(3)=0]x2 Ir(CH3)=0.48 ROSYM=3
V(3)=1254 cm-1 Ir(-CH2CH3)=2.1 ROSYM=1, V(3)=0 NU=3154,3115(2),3105,
3098.2(2),3044(2),3035,2995,2956,1539,1532,1520,1517(2),1503,1444,1436,1427,
1413,1347,1320,1211,1194,1131,1101,1019,996,965,936,911,800,511,464,347,342,265
HF298=10.449+/-2. kcal REF=Burcat G3B3 {HF298=32.6 kJ REF=WING TSANG
JACS (1985) p.2872; HF298=28.3+/-3. kJ REF=Wing Tsang Energetics of Free Rad
Martinho Simoes et al Blackie Acad London 1996 p.22-58} Max Lst Sq Error
Cp @ 6000 K 0.58%.
t-C5H11 T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1
1.03957478E+01 2.93753720E-02-1.04269815E-05 1.66933976E-09-9.93401866E-14 2
-2.82049806E+02-2.71065333E+01 4.98546164E+00 1.25990543E-02 7.99239513E-05 3
-1.11788241E-07 4.51939112E-11 2.70516240E+03 8.36313138E+00 5.25811094E+03 4
2492-33-3
C5H11 1,1-dimethyl-3-propyl (CH3)2CHCH2CH2* SIGMA=2 STATWT=2 IA=11.3337
IB=24.0758 IC=24.0758 [Ir(CH3)=.48 ROSYM=3 V(3)=1254. cm-1]x2 Ir(CH2*)=0.48
ROSYM=2 V(3)=1100. cm-1 Ir(-CH2CH2*)=2.1 ROSYM=1. V(3)=1400. cm-1 Nu=3257,
3160,3116,3109,3103,3097,3041,3035,3032,3005,2931,1538,1533,1524,1518,1496,1486,
1447,1428.5,1398,1381,1332,1256,1203,1198,1119,1086,983,975,947,937,829.5,790,
489,448.5,400,359,264 HF298=12.316+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 6000 K 0.53%.
C5H11 (CH3)2CHCH T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1
1.24493641E+01 2.73451998E-02-9.64273080E-06 1.53465687E-09-9.09471269E-14 2
6.84825690E+02-3.98516346E+01 3.68148111E+00 3.00720844E-02 4.19144084E-05 3
-7.90493566E-08 3.49769255E-11 4.03598213E+03 1.03036707E+01 6.70083312E+03 4
3744-21-6
C5H11 2,2,M,M-PROPYL (NEOPENTYL) RADICAL SIGMA=54 REF=N.Cohen JPC,96 (1992),
9052 EXTRAPOLATED USING WILHOIT POLYNOMIALS. HF298=8.22 KCAL {HF298=39.8 kJ
REF=Kromkin, Tumanov, Denisov Khimicheskaia Fizika 22(11),(2003),30} Max Lst Sq
Error Cp @ 1500 K **1.12%.**
C5H11 neopentyl T03/97C 5.H 11. 0. 0.G 298.150 5000.000 D 71.14234 1
2.60303371E+01-3.89073388E-03 1.18835338E-05-2.05929731E-09 1.06754076E-13 2
-5.66523187E+03-1.12796509E+02-4.46503561E+00 9.32367831E-02-1.41121240E-04 3
1.52613544E-07-6.83999414E-11 2.30110241E+03 4.28019931E+01 4.13644099E+03 4
110-89-4
C5H11N Cyclo Piperidine SIGMA=2 STATWT=1 IA=18.4095 IB=19.4534 IC=32.1511
Nu=3510,3103,3088(2),3076,3057,3050,3044,3041,2941,2919,1555,1540,1531,1528,
1515,1490,1440,1401,1384,1375,1356,1317,1304,1282,1216,1205,1177,1144,1087,1070,
1044,982,916,901,887,831,795,772,584,488,438,295,245,105 HF298=-4.638+/-2. kcal
REF=Burcat G3B3 {HF298=-47.15+/-0.63 kJ REF=Good, J Chem Eng Data 17,(1972),28:
HF298=-11.27 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K ***1.01% ***
C5H11N Piperidine T05/10C 5.H 11.N 1. 0.G 200.000 6000.000 B 85.14758 1
1.04535060E+01 3.42443424E-02-1.22928393E-05 1.98366260E-09-1.18717726E-13 2
-8.70769110E+03-3.58975622E+01 4.55966710E+00-5.84170485E-03 1.58060839E-04 3
-2.02266249E-07 7.97574013E-11-4.46813401E+03 7.83911682E+00-2.33391890E+03 4
628-05-7
C5H11NO2 1-Nitro-Pentane STATWT=1 SYMNO=2 IA=21.264770 IB = 85.889716
IC = 100.4047696 Ir (NO2) = 5.96 ROSYM =2 V(2) = 0.08 kcal/mole
Ir(CH3)= 0.51666 ROSYM =3 V(3) = 3.5 kcal Ir(C2H5) = 2.104 ROSYM =2
V(2) = 9.0 kcal Ir(C3H7) = 2.22 ROSYM = 2 V(2) =13.64 kcal
NU = 3183,3088,3069,3034,3027,3024,2992,2955,2949,2947,2893,1901,1611,1474,1421,
1410,1403,1402,1398,1386,1367,1341,1300,1253,1173,1167,1153,1146,1129,1121,1081,
1039,1020,990,965,926,866,830,805,691,615, 480,470,394,315,295,214 REF = NIST
97 WEBBOOK HF298 =-39.3 kcal REF =BURCAT TAE # 824 (1998). {HF298=-40.974
kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 200 & 6000 K 0.68%
NITRO-PENTANE T06/98C 5.H 11.N 1.O 2.G 200.000 6000.000 B 117.14788 1
1.59382106E+01 3.48884183E-02-1.29633850E-05 2.12755256E-09-1.28618354E-13 2
-2.80406921E+04-5.83080492E+01 4.00703926E+00 2.29727394E-02 1.04023119E-04 3
-1.55573589E-07 6.44328697E-11-2.26341947E+04 1.39586649E+01-1.97764150E+04 4
77-81-6
C5H11N2O2P Tabun C2H5O-P-(CN)(=O)(-N(CH3)2) SIGMA=1 STATWT=1 IA=57.0267
IB=101.0442 IC=111.9167 [Ic(CH3)=0.52354 ROSYM=3 V(3)=480. cm-1]x3
Ir(C2H5)=2.859 ROSYM=1 V(3)=900. cm-1 Nu=3166.4(2),3145,3135,3109,3089,3085,
3059,3054,3024,3020,2015,1538,1533,1514(2),1512,1499.2(2),1483,1457,1439,1411,
1347,1319,1286,1218,1184,1177,1128(2),1093,1061,1012,973,824,798,728,598,514,
481,402,395,369,337,325,265,243,234,186,165,151,102,[78,67.6,49.4,41 internal
rotation] REF=Burcat B3LYP/6-31G(d) HF298=-115.87 kcal REF=Glaude et al JPC A
119(42),(2015),10527 CBS-QB3 calc Max Lst Sq Error Cp @ 1300 K 0.54%.
WARNING! The molecule contains 5 elements and this polynomial can display only
4 species. For the correct heading see the 9 term polynomial (NEWNASA) or use
the polynomial in Therm.dat for the enhanced CHEMKIN only.
C5H11O2N2P Tabun T 7/16 WARNING! G 200.000 6000.000 B 162.12688 1
1.97252253E+01 3.47770606E-02-1.24533421E-05 2.00214214E-09-1.19449266E-13 2
-6.71495464E+04-6.93741316E+01 1.03733127E+01 3.64021140E-02 3.59637825E-05 3
-6.58436372E-08 2.70360647E-11-6.32188600E+04-1.47806422E+01-5.83077151E+04 4
82486-83-7
C5H11N3O5 Ethyl-1-PropylNitroamine-2-Nitrate (Propyl-NENA) C3H7N(NO2)C2H4-ONO2
SIGMA=1 STATWT=1 IA=70.3354 IB=232.9469 IC=274.3818 [Ir(NO2)=5.96 ROSYM=2
V(3)=280. cm-1]x2 Ir(CH3)=0.51462 ROSYM=3 V(3)=300. cm-1 Ir(C2H5)=2.859
ROSYM=1 V(3)=600. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=680. cm-1 Nu=3167,3150,
3138,3127,3117,3103,3098,3090,3078,3049(2),1764,1643,1543,1537,1521,1515,1491,
1446(2),1427,1388,1379,1370,1359,1340,1327,1319,1289,1249,1210,1132,1115,1088,
1057,1041,1026,916,889,882,862,802,766,760,756,710,662,657,595,424,412,384,317,
292,245,234,165,156,123,105 REF=Burcat B3LYP/6-31G(d) HF298=-37.0 kcal
REF=NIST 94 HF298(sol)=-174.07 kJ REF=Simmons Int Annu Conf ICT 25th 1994
C5H11N3O5 Pr-NENA T 8/14C 5.H 11.N 3.O 5.G 200.000 6000.000 B 193.15806 1
2.33698516E+01 3.99612985E-02-1.47312716E-05 2.40910932E-09-1.45303189E-13 2
-2.96685742E+04-8.50730308E+01 1.15518261E+01 1.51081517E-02 1.40316209E-04 3
-1.93648875E-07 7.75363731E-11-2.36283080E+04-1.01753542E+01-1.86190166E+04 4
N/A
C5H11O+ PentaHydroPyran Protonate (Oxonium) SIGMA=2 STATWT=1 IA=18.9879
IB=20.206 IC=33.1435 Nu=3665,3205.5(2),3143,3140,3134,3118(2),3078.2(2),3058,
1540,1531,1523,1516,1512,1439,1418,1411,1400,1383,1363,1318,1305,1275,1219,1175,
1172,1094,1028,999,969,923,885,841,813,768,737,644,584,474,411,273,217,87
HF298=510.967+/-8. kJ REF=Burcat G3B3 (thermal Electron) {HF298=478. kJ thermal
REF=Lias et al JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @
1300 K 0.66%.
C5H11O+ PentaHyd T 1/15C 5.H 11.O 1.E -1.G 298.150 6000.000 B 87.13969 1
1.10492507E+01 3.32787293E-02-1.18463934E-05 1.90101634E-09-1.13335364E-13 2
5.51041284E+04-3.79392351E+01-2.04330480E+00 4.83518529E-02 1.87019607E-05 3
-5.53878992E-08 2.46466580E-11 5.98475677E+04 3.50599406E+01 6.14548542E+04 4
109-66-0
C5H12 N-PENTANE SIGMA=2 STATWT=1 IA=11.5663 IB=25.2607 IC=33.0428
[Ir(CH3)=0.518 ROSYM=3 V(3)=340. cm-1]x2 [Ir(C2H5)=2.104 ROSYM=1 V(3)=630.
cm-1]x2 Nu=3120,3112,3107(2),3102,3197,3052,3042(2),3035,3019,3001,1543,1538,
1535,1528(2),1519,1512,1449.5,1435(2),1405,1387,1343,1312,1218,1207,1181,1055,
G3B3 {HF298=-146.76 kJ REF=TRC 10/85} MAX LST SQ ERROR Cp @ 1200 K 0.62 %.
C5H12 n-pentane T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 B 72.14878 1
8.65672621E+00 3.35941679E-02-1.19261233E-05 1.90508655E-09-1.13196179E-13 2
-2.35068212E+04-1.69334289E+01 1.00497596E+01-1.93518827E-02 1.47547505E-04 3
-1.69025747E-07 6.28970260E-11-2.14540416E+04-1.21225373E+01-1.83185963E+04 4
78-78-4
I-C5H12 ISOPENTANE TRC 10/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS.
HF298=-153.7 kJ {HF298=-152.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
1300 K 0.74%
C5H12,i-pentane P10/85C 5.H 12. 0. 0.G 200.000 6000.000 C 72.14878 1
1.04816310E+01 3.42018698E-02-1.20571041E-05 1.91951808E-09-1.13803609E-13 2
-2.43557061E+04-3.10177093E+01 2.19440218E+00 3.61717165E-02 3.01586516E-05 3
-5.87986428E-08 2.47059837E-11-2.09097364E+04 1.71851550E+01-1.84857556E+04 4
463-82-1
C5H12 2,2-dimethylpropane NEOPENTANE TetraMehylMethane (CH3)4C SIGMA=12
STATWT=1 IA=19.0286 IB=19.0294 IC=19.0337 [Ir(CH3)=0.518 ROSYM=3 V(3)=1290
cm-1]x4 Nu=3106.8(3),3098.7(5),3044,3032(3),1546(3),1521(2),1512(3),1465,1428,
1426(2),1289(3),1100.5(2),971.5(2),969,933.4(3),732,416.5(2),413,328(2)
HF298=-40.214+/-2. kcal REF=Burcat G3B3 {HF298=-167.92 KJ HF0=-135.02 kJ
REF=TRC 10/85} Max Lst Sq Error Cp @ 6000 K 0.56%
CH3C(CH3)2CH3 T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 B 72.14878 1
1.19037933E+01 3.04924543E-02-1.07784555E-05 1.72064767E-09-1.02184251E-13 2
-2.63004172E+04-4.20464427E+01 3.56479380E+00 2.90185476E-02 5.00306713E-05 3
-8.66301545E-08 3.72523973E-11-2.28773890E+04 6.73829051E+00-2.02363550E+04 4
71-41-0
C5H12O 1-Pentanol C5H11OH SIGMA=1 STATWT=1 IA=5.3233 IB=74.0896 IC=76.8101
Ir(CH3)=0.51921 ROSYM=3 V3=1213. Ir(C2H5)=5.18829 ROSYM=1 V(3)=272. cm-1
Ir(OH)=0.14203 ROSYM=1 V(3)=279.7 cm-1 Ir(-CH2OH)=4.71759 ROSYM=1 V(3)=272.
cm-1 Nu=3752,3112,3106,3087,3062,3044,3041,3037,3028,3013,2998,2974,1559,1542,
1532,1530,1521,1517,1480,1440,1425,1377,1349,1336,1312.2(2),1250(2),1203,1134,
1078,1075,1042,1007,1000,905,872,783,745,496,363,314,284,249 HF298=-297.282
+/-8. kJ REF=Elke Goos G3B3 {HF298=-298.+/-6 kJ REF=Webbook 2010} Max Lst
Sq Error Cp @ 200 K 0.68%.
C5H11OH 1-penta T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1
1.08888554E+01 3.45003280E-02-1.24315851E-05 2.00520454E-09-1.19824761E-13 2
-4.19620002E+04-2.66711370E+01 9.09522024E+00-1.66418115E-02 1.66431069E-04 3
-2.01946466E-07 7.79049657E-11-3.88352207E+04-4.09263982E+00-3.57550538E+04 4
6032-29-7
C5H12O 2-Pentanol CH3CH(OH)C3H7 SIGMA=1 STATWT=1 IA=11.5860 IB=48.7078
IC=55.934 [Ir(CH3)=0.15 ROSYM=3 V(3)=1000. cm-1 est]x2 Ir(OH)=0.1281 ROSYM=1
V(3)=1300. cm-1 est Ir(C3H7)=2.22 ROSYM=1 V(3)=450. cm-1 est Nu=3744,3123,
3111,3109,3102,3088,3065,3040(2),3031,3025,2964,1540,1531,1528,1524.6(2),1505,
1452,1442,1435,1416,1391,1348,1322,1313,1258,1177,1173,1104,1078,1052,1023,972,
906,880,846,756,489,480,379,331,(299,254,249 OH and 2CH3 rot),175,(116 propyl
rot),92.11 HF298=-75.690+/-2 kcal REF=Burcat G3B3 {HF298=-313.8+/-1.1 kJ
REF=Connet JCS A (1970),1284} Max Lst Sq Error Cp @ 6000 K 0.56%.
C5H12O 2-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1
1.26198876E+01 3.25278272E-02-1.15073167E-05 1.83587804E-09-1.08985348E-13 2
-4.45846249E+04-3.78837642E+01 6.20850066E+00 1.52627742E-02 8.67166177E-05 3
-1.22300128E-07 4.94795262E-11-4.11657237E+04 3.53915467E+00-3.80884694E+04 4
584-02-1
C5H12O 3-Pentanol C2H5CH(OH)C2H5 SIGMA=2 STATWT=1 IA=11.3354 IB=44.6951
IC=51.401 [Ir(CH3)=0.515 ROSYM=3 V(3)=1000. cm-1 est]x2 Ir(OH)=0.1281
ROSYM=1 V(3)=1300. cm-1 est Ir(C2H5)=5.218 ROSYM=1 V(3)=450. cm-1 Nu=3760,
3140,3116,3109,3104,3079,3070,3048,3042,3039,3034,2955,1543,1540,1528(2),1512,
1502,1455,1437,1433,1416,1391,1345,1328,1301,1271,1179,1167,1100.5,1067,1040(2),
982,935,869,784,777.5,497,478,396,313,(303,240,217 OH and 2 CH3 rot),189,108,
(92.23 C2H5 rot) HF298=-75.640+/-2 kcal REF=Burcat G3B3 {HF298=-318.6+/-1.5
kJ REF=Chao & Rossini J Chem Eng Data 10,(1965),374} Max Lst Sq Error Cp @
6000 K 0.58%.
C5H12O 3-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1
1.26091685E+01 3.26207616E-02-1.16270697E-05 1.86448342E-09-1.11025046E-13 2
-4.45607645E+04-3.84260763E+01 6.11574313E+00 1.59037248E-02 8.52786912E-05 3
-1.20946291E-07 4.90044510E-11-4.11311426E+04 3.35112918E+00-3.80633086E+04 4
123-51-3
C5H12O 3-Methyl-1-Butanol CH3CH(CH3)CH2CH2OH SIGMA=1 STATWT=1 IA=14.0175
Ir(OH)=0.14184 ROSYM=1 V(3)=279.7 cm-1 Ir(-CH2OH)=4.91008 ROSYM=1 V(3)=271.
cm-1 Nu=3751,3108(3),3102,3082,3046,3040(2)3016(2),2992,1559,1539(2),1528,
1518(2),1480,1451,1432,1393,1387,1355,1335,1261,1258,1216,1189,1137,1072,1012,
1005,975,960,940,803,800,559,405,368,326,289,249 HF298=-298.424+/-8. kJ
REF=Elke Goos G3B3 {HF298=-301.3+/-1.5 kJ REF=Cox & Pilcher 1970.} Max lst Sq
Error Cp @ 6000 K 0.59%.
C5H12O 3-methyl T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1
1.19634306E+01 3.32943751E-02-1.18859394E-05 1.90780026E-09-1.13675697E-13 2
-4.22993345E+04-3.49300433E+01 6.97834632E+00 3.81122247E-03 1.17482680E-04 3
-1.54325668E-07 6.12194102E-11-3.89037972E+04 1.04909290E+00-3.58919287E+04 4
625-44-5
C5H12O(L) t-C4H9-O-CH3 Tertiary butyl-methyl ether LIQUID calculated from
thermal measurements. REF=TRC 1983 HF298=-313.6 kJ
C5H12O tC4H9OCH3 T08/00C 5.H 12.O 1. 0.L 200.000 310.000 A 88.14968 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.81730017E+01-1.70292004E-02 1.27817452E-04 3
-5.81277666E-08-4.62085850E-11-4.33711851E+04-7.15912586E+01-3.77171956E+04 4
625-44-5
C5H12O t-C4H9-O-CH3 Tertiary butyl-methyl ether SIGMA=1 IA=20.675347
IB=30.958288 IC=30.991722 3x(Ir=0.47 V3=1000 cm-1 ROSYM=3) Ir(CH3)=0.515
ROSYM=3 V(3)=300. cm-1 Nu=[3089](2),3006,3003(2),3000,[2986,2945],2940,2935,
[2837,2730],1492,1483,[1475],1472,1461,1459,1457,1443(2),1391,[1372],1365,1249,
[1205],1198,1172,1143,[1093,1021],1007,930,892,[855],831,[724],488,440,394,350,
324,275.9,272.7 REF= NIST 2000, Webbook, IR in parenthesis and Gaussian 98
B3LYP/6-31G* calc of Jan 1999. HF298=288.273+/-8. kJ REF=Burcat G3B3
{HF298=-283.2 kJ REF=TRC-83; HF298=-293.8 kJ REF=NIST 94; HF298=-283.7+/-0.8 kJ
REF=Pedly & Rylance 1977} Max Lst Sq Error Cp @ 1300 K 0.59%
C5H12O MTBE T11/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1
1.34771015E+01 3.23561794E-02-1.15860180E-05 1.86586396E-09-1.11493093E-13 2
-4.14118700E+04-4.59085571E+01 4.65588001E+00 3.30754356E-02 4.06415266E-05 3
-7.36683177E-08 3.12971093E-11-3.77576332E+04 5.51916362E+00-3.46711251E+04 4
74-80-6
C5H12O2 n-Pentyl-Hydroxyperoxide C5H11-O-OH SIGMA=1 STATWT=1 IA=6.0370
IB=113.7123 IC=116.892 Ir(CH3)=0.515 ROSYM=3 V(3)=1399. cm-1 Ir(C2H5)=2.859
ROSYM=1 V(3)=258 cm-1 Ir(C3H7)=1.835 ROSYM=1 V(3)=258. cm-1 Ir(OH)=0.1281
ROSYM=1 V(3)=30.4 cm-1 Nu=3696,3113,3108,3095,3066,3058,3047,3043(2),3030.5,
3020,3011,1560,1543,1532,1529,1522,1518,1442,1432,1420,1387,1366,1351,1335,1301,
1289,1247,1207,1158,1072,1067,1054,1022,1003,935,902,877,786,746,515,437,307,
263,245,194,150.7 HF298=-53.52+/-2. kcal REF=Burcat G3B3 {HF298=-54.97 kcal
REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.64%
C5H12O2 n-Pentyl T03/10C 5.H 12.O 2. 0.G 200.000 6000.000 B 104.14758 1
1.34251572E+01 3.47985687E-02-1.24002413E-05 1.98587399E-09-1.18186879E-13 2
-3.40589702E+04-4.03139803E+01 9.50611619E+00-1.10681064E-02 1.64251643E-04 3
-2.05201254E-07 8.02027731E-11-3.03579630E+04-6.71933485E+00-2.69321560E+04 4
44387-70-4
C5H13O+ Oxonium DiethylMethyl SIGMA=2 STATWT=1 IA=20.8679 IB=30.65559
IC=42.9658 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1254. cm-1]x2 Ir(CH3)=0.52354
ROSYM=3 V(3)=380. cm-1 Nu=3226,3211(2),3188,3160,3154,3147,3142,3135,3117,
3105,3073.4(2),1540,1533,1525,1521(2),1510,1506,1503,1490,1446(2),1418,1403,
1343,1319,1238,1219,1186,1151,1116,1113,990,982,937,826,815,791,654,458,437,391,
302,273,245,209 HF298=455.722+/-8. kJ (thermal electron) REF=Burcat G3B3 Max
C5H13O+ CH3O(C2H5)T11/14C 5.H 13.O 1.E -1.G 298.150 6000.000 B 89.15557 1
1.23036206E+01 3.57854312E-02-1.26513322E-05 2.02012270E-09-1.19998347E-13 2
4.82194810E+04-4.14071543E+01 2.26691809E+00 4.31421706E-02 2.28259869E-05 3
-5.39722310E-08 2.30749993E-11 5.21111296E+04 1.56938999E+01 5.48104458E+04 4
24331-09-7
C5N4 MethaneTetraCarboNitrile C(CN)4 SIGMA=12 STATWT=1 A=B=C=0.051 cm-1
Nu=2391,2382(3),1072(2),583,567(2),552(3),344(3),147(3),111(2) REF=CCCBDB NIST
Comparrison Calculations G3B3 HF298=672.80+/-9.20 kJ REF=Barnes & Mortimer JCT
5,(1973),371 HF298(c)=611.6+/-1.8 kJ REF=Barnes & Mortimer ibid. Max Lst Sq
Error Cp @ 1300 K ).42%.
C5N4 C(CN)4 T 6/14C 5.N 4. 0. 0.G 200.000 6000.000 B 116.08046 1
1.57040447E+01 8.72410622E-03-3.24110708E-06 5.34885327E-10-3.25079730E-14 2
7.53030080E+04-5.01455066E+01 2.47251177E+00 6.93757892E-02-1.19038133E-04 3
1.03964158E-07-3.50849046E-11 7.79608693E+04 1.27881896E+01 8.09187793E+04 4
129066-00-8
C6 linear biradical singlet SIGMA=2 STATWT=1 B0=0.0480156 Nu=2196,2052,1751,
1238,767,672,601,476,402,252,222,116.8,104 REF=Burcat G3B3 calc HF0=290.65+/-2
kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 Max Lst Sq Error
Cp @ 1300 K 0.46%.
C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 B 72.06420 1
1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14 2
1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05 3
5.15924485E-08-1.77143386E-11 1.45477274E+05 8.35844575E+00 1.47610437E+05 4
129066-00-8
C6 linear triplet SIGMA=2 STATWT=3. B0=0.048479 Nu=2061,1694,637,1960,1197,
665(2),246(2),434(2),90(2) REF=Van-Orden & Saykally Chem REV 98,(1998),2313
HF0=304.14+/-2 kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977
{HF298=314. HF0=311.26 +/-5 kcal REF=Van-Orden & Saykally Chem REV 98,(1998),
C6 linear triplet T04/09C 6. 0. 0. 0.G 200.000 6000.000 B 72.06420 1
1.09690747E+01 5.40080233E-03-2.05587055E-06 3.44673440E-10-2.11743818E-14 2
1.50456691E+05-2.89517984E+01 3.01754669E+00 3.79181685E-02-6.06833596E-05 3
5.23078196E-08-1.79226696E-11 1.52281545E+05 9.92611478E+00 1.54425345E+05 4
118-74-1
C6CL6 HEXACHLOROBENZENE SIGMA=12 STATWT=1 IA=183.3854 IB=183.4203
IC=366.8057 Nu=1550(2),1361(2),1272,1222,1094,881(2),703,692(2),631,603(2),392,
371,344(2),324(2),244,227(2),221(2),169,92.59,66.45(2) HF298=-10.164+/-2. kcal
REF=Elke Goos DLR G3B3ioniz calc {HF298=-10.7 kcal REF=Platonov & Simulin
RJPC 57,(1983),840; HF298=-9.5 kcal REF=NIST 94; HF298=-8.10 kcal STULL WESTRUM
& SINKE 1969 HF298=-11.5 kcal REF=Wang & Pilling JPC 2008 G3Xioniz} Max Lst
Sq Error Cp @ 1300 K 0.39%
C6Cl6 Hexachloro T 1/08C 6.CL 6. 0. 0.G 200.000 6000.000 B 284.78040 1
2.55228003E+01 8.59999925E-03-3.34909283E-06 5.69712135E-10-3.53459693E-14 2
-1.44207496E+04-9.81782282E+01 3.81595588E+00 8.54917360E-02-1.15028827E-04 3
7.95785528E-08-2.25493448E-11-9.18260595E+03 1.00076905E+01-5.11469419E+03 4
34346-16-2
C6D5 PHENYL-D5 RAD SIGMA=2 STATWT=2 IA=33.7696 IB=17.9469 IC=15.8227
NU=2293,943,1037,497,2292,969,827,601,1286,824,662(2),2287,1335(2),814,2265(2),
1552(2),867(2),577(2),795,352(2) REF=BURCAT,ZELEZNIK & MCBRIDE NASA TM 83800
1985 HF298=315.7 kJ. HF0=327.5 kJ. MAX LST SQ ERROR CP @ 1300 K 0.65 % .
C6D5,phenyl g 1/01C 6.D 5. 0. 0.G 200.000 6000.000 B 82.13471 1
1.42048142E+01 1.62416818E-02-6.14709484E-06 1.02680905E-09-6.29242933E-14 2
3.15140960E+04-5.29078812E+01-2.42438172E+00 5.49431516E-02-2.56858433E-05 3
-1.26752764E-08 1.11056357E-11 3.64972825E+04 3.48056612E+01 3.79697661E+04 4
1076-43-3
C6D6 BENZENE-D6 IA=35.71 IB=IC=17.85 SIGMA=12 NU=2293,943,1037,497,
2292,969,827,601,1286,824,662(2),2287(2),1335(2),814(2),2265(2),1552(2),867(2),
577(2),795(2),352(2) REF=SHIMANOUCHI HF298=58.18 kJ REF=BURCAT, ZELEZNIK &
McBRIDE NASA TM 83800 1985. MAX LST SQ ERROR CP @ 1300 K 0.66 %.
C6D6 g 1/01C 6.D 6. 0. 0.G 200.000 6000.000 84.14881 1
1.50193819E+01 1.83076516E-02-6.91803026E-06 1.15439700E-09-7.06932850E-14 2
5.68508041E+01-6.06326386E+01-3.34953012E+00 6.11862705E-02-2.85161854E-05 3
-1.44495003E-08 1.26216522E-11 5.54834364E+03 3.62039818E+01 6.99468495E+03 4
392-56-3
C6F6 HEXAFLUOROBENZENE SIGMA=12 IA=IB=79.9862 IC=159.979 NU=1660(2),1534(2),
1498,1327,1156(2),1077,992(2),765,623(2),602,572,546,431(2),389.5(2),304(2),
262.2,256.6(2),218,181,135.7(2) REF=Melius Database Q9X HF298=-231.506+/-2.
kcal {HF298=-228.64 kcal REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp
@ 1300 K 0.48%
C6F6 T11/10C 6.F 6. 0. 0.G 200.000 6000.000 B 186.05462 1
2.33186742E+01 1.07562151E-02-4.17042400E-06 7.07440209E-10-4.38073075E-14 2
-1.25373702E+05-9.30675496E+01 1.97961036E+00 8.21822366E-02-1.03022717E-04 3
6.88552512E-08-1.94262830E-11-1.19957342E+05 1.44672881E+01-1.16497677E+05 4
355-42-0
C6F14 PERFLUOROHEXANE (FC-5-1-14) SIGMA=18 CALCULATED and EXTRAPOLATED USING
NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-704.87 KCAL Max Lst Sq Error Cp
@ 1000 K 0.07%.
C6F14 FC 51-14 T12/94C 6F 14 0 0G 298.150 5000.000 E 338.04364 1
0.44067386E+02 0.12770763E-01-0.53399367E-05 0.95791650E-09-0.61923975E-13 2
-0.37074786E+06-0.18473799E+03-0.14298519E+02 0.24055087E+00-0.34353654E-03 3
0.22553364E-06-0.55889775E-10-0.35851817E+06 0.98855981E+02-0.35470535E+06 4
88053-50-3
C6H RAD STATWT=2 IB=60.324 NU=3321,2214,2120,2044,1131,619,624(2),515(2),
408(2),274(2),109(2) REF= BAUER & DUFF and BURCAT (unpub). HF298=1000.+/-25. kJ
REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53 {HF298=248.0 kcal
REF= Kiefer, Sidhu, Kern, Xie, Chen, Harding Comb. Sci. Techn. 82, (1992),101.}
C6H T11/07C 6.H 1. 0. 0.G 200.000 6000.000 C 73.07214 1
1.16156848E+01 7.15667038E-03-2.60557304E-06 4.24485063E-10-2.55749647E-14 2
1.16137629E+05-3.23417577E+01 9.05835416E-01 6.07760651E-02-1.12133809E-04 3
1.02799034E-07-3.57814333E-11 1.18104727E+05 1.75980990E+01 1.20271670E+05 4
608-93-5
C6HCl5 PentaChloroBenzen SIGMA=2 STATWT=1 IA=121.6307 IB=181.8590 IC=303.4897
Nu=3250,1595,1569,1430,1358,1289,1202.2(2),1080,875.5(2),822,699,677,606,564,
560,537,380,347.5(2),321,273,231,220,214,200,146,81.78,68.62 HF298=-36.3+/-3.7
kJ REF=Dorofeeva et al Struct Chem 22,(2011),1303 {HF298=-31.59 kJ REF=Burcat
G3B3; HF298=-36. kJ REF=WANG, Pilling et al JPC 112,(2008),1832 G3X atomiz;
HF298=-40+/-8.7 kJ Platonov Simulin Rozenberg Russ JPC 59,(1985),814.} Max Lst
Sq Error Cp @ 1300 K 0.41%.
C6HCl5 pentachlo T 5/12C 6.H 1.CL 5. 0.G 200.000 6000.000 250.33564 1
2.30430396E+01 1.06114134E-02-4.02524943E-06 6.73772104E-10-4.13606119E-14 2
-1.30216102E+04-8.60266902E+01 3.09763746E+00 7.59244428E-02-8.84095852E-05 3
5.21154774E-08-1.24663574E-11-7.98003787E+03 1.45894192E+01-4.36586161E+03 4
3161-99-7
C6H2 HEXATRIYNE STATWT=1. SIGMA=2. IB=63.5805 NU=3313,2201,2019,625,3328,
2125,1115,625(2),491(2),258(2),622(2),433(2),105(2) Ref=Bjarnov, Christiansen &
Nielsen Spectrochim Acta 20A (1974), 1255. HF298=167.5 KCAL REF= Kiefer, Sidhu,
Kern, Xie, Chen, Harding 1992 {HF0=168.6 kcal REF=Bauer & Duff JCP 36,(1962),
1754; HF298=160.1 kcal REF=Dorofeeva & Gurvich Thermochim Acta 178,(1991),273}
Max Lst Sq Error @ 1300 K 0.38%
C6H2 T 8/10C 6.H 2. 0. 0.G 200.000 6000.000 B 74.08008 1
1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2
7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3
1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4
63520-46-7
C6H2Cl3O* 2,4,6 Tri-Chloro-Phenoxy Radical SIGMA=2 STATWT=2 IA=100.4975
IB=114.5959 IC=215.0933 NU=3241,3240,1595,1539,1474,1427,1369,1275,
1182,1135,1080,883,883,864,805,754,747,603,562,484,425,377,375,334,304,197,
193,192,135,85 HF298=-27.48 kJ HF0=-20.29 kJ REF=Janoschek G3MP2B3
J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.44%
C6H2CL3O RADICAL T 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 B 196.43758 1
2.02798797E+01 1.29194844E-02-4.81871155E-06 7.97954205E-10-4.86299607E-14 2
-1.12907568E+04-7.45021576E+01 2.39930652E+00 6.22028801E-02-4.88719347E-05 3
1.03520477E-08 3.04767726E-12-6.37525850E+03 1.77969078E+01-3.30506548E+03 4
591755-75-8
C6H2CL3O 2,4,6-Trichlorophenol-3-yl Radical STATWT=2 SIGMA=1 IA=211.8900
IB=255.2599 IC=467.1499 IR= Ir=0.1424 ROSYM=1 V(3)=1116.8 cm-1 NU=3692,
3230,1641,1575,1482,1391,1367,1303,1206,1173,1100,869,847,792,734,697,579,562,
506,427,413,375,372,330,294,216,192,177,134. HF298=101.51 kJ HF0=107.37 kJ
REF=Janoschek G3MP2B3 calc. J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp
@ 1300 K 0.41%.
C6HCL3OH TCP-3-yl T 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 B 196.43758 1
2.07200382E+01 1.18233128E-02-4.36636375E-06 7.18769650E-10-4.36384388E-14 2
4.25092666E+03-7.50784561E+01 3.12110317E-01 8.16782350E-02-9.99655571E-05 3
6.30326984E-08-1.62053682E-11 9.25165496E+03 2.71083126E+01 1.22087772E+04 4
591755-76-9
C6H2Cl3O3 2,4,6-Tri-ChloroBiCyclo-2,5-Hexadiene-1,4 Peroxy-1-Phenoxy Radical
Symetric SIGMA=1 STATWT=2 IA=110.4572 IB=142.0755 IC=207.5354 NU=3258,3257,
1684,1662,1279,1223,1194,1158,1072,994,920,918,856,844,809,785,765,749,663,
594,541,530,510,469,424,411,392,344,340,250,244,226,176,175,136,79 HF298=30.7
kJ HF0=142.99 kJ REF=Janoschek G3MP2B3 J. Mol.Struct 661-2,(2003),635 Max Lst
Sq Error Cp @ 1300 K 0.39%.
C6H2Cl3O3 Sym BiCyT07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 B 228.43638 1
2.61260505E+01 1.31211452E-02-4.90861350E-06 8.14544010E-10-4.97157498E-14 2
5.82258664E+03-1.04714077E+02-1.20971521E+00 1.06353628E-01-1.27674801E-04 3
7.40376577E-08-1.64033592E-11 1.24291237E+04 3.19460204E+01 1.58061028E+04 4
591755-77-0
C6H2Cl3O3 2,4,6-Tri-ChloroBiCyclo-2-Hexene-1-One-4,6-Peroxy-5-yl Radical
SIGMA=1 STATWT=2 IA=118.3628 IB=131.9052 IC=224.3314 Nu=3284,3235,1844,1630,
1324,1292,1183,1130,1094,1052,1027,939,889,875,870,836,802,774,750,684,612,496,
490,420,388,381,363,335,302,285,238,202,175,159,134,70 HF298=28.95 kJ
HF0=40.41 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error
Cp @ 1300 K 0.39%.
C6H2Cl3O3 BiCy T07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 B 228.43638 1
2.54863454E+01 1.37336374E-02-5.13874263E-06 8.52778911E-10-5.20494616E-14 2
-6.36349755E+03-1.00915829E+02 8.25960455E-01 8.97046703E-02-8.89846443E-05 3
3.66349413E-08-3.29895819E-12-3.61540530E+01 2.42683330E+01 3.48186484E+03 4
634-66-2
C6H2CL4 1,2,3,4-TetraChloroBenzen SIGMA=2 STATWT=1 IA=73.4238 IB=155.5229
IC=228.9467 Nu=3239,3226,1609,1596,1464,1389,1300,1205,1193,1162,1070,952,835,
820,776,707,607,566,520,509,488,353,334,307,246,226,213.6,210,97.35,81.28
HF298=-13.07 kJ REF=Burcat G3B3 calc {HF298=-16.9 kJ REF=Wang, Pilling et al
JPC A 112,(2008),1832 G3X atomiz; HF298=-25.4 kJ REF=Platonov & Simulin Russ
JPC 59,(1985),179; HF298=-8.4 kJ REF=NIST 94} Max Lst Sq Error Cp @ 1300 K
0.44%.
1,2,3,4-C6H2Cl4 T 4/07C 6.H 2.CL 4. 0.G 200.000 6000.000 B 215.89088 1
2.05617414E+01 1.26407744E-02-4.71167628E-06 7.79899374E-10-4.75159403E-14 2
-9.58784533E+03-7.59019463E+01 2.30087256E+00 6.63434601E-02-6.11120708E-05 3
2.36354809E-08-1.94451975E-12-4.71268241E+03 1.75929024E+01-1.57204886E+03 4
634-90-2
C6H2CL4 1,2,3,5-TetraChloroBenzen SIGMA=2 STATWT=1 IA=100.5919 IB=145.0987
IC=245.6906 Nu=3248(2),1612,1594,1450,1413,1306,1225,1187,1149,1052,880,869,
836,810,691,596,565.6,528.5(2),439,377,327.5,317,218,205.3(2),190,140,75.4
HF298=-18.46 kJ REF=Burcat G3B3 {HF298=-22.3 kJ G3X atomiz to -14.3 G3X Isod
REF=Wang, Pilling et al JPC A 112,(2008),1832; HF298=-34.9 kJ REF=Platonov &
Simulin Russ JPC 59,(1985),179; HF298=-17.6 kJ REF=NIST 94} Max Lst Sq Error
Cp @ 1300 K 0.43%.
1,2,3,5-C6H2Cl4 T 6/07C 6.H 2.CL 4. 0.G 200.000 6000.000 B 215.89088 1
2.05886316E+01 1.26007729E-02-4.69359605E-06 7.76582905E-10-4.73009453E-14 2
-1.02361826E+04-7.58386709E+01 2.48196200E+00 6.55632797E-02-5.95894174E-05 3
2.22036146E-08-1.43434855E-12-5.39150770E+03 1.69275934E+01-2.22069515E+03 4
118903-55-2
C6H2N3O6 2,4,6 Tri Nitro-1-Phenyl Radical C6H2(NO2)3 SIGMA=2 STATWT=2
IA=142.8605 IB=143.8602 IC=286.7183 {Ir(NO2)=5.96 ROSYM=2 V(3)=300. cm-1}x3
Nu=3257.6(2),1683,1671,1656,1638,1599,1447,1422,1406,1392,1389,1384,1215,1178,
1083,992.5,965(2),937,928.5,832,768,753,733,641,634,532,520,492,463,371,353,325,
283,213,198,144,128,108 REF=Burcat B3LYP/6-31G(d) HF298=68.5+/-3.? kcal
REF=NIST 94 {HF298=70.45 kcal REF=Pitz Database THERM 2004} Max Lst Sq Error
Cp @ 1300 K 0.56%.
C6H2N3O6 Tri Ni T 4/13C 6.H 2.N 3.O 6.G 200.000 6000.000 B 212.09670 1
2.65410364E+01 2.02894033E-02-7.90678726E-06 1.33889934E-09-8.26478174E-14 2
2.34475980E+04-1.02701535E+02 5.91293070E+00 5.21861527E-02 2.09488087E-05 3
-7.46571597E-08 3.57891715E-11 3.03334479E+04 9.83188859E+00 3.44703416E+04 4
14481-44-8
C6H2N3O7 2,4,6-tri Nitro-1-Phenoxy Radical C6H2(NO2)3O* SIGMA=2 STATWT=2
IA=154.6332 IB=158.8810 IC=299.3151 [Ir(NO2)=5.96 ROSYM=2 V3=280. cm-1]x3
Nu=3259(2),1653.5(2),1647,1609,1516,1506,1430,1403,1398,1384,1376,1322,1185,
1168,1079,953,949,937,920,837,824,803,763,745,739,705,684,599,542,535,516,429,
366,338(2),312,283,269,166,151(2),111,72.66 REF=Burcat B3LYP/6-31G(d)
HF298=1.25 kJ REF=NIST 94 {HF298=7.699 kJ REF=Pitz & Westbrook Proc. Comb.
Inst 31,(2007),2343 THERM} Max Lst Sq Error Cp @ 1300 K O.55%.
C6H2N3O7 2,4,6-t T 7/14C 6.H 2.N 3.O 7.G 200.000 6000.000 B 228.09610 1
2.89076612E+01 2.09456733E-02-8.16548676E-06 1.38324307E-09-8.54130498E-14 2
-1.17315127E+04-1.13882338E+02 6.26903590E+00 5.96543957E-02 1.15226649E-05 3
-6.87484748E-08 3.42880560E-11-4.35173020E+03 8.73081890E+00 1.50965000E+02 4
849427-41-4
C6H3 CH2=C=C=C=C=CH* SIGMA=1 STATWT=2 IA=0.2871 IB=65.8709 IC=66.1580
Nu=3488,3178,3113,2110,2013,1855,1474.6,1202,1004,869,703,642.5,621,575,552,
438.5,401,291,224,117,106 HF298=173.296+/-2. kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1300 K 0.43%
C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1
1.20132339E+01 1.14461128E-02-4.08884040E-06 6.57753914E-10-3.92832116E-14 2
8.25892145E+04-3.35118700E+01 1.50089155E+00 5.45901804E-02-7.88221454E-05 3
6.27969099E-08-2.00768594E-11 8.49133510E+04 1.76237455E+01 8.72054353E+04 4
182180-13-8
C6H3 RAD CH2=C*-CC-CCH STATWT=2. SIGMA=1. IA=.2869 IB=65.8730 IC=66.1600
NU=3488,3179,3114,2110.5,2013,1855,1474.5,1202,1004,869,704,642,623,575,552,439,
400,291,224,117,106 HF298=173.3+/-2. kcal REF=Burcat G3B3 {HF0=158.3 kcal
HF298=163. kcal REF=DUFF & BAUER Los Alamos Rept 2556 (1965)} MAX LST SQ
ERROR CP @ 1300K 0.43%
C6H3 CH2=C*-CC-CCHT10/11C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1
1.20117779E+01 1.14467402E-02-4.08891487E-06 6.57750013E-10-3.92823272E-14 2
8.25914713E+04-3.35052212E+01 1.50505119E+00 5.45394069E-02-7.86796301E-05 3
6.26392969E-08-2.00160540E-11 8.49154040E+04 1.76090439E+01 8.72074482E+04 4
182180-09-2
o-C6H3 1,2-Benzyne-3-yl Radical SIGMA=1 STATWT=2 IA=12.1510 IB=13.2660
Ic=25.41705 Nu=3213,3207,3184,1565,1540,1438,1432,1318,1186,1129,1128,1033,
948,872,838,769,568,553,476,443,398 HF298=728.91 kJ HF0=733.879 kJ
REF=Burcat G3B3 calc. {HF298=468.6 kJ REF=Xu,Wang et al 6th Internat Conf Chem
Kinet NIST 2005, p56 C6H3a config} Max Lst Sq Error Cp @ 1300 K 0.52%
o-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1
1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2
8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3
-5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4
87-61-6
1,2,3-C6H3CL3 1,2,3-TriChloroBenzen SIGMA=2 STATWT=1 IA=56.4618 IB=100.6641
IC=157.1259 Nu=3235,3230,3210,1622,1616,1476,1450,1314,1231,1185,1178,1112,
1051,975,904,790,786,744,702,532,517,509,490,405,348,251,215.4,209,205,85.12
HF298=+6.71 kJ REF=Burcat G3B3 calc {HF298=3.8 kJ G3X atomiz to 10.7 G3X isod.
REF=Wang, Pilling et al JPC A, 112,(2008),1832; HF298=8.2+/-1.8 kJ REF=Yan, Gu
er al Huaxue Xueban 45,(1987),1184; HF298=3.78 kJ REF=Platonov Simulin Russ JPC
57,(1983),840; HF298=12.13 kJ REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.46%.
1,2,3,C6H3Cl3 1, T 4/07C 6.H 3.CL 3. 0.G 200.000 6000.000 B 181.44612 1
1.80718733E+01 1.46800438E-02-5.40217135E-06 8.86735966E-10-5.37158454E-14 2
-6.56863642E+03-6.57403624E+01 1.70751857E+00 5.52756612E-02-3.01609266E-05 3
-8.60677709E-09 9.96728980E-12-1.87999483E+03 1.97436085E+01 8.07159532E+02 4
108-70-3
1.3.5-C6H3Cl3 1,3,5-trichlorobenzen SIGMA=6 STATWT=1 IA=98.6584 IB=98.6691
IC=197.3275 Nu=3251,3249(2),1619(2),1455(2),1340,1277,1160,1130(2),1110,879(2),
861,807(2),669,537(2),446,431(2),375,206.5(2),188.7(2),135.7 HF298=-4.31 kJ
HF0=+5.25 kJ REF=Burcat G3B3 calc {HF298=-3.5+/-1.4 kJ REF=Yan et al Huaxue
Xuebao 45,(1987),1184; HF298=1.9 kJ REF=Pedley Naylor & Kirby 1986;
HF298=-13.36 kJ REF=Platonov & Simulin Russ JPC 57,(1983),840; Russ JPC 59,
(1985),179; HF298=-6.9 kJ G3X atomiz to -0.4 kJ G3X isod. REF= Wang & Pilling
JPC A 112,(2008),1832} Max Lst Sq Error Cp @ 1300 K 0.46%.
1,3,5-C6H3Cl3 1, T 1/06C 6.H 3.CL 3. 0.G 200.000 6000.000 B 181.44612 1
1.80693168E+01 1.46522335E-02-5.38533232E-06 8.83290829E-10-5.34797521E-14 2
-7.88262280E+03-6.64549018E+01 2.11210520E+00 5.31699562E-02-2.59994346E-05 3
-1.23290827E-08 1.12124850E-11-3.26300467E+03 1.71505728E+01-5.18816382E+02 4
88-06-2
C6H3Cl3O 2,4,6,Tri-Chloro-Phenol SIGMA=2 IA=98.8686 IB=118.4291
IC=217.2977 Ir=0.14239 ROSYM=1 V(3)=1116.8 cm-1 Nu=3857,3569,3095,1724,1713,
1572,1468,1397,1321,1261,1223,1168,1109,1076,1067,918,847,809,733,564,[571,508,
433,417,383,374,350,301,213,198,188,141] REF=NIST Webbook 2000 IR data
+B3LYP/6-31G(d) calculation. HF298=-189.07 kJ HF0=-176.92 kJ REF=Janoschek
J. Mol.Struct 661-2,(2003),635 {HF298=-34.28 kcal REF=W.Shaub Thermochimica
Acta 58,(1982),11} Max Lst Sq Error Cp @ 1300 K 0.43%.
TRICHLOROPHENOL T 6/03C 6.H 3.O 1.CL 3.G 200.000 6000.000 B 197.44552 1
2.00548095E+01 1.48689736E-02-5.41339688E-06 8.82942340E-10-5.32711832E-14 2
-3.07414767E+04-7.38666469E+01 1.04736140E+00 7.13669355E-02-6.63730092E-05 3
2.75555456E-08-3.25677598E-12-2.56905886E+04 2.33240058E+01-2.27397646E+04 4
N/A
C6H3Cl3O 1,3,5-trichloro-hexa-triene-6-one CHCl=CH-CCL=CH-CCl=C=O SIGMA=1
STATWT=1 Very Rough Estimation by THERGAS 298-1000 K Extrapolated to 3000 using
Wilhoit's polynomials. HF298=-4.74 kcal
C6H3Cl3O linear S03/01C 6.H 3.CL 3.O 1.G 298.150 3000.000 F 197.44732 1
6.44233770E+00 5.41042263E-02-2.06267600E-05 3.49123249E-09-2.24394761E-13 2
-7.07280084E+03 2.19999991E+00 5.90519827E+00 5.06643694E-02-1.50612584E-05 3
2.45538664E-09-9.38609447E-13-6.26909577E+03 7.09136936E+00-2.38524700E+03 4
591755-78-1
C6H3Cl3O2 Cyclo-2,4,6 tri-chloro-3,5-hexadiene-1-quinone-2-ol
cy/CO-CCl(OH)-CH=CCl-CH=CCl-/ SIGMA=1 STATWT=1 IA=108.7606 IB=133.0775
Ic=202.6839 Ir(OH)=0.1434 V(3)=1213. cm-1 ROSYM=1 NU=3585,3248,3235,1788,
1685,1611,1456,1371,1357,1251,1197,1138,1059,940,922,865,825,787,749,642,606,
579,552,482,410,374,349,343,329,293,247,185,181,153,96 HF298=-266.02 kJ
HF0=-263.99 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max lst Sq Error
Cp @ 1300 K 0.47%
C6H2Cl3OOH Cy T 7/03C 6.H 3.CL 3.O 2.G 200.000 6000.000 B 213.44492 1
2.30154197E+01 1.51042221E-02-5.54122582E-06 9.08005114E-10-5.49482329E-14 2
-4.23211655E+04-8.83191815E+01 8.72968514E-02 9.12361582E-02-1.04155296E-04 3
5.98780411E-08-1.36147269E-11-3.66182071E+04 2.69710455E+01-3.33453204E+04 4
731798-94-0
o-C6H3I 1,2-Benzyne-3-Iodo SIGMA=1 STATWT=1 IA=11.93932 IB=115.32193
IC=127.261238 Nu=3213,3194,3168,2000,1468,1459,1425,1292,1187,1147,1100,1035,
943,881,850,767,667,584,492,442,441,265,212,143.2 REF=Burcat B3LYP/6-311G*
HF298=534.7+/-12 kJ REF=Wang et al 6th Int. Conf Chem Kin. NIST 2005 p.56
{HF298=546.01+/-50. kJ REF= PM3 calc.} Max Lst Sq Error Cp @ 1300 K 0.48%
o-C6H3I Cy A08/05C 6.H 3.I 1. 0.G 200.000 6000.000 B 201.99249 1
1.33050435E+01 1.34129920E-02-4.90406618E-06 8.01426651E-10-4.83968269E-14 2
5.86748176E+04-4.12260115E+01 1.77626967E+00 3.57073993E-02-1.00289131E-06 3
-3.05265417E-08 1.66127632E-11 6.22557563E+04 2.04443084E+01 6.43110899E+04 4
118903-54-1
C6H3(NO2)2 1,3-DiNitro-5-yl Benzen Radical SIGMA=2 STATWT=2 IA=40.7663
3142.5(2),1670,1667,1636,1584.5,1450,1443,1401,1390,1370,1244,1152,1090(2),1007,
959.5,930,917,894.5,844,763.5,733,730.5,656,634,570,515,466,456,405,352,304,
190.4,161,158 REF=Burcat B3LYP/6-31G(d) HF298=72.2 kcal REF=NIST 94
{HF298=73.87 kcal REF=Pitz database Therm 2004} Max Lst Sq Error Cp @ 1300 K
0.56%
C6H3N2O4 1,3-Di T 4/13C 6.H 3.N 2.O 4.G 200.000 6000.000 B 167.09910 1
2.12769212E+01 1.96212364E-02-7.48367411E-06 1.25240727E-09-7.67524743E-14 2
2.71907611E+04-7.89563510E+01 3.33144139E+00 4.54140589E-02 2.58178663E-05 3
-7.58727661E-08 3.58995378E-11 3.32253515E+04 1.92773576E+01 3.63322433E+04 4
99-35-4
C6H3(NO2)3 1,3,5-Tri-Nitro-Benzene SYMNO = 6 STATWT = 1 IA = 111.42859
IB = 172.18627 IC = 252.862147 Ir(NO2)=5.96 ROSYM = 2 V(2) = 3.11 kcal
NU = 3071,3038,2993,1923,1913,1742,1720,1671,1594,1580,1431,1368,1321,1209,1183,
1121,1113,1018,1000,970,952,939,843,778,751,748,688,680,644,591,568,522,504,448,
393,350,335,323,294,256,251,147,129,87.5,66. REF =BURCAT, TAE Report # 824 1998
HF298=14.9 kcal REF=Pedley, Naylor & Kirby 1986 HF298(sol)=-8.9+/-3 kcal
REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.53%
TRI-NITRO BENZEN T 5/98C 6.H 3.N 3.O 6.G 200.000 6000.000 C 213.10644 1
2.87195273E+01 2.08056280E-02-8.03680268E-06 1.35348056E-09-8.32405765E-14 2
-3.92148064E+03-1.15710853E+02 2.18818193E+00 1.02515207E-01-1.05642628E-04 3
5.50716150E-08-1.13737832E-11 3.11892525E+03 1.95711122E+01 7.49792832E+03 4
88-89-1
C6H3N3O7 2,4,6-TriNitroPhenol (Picric Acid) SIGMA=2 STATWT=1 IA=149.7947
IB=160.5608 IC=307.1843 Ir(OH)=0.1336 ROSYM=1 V(3)=1212. cm-1 [Ir(NO2)=4.722
ROSYM=2 V(3)=260. cm-1]x3 Nu=3309,3271,3268,1699,1672,1655,1630,1613,1523,
1486,1436,1400,1389,1365,1336,1323.5,1199,1186,1101.5,978,970,956.934,840,837,
792.5,780,758,742.5(2),719.5,707,657,550,543,507,452,408,389,349,345,328,318,
203,189.5,155,127 REF=Burcat B3LYP/6-31G(d) HF298=-139.5 kJ REF=NIST 94 estim
HF298(sol)=-217.9 kJ REF=Finch & Smith Thermochim. Acta 69,(1983),375 Max Lst
Sq Error Cp @ 1300 K 0.53%.
C6H3N3O7 PicricaciT02/12C 6.H 3.N 3.O 7.G 200.000 6000.000 C 229.10404 1
2.84272797E+01 2.36093516E-02-9.05318812E-06 1.51546992E-09-9.27894906E-14 2
-2.86928354E+04-1.14671539E+02 2.61303637E+00 7.71088089E-02-1.51896149E-05 3
-4.85977839E-08 2.84716771E-11-2.07674251E+04 2.27789937E+01-1.67778979E+04 4
462-80-6
C6H4 o-BENZYNE SIGMA=2 STATWT=1 IA=11.9698 IB=14.7194 IC=267.6891
Nu=3220,3216,3194,3178,2026,1503,1487,1440,1329,1286,1173,1117,1088,1008,963,
914,871,844,755,623,596,438,406,396 HF298=110.21 kcal REF=Burcat G3B3 calc
{HF298=460.81+/-1.3 kJ REF=ATcT C 2011; HF298=106.6 kcal REF=Xu,Wang et al
6th Internat Conf Chem Kinet NIST 2005,p56; HF298=115. kcal REF=Pollack &
Hehre TETRAHEDRON LETT. 21,(1980),2483; HF298=105.1+/-3.2 kcal REF=Squires et
al JACS 113,(1991),7414; HF298=124. kcal REF=Bauer's estimate JCP 36,(1962),
1,2-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2
5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3
-6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4
100569-88-8
o-C6H4- o-Benzyne anion SIGMA=2 STATWT=2 IA=5.6185 IB=49.2492 IC=54.8677
Nu=3400,2963,2857,2753,1947,1731,1488,1364,1309,1122,1053,983.6,871.5,840,651,
599,538,471,387,313,219,216.5,162,96 REF=Burcat B3LYP/6-31g(d) HF298=400.5
+/-1.4 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K 0.49%.
o-C6H4- T 3/14C 6.H 4.E 1. 0.G 298.150 6000.000 B 76.09651 1
1.29088473E+01 1.36134721E-02-4.93630644E-06 8.01997862E-10-4.82273418E-14 2
4.29553454E+04-3.86777991E+01 2.55791942E+00 4.59513254E-02-4.56158751E-05 3
2.55933658E-08-6.14695204E-12 4.57191058E+04 1.40867005E+01 4.81688037E+04 4
1828-89-3
m-C6H4 1,3-Benzyne SIGMA=2 STATWT=1 IA=9.5976 IB=16.6885 IC=26.2861
Nu=3234,3230,3183,3178,1856,1585,1436,1407,1315,1173,1095,1087,1084,981,914,829,
818,806,765,618,586,570,403,317 HF298=125.165 kcal REF=Burcat G3B3 calc.
{HF298=122.0 kcal REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56;
HF298=121.9+/-3.1 kcal REF=Squires et al JACS 113,(1991),7414} Max Lst Sq.
Error Cp @ 200 K 0.78%
1,3-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.10822567E+01 1.52050006E-02-5.50413279E-06 8.93543569E-10-5.37122075E-14 2
5.78788327E+04-3.59993464E+01 1.90321135E-01 2.91815358E-02 2.38253207E-05 3
-5.98452144E-08 2.82709926E-11 6.15257646E+04 2.37632933E+01 6.29851140E+04 4
3355-34-8
p-C6H4 1,4-Benzyne SIGMA=4 STATWT=1 IA=12.7346 IB=14.5334 IC=27.2680
Nu=3245,3244,3229,3225,1720,1492,1329,1253,1179,1109,1091,953,897,856,825,739,
722,707,556,494,480,458,292 HF298=137.25 kcal REF=Burcat G3B3 calc
{HF298=137.3 kcal REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56;
HF298=137.8+/-2.9 kcal REF=Squires et al JACS 113,(1991),7414} Max Lst Sq.
Error Cp @ 200 K 0.62%.
1,4-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.18961684E+01 1.43787478E-02-5.18375433E-06 8.39304747E-10-5.03613102E-14 2
6.37981144E+04-4.05006008E+01-5.78996617E-01 3.95315415E-02-1.83312631E-06 3
-3.45973149E-08 1.93580017E-11 6.75574889E+04 2.58067944E+01 6.90664874E+04 4
16668-68-1
C6H4 trans-1,5-HEXADIYNE-3-ENE SIGMA=2 STATWT=1 IA=1.7718 IB=58.0179
IC=59.7897 Nu=3494(2),3181,3174,2229,2206,1662,1333,1307,1055,1041,977,865,
635(2),587,579,547,529,520,381,255,132,125 HF298=523.1 kj HF0=527.03 kJ
REF=Burcat G3B3 calc {HF298=125.8 KCAL REF=NIST 91; HF298=129.5 kcal REF=Xu,
Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56; HF298=128.6 kcal
REF=Roth et al Chem. Ber. 124(1991),2499} Max Lst Sq Error Cp @ 6000 K 0.44%
C6H4 1,5- trans A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.22328906E+01 1.36328237E-02-4.80871703E-06 7.66968774E-10-4.55328106E-14 2
5.80208413E+04-3.69903232E+01 2.21633052E-01 5.81529280E-02-7.13934059E-05 3
4.76725943E-08-1.28753162E-11 6.08064933E+04 2.23249817E+01 6.29146636E+04 4
16668-67-0
C6H4 cis-1,5-HEXADIYNE-3-ENE (Z) SIGMA=2 STATWT=1 IA=11.5068 IB=34.0212
IC=45.5280 Nu=3495(2),3185,3169,2228,2209,1650,1437,1258,1049,963,900,782,744,
631,627,618,592,567,449,381,263,236,108 HF298=524.22 kJ HF0=528.6 kJ REF=Burcat
G3B3 calc {HF298=123 KCAL REF=NIST 91; HF298=129.49 kcal REF=Roth et al Chem.
Ber, 124,(1991),2499} Max Lst Sq Error Cp @ 6000 K 0.42%.
1,5-C6H4 1,5 cis A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2
5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3
5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4
121058-10-4
C6H4 HexaPentaene H2C=C=C=C=C=CH2 SIGMA=4 STATWT=1 IA=0.5752 IB=67.7896
IC=68.3649 Nu=3212(2),3140(2),2222,2126,1724,1496,1454,1203,1032.5(2),863.5(2),
667,650,643,592,558,373,294,273,117,114 HF298=568.26 kJ HF0=572.16 kJ
REF=Burcat G3B3 Calc. {HF298=129.37 kcal REF=THERM, Bozzelli @ Ritter} Max
C6H4 PENTAENE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.15160949E+01 1.45816929E-02-5.21944977E-06 8.40605048E-10-5.02392470E-14 2
6.35897979E+04-3.41128898E+01 1.72575865E+00 4.58663914E-02-4.46314139E-05 3
2.38247581E-08-5.11679045E-12 6.61423782E+04 1.55428939E+01 6.83458811E+04 4
121076-12-8
C6H4 Hexa-1,2,3-triene-5-yne H2C=C=C=CH-CCH SIGMA=1 STATWT=1 IA=4.3607
IB=55.1036 IC=59.4643 Nu=3495,3225,3150,3134,2232,2191,1687,1474,1333,1064,
1045,888,874,855,628.5(2),578,564,553,379,327,271,223,99.5 HF298=559.71 kJ
HF0=563.79 kJ REF=Burcat G3B3 calc. {HF298=327.9 KJ REF=THERM approximation}
1,2,3-Hexatriene A03/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1
1.19575424E+01 1.40266572E-02-4.98340919E-06 7.98638006E-10-4.75692474E-14 2
6.24778222E+04-3.45944009E+01 6.27067962E-01 5.48105471E-02-6.45567865E-05 3
4.20781203E-08-1.12070896E-11 6.51861777E+04 2.17065953E+01 6.73168030E+04 4
3474-42-8
C6H4Cl o-CHLOROPHENYL RADICAL SIGMA=1 STATWT=2 IA=13.899634 IB=53.9800
IC=67.879698 Nu=3034,3026,3017,3005,1478,1458,1393,1370,1244,1172,1111,1055,
1031,955,914,911,874,788,693,663,620,579,436,391,377,273,166 T0=36470 cm-1
HF298=72.46+/-6.9 kcal REF=Melius Database A72N Max Lst Sq Error Cp @
200 K 0.57%.
C6H4CL ortho S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1
1.44384386E+01 1.52000987E-02-5.57438606E-06 9.12463189E-10-5.51404855E-14 2
3.02001028E+04-4.99704496E+01 1.61880112E-01 4.30726825E-02 4.84191280E-07 3
-4.13968410E-08 2.25995610E-11 3.45672294E+04 2.61860763E+01 3.64630796E+04 4
3474-40-6
C6H4Cl m-CHLOROPHENYL RADICAL SIGMA=1 STATWT=2 IA=13.85346 IB=52.96167
IC=66.815131 Nu=3037,3036,3025,3009,1481,1437,1407,1335,1245,1207,1109,1040,
1008,954,922,907,825,791,713,660,599,576,441,391,376,285,172 T0=33990 cm-1
HF298=70.99+/-6.7 kcal REF=Melius Database A72O Max Lst Sq Error Cp @
200 K 0.57%.
C6H4CL meta S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1
1.45027534E+01 1.51288383E-02-5.54539620E-06 9.07354105E-10-5.48075943E-14 2
2.94485822E+04-5.03741566E+01-4.60582399E-02 4.47703825E-02-3.43359616E-06 3
-3.76582691E-08 2.13062831E-11 3.38418761E+04 2.69429649E+01 3.57233511E+04 4
2396-00-1
C6H4Cl p-CHLOROPHENYL RADICAL SIGMA=2 STATWT=2 IA=15.06576 IB=51.0399
IC=66.10564 Nu=3036(2),3018,3017,1461,1459,1412,1312,1247,1214,1104,1035,
1022,970,[900],887,873,749,735,653,616,577,427,394,361,285,[175] T0=18425,
34920 cm-1 HF298=71.43+/-6.7 kcal REF=Melius Database A72M; [] Jacox
C6H4CL para S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1
1.44772310E+01 1.51913741E-02-5.59219624E-06 9.20192422E-10-5.57428868E-14 2
2.96797652E+04-5.01940297E+01 4.13120770E-02 4.42723819E-02-2.32486285E-06 3
-3.87394504E-08 2.16914777E-11 3.40515357E+04 2.65941669E+01 3.59447664E+04 4
63125-12-2
C6H4ClO o-Chloro-Phenoxy Radical STATWT=2 SIGMA=1 IA=27.3743 IB=54.7022
IC=82.0765 Nu=3227,3222,3210,3197,1603,1556,1502,1441,1422,1313,1247,1177,
1142,1050,1035,986,948,864,846,783,705,657,559,527,504,426,379,246,243,131.5
HF298=32.895 kJ REF=Burcat G3B3 calc (HF298=30.60 kJ HF0=43.48 kJ
REF=R. Janoschek J. Mol.Struct 661-2,(2003),635} Max Lst Sq Error Cp @ 1300 K
0.50%
o-C6H4ClO Radica T 9/07C 6.H 4.CL 1.O 1.G 200.000 6000.000 B 127.54806 1
1.53869277E+01 1.69350046E-02-6.18030211E-06 1.00884056E-09-6.08771561E-14 2
-2.77545771E+03-5.43097126E+01 9.59695623E-01 4.20021843E-02 8.66273704E-06 3
-4.99174832E-08 2.53824599E-11 1.81341837E+03 2.34759838E+01 3.95628943E+03 4
N/A
C6H4ClO 2,5-CYCLOHEXADIENE-2-CHLORO-1-ONE-4-yl. This radical does not exist as
a separate specie since it is in resonance with o-Chloro-Phenoxy Radical and
therefore the values of the later are the same as this radical.
591755-79-2
C6H4ClO 2,4-CYCLOHEXADIENE-6-CHLORO-1-ONE-2-yl STATWT=2 SIMNO=1 IA=33.8249
IB=49.29192 IC=72.7614 NU=3216,3198,3177,3118,1771,1706,1612,1416,1322,
1308,1213,1205,1107,1012,988,974,928,899,802,765,729,607,753,510,443,422,322,
206,176,47 HF298=225.91 kJ HF0=237.50 REF= R. Janoschek J. Mol.Struct
661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.50%.
C6H4ClO Radical T06/03C 6.H 4.CL 1.O 1.G 200.000 6000.000 B 127.54806 1
1.53946748E+01 1.69393034E-02-6.18312270E-06 1.00932824E-09-6.09043545E-14 2
2.05053855E+04-5.24329138E+01 1.65158004E+00 4.13983180E-02 5.69311208E-06 3
-4.47238205E-08 2.30800897E-11 2.48653163E+04 2.15630236E+01 2.71705729E+04 4
95-50-1
C6H4Cl2 o-Dichlorobenzene SIGMA=1 STATWT=1 IA=44.4842 IB=59.1690 IC=103.6533
Nu=3229,3225,3213,3200,1636,1627,1505,1477,1330,1288,1196,1159,1150,1066,1040,
986,949,869,766,748,704,672,522,479,450,430,339,236,201.5,137.8 HF298=28.46 kJ
HF0=40.97 kJ REF=Burcat G3B3 {HF298=30.2+/-2 kJ REF=Pedley Naylor & Kirby
1986 HF298=29.95 kJ REF=Stull Westrum & Sinke 1969 HF298=33.0 kJ experiment.
REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=26.5 kJ G3X atomiz to
30.0 kJ G3X isod REF=Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error Cp
@ 1300 K 0.49%
C6H4Cl2 o-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1
1.55735676E+01 1.67342352E-02-6.09969381E-06 9.94881805E-10-6.00012362E-14 2
-3.31190676E+03-5.48385589E+01 1.26044670E+00 4.32013913E-02 3.15096017E-06 3
-4.31886314E-08 2.27188228E-11 1.17419829E+03 2.19736265E+01 3.42338298E+03 4
541-73-1
C6H4Cl2 m-Dichlorobenzene SIGMA=2 STATWT=1 IA=29.8931 IB=98.6890 IC=128.5822
Nu=3246,3234,3231,3204,1632,1631,1509,1457,1347,1305,1199,1139.5,1109,1103,1012,
978,902,882,786.9,786.6,683,675,540,445,431,398.7,369,205,197.5,168,5
HF298=22.66 kJ HF0=35.09 kJ REF=Burcat G3B3 {HF298=25.5+/-2 kJ REF=Pedley
Naylor & Kirby 1986 HF298=26.44 kJ REF=Stull Westrum & Sinke 1969 HF298=28.1
kJ experiment. REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=20.9
kJ G3X atomiz to 24.4 kJ G3X isod REF=Wang & Pilling JPC A 112,(2008),1832}
C6H4Cl2 m-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1
1.56284875E+01 1.66612052E-02-6.06792068E-06 9.89162331E-10-5.96345333E-14 2
-4.01679573E+03-5.56446110E+01 1.34400473E+00 4.31093217E-02 3.18990343E-06 3
-4.32651462E-08 2.27732161E-11 4.54694405E+02 2.09952952E+01 2.72491825E+03 4
106-46-7
C6H4Cl2 p-Dichlorobenzene SIGMA=4 STATWT=1 IA=14.4842 IB=127.0766 IC=141.9161
Nu=3234,3232,3221,3219,1635,1628,1523,1437,1329,1327,1208,1135,1111,1109,1026,
960,955,830,828,756,697,641,543,495,421,357,329,297,221,103.1 HF298=23.1 kJ
HF0=35.49 kJ REF=Burcat G3B3 {HF298=22.5+/-1.5 kJ REF=Pedley Naylor & Kirby
1986 HF298=23.0 kJ REF=Stull Westrum & Sinke 1969 HF298=24.6 kJ experiment.
REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=21.2 kJ G3X atomiz to
24.8 kJ G3X isod. REF=Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error
Cp @ 1300 K 0.49%
C6H4Cl2 p-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1
1.56102383E+01 1.66825121E-02-6.07673267E-06 9.90708114E-10-5.97321375E-14 2
-3.95782009E+03-5.62355474E+01 1.28623807E+00 4.35301026E-02 1.98096846E-06 3
-4.18589946E-08 2.22086792E-11 5.15227899E+02 2.05508309E+01 2.77876243E+03 4
120-83-2
C6H4CL2O cis(Z) 2,4-Dichloro-Phenol STATWT=1 SIGMA=1 IA=38.8226 IB=115.5712
IC=154.3938 Ir=0.14132 ROSYM=1 V(3)=1766.3 +/-70 cm-1 (TS calc) Nu=3701,
3238.5,3233,3219,1653,1632,1526,1454,1381,1332,1285,1226,1165.5,1114,1065,951,
875,864.5,832,728,695,658,560,515,448,413,398,380,341,282,199,173.8
HF0=-151.82 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635;
HF298=-156.3+/-1.9 kJ REF=DaSilva JCThermo 26,(1994),839} Max Lst Sq Error Cp
@ 1300 K 0.45%.
2,4-C6H4Cl2O cis T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1
1.86655182E+01 1.61135419E-02-5.85997481E-06 9.54792965E-10-5.75567835E-14 2
-2.67629586E+04-7.06574015E+01-6.26808805E-01 6.69309275E-02-4.37358123E-05 3
-1.39140791E-09 8.63942302E-12-2.14068910E+04 2.93376274E+01-1.90039774E+04 4
120-83-2
C6H4CL2O trans(E) 2,4-Dichloro-Phenol STATWT=1 SIGMA=1 IA=38.9554 IB=115.1809
IC=154.1634 Ir=0.13923 ROSYM=1 V(3)=731.+/-70. cm-1 (TS calc) Nu=3755,3239,
3230,3180,1652,1633,1538,1442,1369,1327,1298,1205,1168,1123,1077,925,886,
866,806,735,702,659,566,516,450,403,380,360,337,270.6,195,172.2 HF298=-145.4 kJ
HF0=-131.20 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.45%.
2,4-C6H4Cl2O transT 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1
1.80137926E+01 1.65922573E-02-6.00696030E-06 9.75704442E-10-5.86873641E-14 2
-2.49228999E+04-6.61396801E+01 1.46996801E-01 6.70772919E-02-5.41186297E-05 3
1.50692892E-08 1.34115845E-12-2.00647636E+04 2.58027499E+01-1.74872824E+04 4
29382-90-9
o-C6H4I 2-Iodobenzene-1yl Radical (2-Iodophenyl Radical) SIGMA=1 STATWT=2
IA=13.80067 IB=114.83418 IC=128.6348 Nu=3195,3185,3177,3165,1619,1573,1461,
1437,1321,1250,1181,1121,1072,1032,975,973,930,839,739,669,652,619,467,411,260,
201,144 T0=33360. REF=Burcat B3LYP/6-31G* calc HF298=427.186 kJ HF0=439.0 kJ
REF=Wang et al 6th Int. Conf Chem Kin. NIST 2005 p.56 {HF298=413.38 kJ
REF=NIST 94 HF298=411.1 kJ REF=Orlov Zaripov Lebedev Russ Chem Bul 47,(1998),
o-C6H4I A08/05C 6.H 4.I 1. 0.G 200.000 6000.000 B 203.00043 1
1.35035874E+01 1.58549160E-02-5.76920884E-06 9.39544809E-10-5.65700366E-14 2
4.54058274E+04-4.27139862E+01 2.03414502E+00 2.89038569E-02 2.97018989E-05 3
-6.71751371E-08 3.10075057E-11 4.93429522E+04 2.06684955E+01 5.13784216E+04 4
615-42-9
o-C6H4I2 1,2-Diiodobenzene SIGMA=1 STATWT=1 IA=103.2547 IB=163.1162
IC=266.37095 NU=3115,3065,2975,2335,1950,1911,1828,1794,1677,1571,1438,1326,
1254,1159,1087,1009,947,847,786,747,680,630,580,[436,320,315,207,191,101.6,96.3]
REF=IR Webbook 2005 + [B3LYP/6-311G*] HF298=248.95 kJ HF0=263.625 kJ REF=Wang
et al 6th Int. Conf Chem Kin. NIST 2005 p.56 {HF298=252.+/-5.9 kJ REF=Cox &
Pilcher Thermochim. Org and Organomet. Compds. Academic Press 1970.} Max Lst
Sq Error Cp @ 1300 K 0.62%.
o-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1
1.37138831E+01 1.88326408E-02-6.95336680E-06 1.14317842E-09-6.93053737E-14 2
2.38458232E+04-3.96814444E+01 3.81101190E+00 3.44177711E-02 6.56146547E-07 3
-2.35164054E-08 1.12985060E-11 2.73109585E+04 1.47131881E+01 2.99416322E+04 4
626-00-6
m-C6H4I2 1,3-Diiodobenzene SIGMA=2 STATWT=1 IA=45.30 IB=403.7569
IC=449.1559 Nu=3218,3212,3207,3178,1601,1599,1491,1432,1339,1293,1204,1123,
1101,1060,1004,975,903,886,776,703,682,652,496,429,320,275,234,169,125.8,95.8
REF=B3LYP/6-311G* calc HF298=243.5 kJ REF=NIST94 ***NIST94 gives the same
value for m- & p- isomers *** Max Lst Sq Error Cp @ 1300 K 0.47%.
m-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1
1.60908067E+01 1.62362626E-02-5.91117203E-06 9.63342746E-10-5.80651596E-14 2
2.24832562E+04-5.30465845E+01 3.46942264E+00 3.48832342E-02 1.81905849E-05 3
-5.63874729E-08 2.71654060E-11 2.66402451E+04 1.57520683E+01 2.92872099E+04 4
624-38-4
p-C6H4I2 1,4-Diiodobenzene SIGMA=4 STATWT=1 IA=13.80067 IB=114.83418
IC=128.6348 Nu=3086,2790,2557,2364,1893,1768,1620,1472,1382,[1332],1211,[1217,
1133],1109,1069,995,950,[950,825],802,[692,637,472],456,[365,283,236,157,130,
58.] REF=IR Webbook + [B3LYP/6-311G*] HF298=242.7 kJ REF=Liebman JPCRD Suppl.
1988 {HF298=243.5 kJ REF=NIST 94 ***NIST94 gives the same value for m- &
p-isomers *** ; HF298=276.9 kJ REF=PM3} Max Lst Sq Error Cp @ 1300 K 0.60%
p-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1
1.52787357E+01 1.76683769E-02-6.59041284E-06 1.09072046E-09-6.64257232E-14 2
2.24710423E+04-5.12934236E+01 4.13755327E+00 2.89111692E-02 2.65768114E-05 3
-5.79087837E-08 2.56642444E-11 2.65388293E+04 1.10745679E+01 2.91899342E+04 4
3522-58-5
C6H4NO2 m-NitroPhenyl radical SIGMA=1 STATWT=2 IA=20.1906 IB=64.5648
IC=84.7554 Ir(NO2)=5.96 ROSYM=2 V(3)=280 cm-1 Nu=3255,3240,3212,3197,1662,
1638,1587,1482,1451,1396,1357,1288,1184,1118,1098,1057,1002,991,935,888,859,800,
733,685,652,618,527,457,418,395,260,170 REF=Burcat B3LYP/6-31G(d) HF298=75.9
kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.61%.
C6H4NO2 m-nitrob T 7/14C 6.H 4.N 1.O 2.G 200.000 6000.000 B 122.10150 1
1.59880674E+01 1.88589906E-02-7.00017460E-06 1.15333285E-09-6.99871122E-14 2
3.09832897E+04-5.65894527E+01 1.85806389E+00 3.31046379E-02 4.12549387E-05 3
-8.63857217E-08 3.90983103E-11 3.59565359E+04 2.20315600E+01 3.81941449E+04 4
99-65-0
C6H4N2O4 m-DiNitroBenzene C6H4(NO2)2 SIGMA=2 STATWT=1 IA=43.0372
3256(2),3221,1686,1669,1633,1629,1513,1481,1406,1395,1387.5,1303,1192,1167,1112,
1090,1022,1011,973,965.5,921,848,835.5,772,738,725,670,666,570.5,516,480.5,439,
408.5,353,304,196,162.5,156 REF=Burcat B3LYP/6-31G(d) HF298=12.4 kcal
REF=NIST 94 & Pitz THERM 2004 {HF298=14.0 kcal REF=Ferro et al JCT 8,(1976),
1137} HF298(solid)=-27+/-0.4 kJ REF=Lebedeva et al Russ JPC transl 45,(1971),
C6H4N2O4 1,3-DNB T 4/13C 6.H 4.N 2.O 4.G 200.000 6000.000 B 168.10704 1
2.11184640E+01 2.22428015E-02-8.38197293E-06 1.39276378E-09-8.49617001E-14 2
-3.05766514E+03-8.10569538E+01 3.50553098E+00 4.13622639E-02 4.54256379E-05 3
-9.87365532E-08 4.47302151E-11 3.12896032E+03 1.67582544E+01 6.23988666E+03 4
1516-60-5
C6H4N4O2 4-NitroPhenyl Azide O2N-C6H4-N3 SIGMA=1 STATWT=1 IA=24.4370
IB=194.4254 IC=218.81986 Ir(NO2)=4.722026 ROSYM=2 (V3=1088 cm-1 from Melius
C6H5-NO2) Ir=(N3)=7.29329 ROSYM=2 V3=1750. cm-1 estim. NU=3042(2),3012,3009,
2408,1869,1784,1754,1596,1578,1547,1428,1346,1291,1247,1199,1188,1167,1162,1015,
988,947,894,846,798,777,676,643,638,550,531,489,424,378,353,334,278,232,114,111
REF=Burcat PM3 MOPAC 2000 calc. HF298=389.7+/-5.2 kJ (HF298(s)=308.7+/-4.3)
REF=Finch, Gardner, Head, Xiaoping Thermochim. Acta 298,(1997),191-4. HF0=410.7
kJ {HF298=383.6 kJ REF=PM3 MOPAC 2000} Max Lst Sq Error Cp @ 1300 K 0.56%.
C6H4N4O2 4-Nitro A12/04C 6.H 4.N 4.O 2.G 200.000 6000.000 B 164.12172 1
2.18951683E+01 2.16718761E-02-8.19157895E-06 1.36294486E-09-8.31998956E-14 2
3.75490205E+04-8.46634576E+01 2.14105578E+00 6.48319303E-02-2.22920220E-05 3
-2.47066996E-08 1.66809458E-11 4.35878355E+04 2.01821296E+01 4.68698697E+04 4
106-51-4
C6H4O2 1,4 BENZOQUINONE O=C6H4=O SIGMA=4 IA=16.0304 IB=50.4035 IC=66.8854
NU*=3222,3219,3203(),1757.6(2),1693,1659,1406,1396,1328,1241,1176,1090,1020,
1017,951,908,798,777,764,756,602,517,454.5(2),412,340,242,99.02 HF298=-121.478
+/-8. kJ REF=Burcat G3B3 {HF298=-122.9 kJ REF=PEDLEY & NYLOR 1970} Max Lst
Sq Error Cp @ 1300 K 0.54%
C6H4O2 O=C6H4=O T11/10C 6.H 4.O 2. 0.G 200.000 6000.000 B 108.09476 1
1.42767207E+01 1.79604886E-02-6.55668628E-06 1.07039909E-09-6.45932422E-14 2
-2.10005333E+04-5.10532547E+01 8.56752829E-01 4.15770864E-02 4.09303995E-06 3
-4.07329483E-08 2.08923980E-11-1.66793345E+04 2.14023399E+01-1.46103927E+04 4
193197-13-6
C6H5 CHAIN HEXA-1,3-DIEN-5-YN-1-YL RADICAL STATWT=2 SIGMA=1 IA=8.1859
IB=41.3764 IC=49.5623 NU=131,139,284,304,412,503,570,636,687,704,790,860,922,
949,988.5,1119,1255,1283,1432,1626,1656,2212,3136,3168,3193,3252,3495 REF=Burcat
B3LYP/6-31G(d) HF298=140.5 kcal REF=NIST 94 {HF298=116.8 kcal REF=DEWAR,
GARDINER, FRENKLACH & OREF JACS 109 (1987) 4456 MINDO/3} Max Lst Sq Error Cp @
6000 K 0.46%.
C6H5 CHAIN T02/13C 6.H 5. 0. 0.G 200.000 6000.000 C 77.10390 1
1.25741716E+01 1.60798796E-02-5.70684823E-06 9.14012701E-10-5.44207670E-14 2
6.53917402E+04-3.82122725E+01 1.10254888E+00 4.70813200E-02-3.00988607E-05 3
4.69225911E-10 5.25256079E-12 6.85431139E+04 2.10469724E+01 7.07019415E+04 4
2396-01-2 [F&W notation A1-]

C6H5 PHENYL RAD. SIGMA=2 STATWT=2 IA=13.3874 IB=14.9862 IC=28.3737 NU=3085,
3073,3071,3060,3052,1593,1499,1441,1433,1344,1226,[1140],1086,1080,1067,1027,
1011,976,971,[948],878,707,656,[645],605,586,416 REF=NIST Webbook 2002 (JACOX)
[] scaled calculated G3(MP2)/B3LYP vib. See IUPAC Radical DataSheets
HF298=337.3+/-0.6 kJ REF=ATcT B {HF298=339.7+/-2. kJ REF=Davico et al JACS
(1995) 117,2590; HF298=336.7 kJ REF=Marochkin & Dorofeeva Comp. & Theor. Chem
991,(2012),181} Max Lst Sq ERROR Cp @ 200 K **1.27 %*** @ 6000 K 0.58%.
C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10390 1
1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2
3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3
-1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4
17333-73-2
C6H5+ Phenyl Cation SIGMA=2 STATWT=1 IA=12.4105 IB=15.5320 IC=27.9426
Nu=3264,3260,3241,3205(2),1805,1500,1498.5,1363.5,1302,1196,1149,1118,1086.5,
1010,984,980,936,895,851,698,657,528,457,419,389,372 REF=Burcat G3B3
HF298=1143.+/-1.0 kJ REF=ATcT B {HF298=1144.6+/-8. kcal REF=Burcat G3B3
C6H5+ phenyl cat T07/10C 6.H 5.E -1. 0.G 298.150 6000.000 B 77.10335 1
1.15692134E+01 1.72456015E-02-6.19164348E-06 9.99618117E-10-5.98575507E-14 2
1.32117254E+05-3.87632521E+01-3.37018259E+00 5.88389707E-02-4.54626268E-05 3
1.28151535E-08 7.41617261E-13 1.36236114E+05 3.83376816E+01 1.37470518E+05 4
17333-73-2
C6H5+ Phenylium triplet SIGMA=2 STATWT=3 IA=12.4105 IB=15.5320 IC=27.9426
Nu=3264,3260,3241,3205(2),1805,1500,1498.5,1363.5,1302,1196,1149,1118,1086.5,
1010,984,980,936,895,851,698,657,528,457,419,389,372 REF=Burcat G3B3
HF298=1245.87+/-3.18 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K
0.56%
C6H5+ triplet H T 7/15C 6.H 5.E -1. 0.G 298.150 6000.000 C 77.10335 1
1.15692129E+01 1.72456023E-02-6.19164385E-06 9.99618187E-10-5.98575554E-14 2
1.44489601E+05-3.76646367E+01-3.37018259E+00 5.88389707E-02-4.54626269E-05 3
1.28151535E-08 7.41617239E-13 1.48608461E+05 3.94362939E+01 1.49842865E+05 4
30922-78-2
C6H5- Phenyl Anion SIGMA=2 STATWT=1 IA=14.3061 IB=14.5748 IC=28.8809
Nu=3122,3054,3049,2964,2962,1589.5(2),1472,1446,1355,1265,1207,1164,1065,1049,
1009,965,959,942,863,846,728,686,636,598,408,345 REF=Burcat G3B3 HF298=225.8
+/-0.5 kJ REF=ATcT B {HF298=222.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.66%.
C6H5- phenyl ani T07/10C 6.H 5.E 1. 0.G 298.150 6000.000 B 77.10445 1
1.08634348E+01 1.83497433E-02-6.69819699E-06 1.09316457E-09-6.59443297E-14 2
2.18149854E+04-3.60130119E+01-3.80164800E+00 5.38073593E-02-2.96127100E-05 3
-2.88027724E-09 6.02947728E-12 2.61637074E+04 4.10900569E+01 2.71573430E+04 4
304524-27-6
C6H5 6- FULVENYL RADICAL (5-METHYLENYL-Cy-1,3-PENTADIENE-6-YL) SIGMA=2
STATWT=2 IA=10.0654 IB=20.9480 IC=31.0134 NU=3264,3260,3257,3235,3222,1669,
1631,1544,1399,1320,1178,1119,1115,1014,938,924,908,858,803,789,740,697,678,631,
517,329,208 HF298=111,691 kcal REF=Burcat G3B3 calc {HF298=206 kcal
REF=THERM approx} Max Lst Sq Error Cp @ 200 K 0.89%.
C6H5 FULVENYL RA A03/05C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10390 1
1.18218485E+01 1.69728200E-02-6.08273807E-06 9.80872464E-10-5.86876305E-14 2
5.07444189E+04-3.91774906E+01 4.38207659E-02 3.20479966E-02 2.74260552E-05 3
-6.83854398E-08 3.25016824E-11 5.46447646E+04 2.53346807E+01 5.62047726E+04 4
97937-92-3 ??
C6H5 FULVENYL RADICAL METHYLENE-CYCLOPENTA-2,4-DIENE-2-YL -C(=CH2)C*=CHCH=CH-
SIGMA=1 STATWT=2 IA=9.09378 IB=22.7103 IC=31.8041 NU=3059,3057,3043,3028,
2979,1509,1405,1367,1321,1230,1182,1139,997,952,911,870,853,826,746,734,691,654,
590,580,461,330,200.5 HF298=117.2 +/- 12.3 kcal REF=C.Melius Database BACMP4
#2538 A72B Max Lst Sq Error Cp @ 200 K 0.79%
C6H5 FULVENYL M T05/97C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10570 1
1.29807636E+01 1.62661044E-02-5.90215593E-06 9.59452737E-10-5.77215384E-14 2
5.31703711E+04-4.45338857E+01-8.96711182E-01 4.31740526E-02 2.41329970E-06 3
-4.48391263E-08 2.43949284E-11 5.73811680E+04 2.94156683E+01 5.89769932E+04 4
108-86-1
C6H5Br BROMOBENZENE SIGMA=2 STATWT=1 IA=14.8144 IB=85.3527 IC=100.1671
Nu=3226,3225,3211,3199,3190,1643,1638,1524,1491,1353,1337,1209,1193,1106,1091,
1045,1012,1002,974,929,853,761,707,678,628,476,420,314,253,173 HF298=104.9
+/-1.3 kJ REF=ATcT B {HF298=24.20 kcal REF=Burcat G3B3; HF298=25.10 kcal
REF=Stull Westrum & Sinke 1969; HF298=25.2 kcal REF=NIST94; HF298=24.9+/-0.7
kcal REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.63%
C6H5Br Bromobenz T 7/10C 6.H 5.BR 1. 0.G 200.000 6000.000 B 157.00790 1
1.31606607E+01 1.87039652E-02-6.76469039E-06 1.09752388E-09-6.59460800E-14 2
6.51429676E+03-4.44241107E+01 1.69850828E+00 2.66645058E-02 4.57510522E-05 3
-8.64968662E-08 3.85143133E-11 1.06734771E+04 2.00882869E+01 1.26164981E+04 4
55450-33-4
C6H5Br+ Bromobenzen Cation SIGMA=2 STATWT=2 IA=15.4713 IB=82.0629 IC=97.5341
Nu=3246(2),3237,3233,3225,1641,1535,1475.5,1430,1396,1305,1225,1169,1113,1070,
1032,1014,1011,996,973,820,787,686,620,547,410,365.5,333.5,260,140 REF=Burcat
G3B3 HF298=979.957+/-1.22 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K .56%
C6H5Br+ Cation T 9/11C 6.H 5.BR 1.E -1.G 298.150 6000.000 B 157.00735 1
1.33846111E+01 1.84441165E-02-6.65750023E-06 1.07875747E-09-6.47625828E-14 2
1.11761397E+05-4.43642325E+01-1.75455196E+00 5.54592328E-02-3.05736452E-05 3
-3.64812386E-09 6.70231039E-12 1.16193356E+05 3.50402157E+01 1.17861065E+05 4
95-56-7
C6H5BrO 2-Bromophenol-cis 2-C6H4BrOH (Z) SIGMA=1 STATWT=1 IA=29.0367
IB=85.7770 IC=114.8138 IR=0.14214 V(3)=1818.7 cm-1 calc ROSYM=1 Nu=218,263,
295,444,457,479,553,558,665,726,767,846,869,948,973,1033,1065,1146,1190,1237,
1296,1346,1394,1508,1528,1640,1654,3196,3210,3220,3225,3658 HF298=-20.04 kcal
REF=Burcat G3B3 calc {HF298=-15.25+/-4. kcal REF=Thergas} Max Lst Sq Error
Cp @ 1300 K 0.48%
o-C6H5BrO cis(Z) T 1/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 C 173.00730 1
1.62069583E+01 1.81736207E-02-6.56882817E-06 1.06573198E-09-6.40485593E-14 2
-1.72227889E+04-5.88572122E+01-5.60438896E-01 5.15780524E-02-2.65589293E-06 3
-4.37455679E-08 2.41972816E-11-1.21113603E+04 3.04787324E+01-1.00844620E+04 4
95-56-7
C6H5BrO 2-Bromophenol-trans 2-C6H4BrOH (E) SIGMA=1 STATWT=1 IA=29.1403
IB=85.6631 IC=114.8034 IR=0.14098 V(3)=703. cm-1 calc ROSYM=1 Nu=201,262,
301,357,455,473,558,559,669,736,764,844,854,943,979,1047,1074,1144,1193,1207,
1310,1337,1375,1494,1544,1639,1656,3168,3199,3212,3225,3751 HF298=-16.78 kcal
o-C6H5BrO trans T 2/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 C 173.00730 1
1.55477584E+01 1.86288830E-02-6.70053766E-06 1.08344933E-09-6.49579575E-14 2
-1.52449204E+04-5.41638204E+01 4.33233846E-01 5.07093071E-02-1.12062338E-05 3
-2.88661313E-08 1.74244192E-11-1.06791895E+04 2.60268896E+01-8.44397565E+03 4
108-90-7
C6H5Cl CHLOROBENZENE SIGMA=2 STATWT=1 IA=14.7989 IB=53.9206 IC=68.7196
Nu=3226,3224,3212,3199,3190,1645,1643,1527,1493,1356,1335,1208,1193,1107,1106,
1050,1015,995,966,914,844,756,710,698,628,480,410,415,298,190 HF298=52.29 kJ
HF0=67.45 kJ REF=Burcat G3B3 calc (HF298=52.2+/-0.6 kJ REF=ATcT B:
HF298=12.39 kcal. REF=Stull,Westrum & Sinke 1969 HF298=53.14 kJ REF=NIST 94;
HF298=54.4 kJ REF=Platanov & Simulin Russ JPC 59,(1985),179} Max Lst Sq Error
Cp @ 200 K 0.71%
C6H5Cl chloroben T 1/06C 6.H 5.CL 1. 0.G 200.000 6000.000 B 112.55660 1
1.30901399E+01 1.87767416E-02-6.79334385E-06 1.10243437E-09-6.62523384E-14 2
1.88362608E+02-4.54546468E+01 9.77172249E-01 3.00024214E-02 3.92995950E-05 3
-8.07708061E-08 3.66013371E-11 4.45896961E+03 2.20708028E+01 6.28869867E+03 4
55450-32-3
C6H5CL+ ChloroBenzen cation SIGMA=2 STATWT=2 IA=15.5357 IB=51.9478
IC=67.4835 Nu=3245.5(2),3237,3234,3226,1655,1538,1472,1425,1396.5,1296,1226,
1162,1122,1109,1023.5,1007,1005,992.5,963,804,781,722,607,534,427,405,359,306,
150 REF=Burcat B3LYP/6-311G* HF298=934.796+/-0.6 kJ REF=ATcT C 2011 Max Lst
Sq Error Cp @ 1300 K 0.56%.
C6H5CL+ Chlorobe T 9/11C 6.H 5.CL 1.E -1.G 298.150 6000.000 B 112.55605 1
1.33336383E+01 1.84960439E-02-6.67781479E-06 1.08222649E-09-6.49784718E-14 2
1.06330815E+05-4.53856530E+01-2.24825312E+00 5.76240085E-02-3.45297933E-05 3
-3.19483303E-10 5.64263661E-12 1.10841621E+05 3.60885972E+01 1.12429476E+05 4
95-57-8
C6H5ClO (Z) o-CHLOROPHENOL 2-ClC6H4OH SIGMA=1 STATWT=1 IA=28.3481 IB=54.8559
IC=83.1977 Ir=0.14166 ROSYM=1 V(3)=1766.3 cm-1 Nu=3700,3225,3220,3210,3196,
1657,1643,1531,1508,1389,1344,1293,1228,1190,1150,1069,1048,975.5,936,859.847,
763,708,686,564,550,496,448,411,376,266,256 HF298=-130.94 kJ HF0=-113.25 kJ
REF=Burcat G3B3 calc {HF298=-138.34 kJ REF=Janoshek J. Mol. Struct.661-2,(2003)
,635 Max Lst Sq Error Cp @ 1300 K 0.48%
o-C6H5ClO cis(Z) T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1
1.61735184E+01 1.81755630E-02-6.56338083E-06 1.06421495E-09-6.39319940E-14 2
-2.28772126E+04-5.98103172E+01-1.07354055E+00 5.44049418E-02-8.68621952E-06 3
-3.81399101E-08 2.22807120E-11-1.77051276E+04 3.16420669E+01-1.57486688E+04 4
95-57-8
C6H5ClO (E) o-CHLOROPHENOL 2-ClC6H4OH SIGMA=1 STATWT=1 IA=28.4362 IB=54.7001
IC=83.1364 Ir=0.1408 ROSYM=1 V(3)=731. cm-1 Nu=3753,3224,3212,3199,3170,
1658,1643,1547,1496,1376,1336,1308,1206,1192,1152,1078,1063,967,929,846.841,
758,714,693,567,555,495,451,381,361,265,240 HF298=-117.83 KJ HF0=-100.9 kJ
o-C6H5ClO Trans(E)T 1/06C 6.H 5.CL 1.O 1.G 200.000 6000.000 C 128.55600 1
1.55142470E+01 1.86637402E-02-6.71439018E-06 1.08584225E-09-6.51081447E-14 2
-2.09761374E+04-5.52695399E+01-3.18133700E-01 5.46138170E-02-1.91924405E-05 3
-2.15535590E-08 1.49346473E-11-1.62995458E+04 2.81821483E+01-1.41720910E+04 4
542813-69-4
C6H5CLO 2,4 Cyclohexadiene-6-chloro-1-one SIGMA=1 STATWT=1 IA=34.2897
IB=50.0466 IC=73.8397 NU=3224,3215,3199,3187,3123,1775,1712,1631,1456,1411,
1344,1261,1215.1202,1167,1034,1022,995,973,956,874,786,771,750,592,569,521,455,
452,344,204,183,50 HF298=-35.75 kJ HF0=-19.81 kJ REF=Janoschek G3MP2B3
J. Mol. Struct. 661-2,(2003),635 Max Lst Sq Error Cp @ 200 K & 6000 K 0.52%
C6H5ClO 2,4-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 B 128.55600 1
1.51795595E+01 1.96991331E-02-7.15108952E-06 1.16305239E-09-7.00008591E-14 2
-1.11242043E+04-5.30610437E+01 1.69565645E+00 3.78571909E-02 2.39639291E-05 3
-6.58152265E-08 3.11191047E-11-6.58425435E+03 2.08957084E+01-4.29971219E+03 4
542813-71-8
C6H5CLO 2,5-Cyclohexadiene-4-Chloro-1-one SIGMA=1 STATWT=1 IA=28.2675
IB=56.8559 IC=84.6176 NU=3214,3201,3180,3015,3002,1772,1713,1673,1461,1425,
1390,1368,1247,1210,1154,1043,1021,1020,971,912,847,830,816,649,636,535,528,397,
374,317,242,221,101 HF298=-55.87 kJ HF0=-39.79 kJ REF=Janoschek J. Mol.Struct
661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.54%.
C6H5ClO 2,5-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 B 128.55600 1
1.50103213E+01 1.99756951E-02-7.27896337E-06 1.18670757E-09-7.15400891E-14 2
-1.34849672E+04-5.27889463E+01 1.78698412E+00 3.92434580E-02 1.66121496E-05 3
-5.53241392E-08 2.65037680E-11-9.04656573E+03 1.95344336E+01-6.71957818E+03 4
462-06-6
C6H5F FLUOROBENZENE SIGMA=2 STATWT=1 IA=14.8146 IB=32.8058 IC=47.6204
Nu=3226,3224,3213,3199,3190,1661,1660,1547,1503,1363,1335,1279,1189,1187,1099,
1047,1021,985,960,901,833,829,765,694,628,525,512,426,405,242 HF298=-115.4+/-1.
kJ REF=ATcT B {HF298=-27.226 kcal HF0=-23.41 kcal REF=Burcat G3B3 calc.;
HF298=-27.86 kcal REF=Stull Westrum & Sinke 1969; HF298=-26.3 kcal REF=NIST 94
HF298=-27.7+/-0.3 kcal REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K
0.78%
C6H5F Fluorobenz T 7/10C 6.H 5.F 1. 0.G 200.000 6000.000 B 96.10230 1
1.27113749E+01 1.91510743E-02-6.93687408E-06 1.12660936E-09-6.77421543E-14 2
-1.99218784E+04-4.48965234E+01 2.62731851E-01 3.08485986E-02 3.97360876E-05 3
-8.20740862E-08 3.72111105E-11-1.55352480E+04 2.44755035E+01-1.38793507E+04 4
34468-25-2
C6H5F+ Fluorobenzen Cation SIGMA=2 STATWT=2 IA=15.6809 IB=31.7000 IC=47.381
Nu=3247(2),3239,3237,3228,1682,1546,1498,1413,1408,1373,1307,1199.5,1162,1090,
1016,1005.6,1000,977,952,812,796,785,607.7,524,513,411.6,404,359,189 REF=Burcat
G3B3 HF298=779.76+/-1. kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.58%
C6H5F+ Cation T 9/11C 6.H 5.F 1.E -1.G 298.150 6000.000 B 96.10175 1
1.29669658E+01 1.88494863E-02-6.81136107E-06 1.10451295E-09-6.63434249E-14 2
8.77590510E+04-4.47045172E+01-2.67218293E+00 5.78399808E-02-3.41712273E-05 3
-6.60485466E-10 5.70717544E-12 9.23094537E+04 3.71612867E+01 9.37830371E+04 4
591-50-4
C6H5I Iodobenzene SIGMA=2 STATWT=1 IA=14.73838 IB=114.05969 IC=128.7981
Nu=3145,3080(2),3019,2998,1628,1576,1533,1472,1442,1321,1260,1183,1092,1062,
1018,[1013],997,923,902,833,729,686,655,612,[458,411,256,220.6,149.4
REF=IR (Webbook 2005) [] B3LYP/6-311G* HF298=161.9+/-1.0 kJ REF=ATcT B
{HF298=165+/-6. kJ HF0=181.04 kJ REF=Cox & Pilcher 1970; HF298=39.0 kcal
REF=NIST 94 HF298=35.4 kcal REF=PM3} Max Lst Sq Error Cp @ 200 K 0.63%.
C6H5I Iodobenzen T 7/10C 6.H 5.I 1. 0.G 200.000 6000.000 B 204.00837 1
1.33736645E+01 1.87627447E-02-6.84193191E-06 1.11591315E-09-6.72888556E-14 2
1.33030078E+04-4.44152368E+01 1.93178979E+00 2.79645387E-02 4.02135174E-05 3
-7.91975312E-08 3.54307869E-11 1.74375817E+04 1.97895442E+01 1.94719833E+04 4
38406-85-8
C6H5I+ Iodobenzene Cation SIGMA=2 STATWT=2 IA=15.2995 IB=109.8461
IC=125.1457 Nu=3223,3220,3213.5,3208,3201,1611,1527,1477,1438,1380,1301,1224,
1177.5,1112,1035,1022.5,1015.5,1002,1000,959,817.5,760,670,620,569,408,365,280,
226,124 REF=Burcat B3LYP/6-311G* HF298=1013.62+/-1. kJ REF=ATcT C 2011
C6H5I+ Iodobenze T 97/1C 6.H 5.I 1.E -1.G 298.150 6000.000 B 204.00782 1
1.35194541E+01 1.83580316E-02-6.63399453E-06 1.07572617E-09-6.46117052E-14 2
1.15779203E+05-4.40305387E+01-1.55037840E+00 5.52578757E-02-3.06642340E-05 3
-3.34960081E-09 6.56094312E-12 1.20190414E+05 3.50021721E+01 1.21909770E+05 4
586-96-9
C6H5NO NITROSO-PHENYL or NITROSO-BENZENE SIGMA=1 STATWT=1 IA=16.0027
IB=51.1698 IC=67.1724 Ir=2.6829 ROSYM=2 V(3)=2257.3 cm-1 calcd. Nu=3228,
3219,3209,3202,3190,1664,1651,1599,1516,1499,1378,1345,1206,1193,1139,1104,1043,
1018,1014,993,962,870,836,780,695,682,625,475,449,422,258,250 HF298=198.07 kJ
HF0=215.59 kJ REF=Burcat G3B3 {HF298=198.6+/-1.4 kJ REF=ATcT B;
HF298=48.0 kcal REF=Choo, Golden & Benson, Int. J. Chem Kinet 7,(1975),713.}
Max Lst Sq Error Cp @ 200 K 0.65%; @ 1300 K 0.54%.
C6H5NO Nitrosobe T 2/06C 6.H 5.N 1.O 1.G 200.000 6000.000 B 107.11004 1
1.52437710E+01 1.94808510E-02-7.13914200E-06 1.16501325E-09-7.02443744E-14 2
1.67865880E+04-5.61775611E+01 1.68039494E+00 2.92539015E-02 5.20478105E-05 3
-9.72306912E-08 4.29288331E-11 2.17335652E+04 2.01971932E+01 2.38227802E+04 4
98-95-3
C6H5NO2 Nitro-Benzene SYMNO = 2 STATWT = 1 IA = 20.6002 IB = 63.9627
IC = 84.5628 Ir(NO2)= 5.96 ROSYM = 2 V(2) = 2.8 kcal/mole Nu= 3084,2935,
2888,2700,1966,1912,1797,1609,1541,1481,1353,1312,1245,1171,1103,1070,1020,
(1019,1004,999,977),928,(860),854,787,692,(674,665,599,510,436,409,388,254.49,
171.09) REF =NIST 97 Webbook & Melius Database 1988 R5M HF298=16.38 kcal
REF = Pedley Naylor & Kirby 1986 Max Lst Sq Error Cp @ 1300 K 61%.
NITRO-BENZENE T11/97C 6.H 5.N 1.O 2.G 200.000 6000.000 B 123.11124 1
1.71572651E+01 2.10600071E-02-7.92285643E-06 1.31641516E-09-8.03337816E-14 2
4.22627769E+02-6.59268666E+01 3.22564706E-01 4.78049433E-02 1.44052454E-05 3
-6.09010999E-08 2.98988437E-11 6.00070276E+03 2.56985144E+01 8.24268899E+03 4
98-98-6
C6H5NO2 Picolinic acid (2-Pyridyne carboxylic acid) SIGMA=1 STATWT=1
Ir(-COOH)=5.7259 ROSYM=2 V(3)=1400. cm-1 Nu=3692,3241,3217,3200,3178,1817,
1642,1632,1518,1484,1416,1337,1322,1236,1183,1146,1121,1071,1019,1014,988,932,
837,796,762,735,658,628.4(2),503,438,414,386,216 HF298=55.813+/-8. kJ
REF=Burcat G3B3 HF298(solid)=-343.8+/-1.8 kJ REF=Gubareva et al J Appl Chem
USSR 63,(1990),448 Max Lst Sq Error Cp @ 200 K 0.66%.
C6H5NO2 Picoli T 9/14C 6.H 5.N 1.O 2.G 200.000 6000.000 B 123.10944 1
1.64954964E+01 2.02948800E-02-7.43584361E-06 1.21496119E-09-7.33140037E-14 2
-3.55448088E+04-6.01338430E+01 1.36044746E+00 3.72282004E-02 4.05125004E-05 3
-9.00658190E-08 4.14608507E-11-3.03458393E+04 2.35512644E+01-2.80860318E+04 4
2122-46-5
C6H5O PHENOXY RADICAL SIGMA=2 STATWT=2 IA=15.2355 IB=30.2176 IC=45.4531
NU=3078,3076,3066,3051,3044,1531,1494,1432,1392,1369,1291,1231,1123,1049,
972,950,942,931,880,775,772,760,628,571,507,464,424,364,187 REF=IUPAC 2002
data HF298=61.56 kJ REF=Burcat G3B3 calc HF298=54+/-10 KJ REF=TSANG 1996
HF298=60.51 kJ REF=Janoshck & Rossi IJCK 34,(2002),560; HF298=47.7 kJ
REF=McMillen & Golden Ann Rev Phys Chem 33,(1982),493} MAX LST SQ ERROR Cp @
200 K 0.77 % .
C6H5O phenyox ra T11/10C 6.H 5.O 1. 0.G 200.000 6000.000 B 93.10330 1
1.39194640E+01 1.82692821E-02-6.66348032E-06 1.08703146E-09-6.55586708E-14 2
1.01826410E+03-5.03399303E+01-3.13089926E-01 3.91633523E-02 2.25817444E-05 3
-6.76854803E-08 3.28002121E-11 5.67534849E+03 2.71661147E+01 7.40392398E+03 4
650609-37-3
C6H5O 2,4-Cyclohexadiene-1-one-2-yl Radical cy)-CO-CH*-CH=CH-CH=CH-(-
SIGMA=1 STATWT=2 IA=15.1548 IB=31.8141 IC=46.4611 Nu=44,270,402,435,474,
555,576,699,749,879,925,939,958,981,1000,1112,1195,1203,1321,1331,1420,1435,
1606,1707,1761,3030,3058,3167,3180,3206 HF298=246.58 kJ HF0=260.42 kJ
REF= Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 200 &
1300 K 0.56%.
C6H5O 2,4-cyclo T06/03C 6.H 5.O 1. 0.G 200.000 6000.000 B 93.10330 1
1.29030189E+01 1.90770078E-02-6.93077391E-06 1.12768340E-09-6.78871785E-14 2
2.36556456E+04-4.19987250E+01 1.42119736E+00 3.09988829E-02 3.06365948E-05 3
-6.78383584E-08 3.08907323E-11 2.77038599E+04 2.18583542E+01 2.96565883E+04 4
914688-09-4 or 152442-47-2 or 152442-46-1

C6H5OO PEROXYPHENYL SIGMA=1 STATWT=2 IA=16.2286 IB=52.0347 IC=68.2632
Ir=1.06498 ROSYM=2 [V(3)=1172. cm-1 REF=Sebbar et al PCCP 4,(2002),3691]
NU=3256,3224,3215,3204,3194,1659,1641,1526,1508,1368,1350,1214,1193,1187,1142,
1104,1046,1018,997,974,927,848,811,771,693,629,620,497,448,430,267,238
HF298=33.85 kcal REF=Burcat G3B3 calc {HF298=39.59 kcal REF=C. Melius
Database AA3V} Max Lst Sq Error Cp @ 200 K 0.71%
C6H5OO peroxy rad T03/06C 6.H 5.O 2. 0.G 200.000 6000.000 B 109.10270 1
1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2
1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3
-7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4
71-43-2
BENZENE Liquid, REF=TRC 4/83 TABLES. HF298(L)=49.08 kJ {HF298=49.2+/-0.3 kJ
REF=ATcT B} Max lst sq Error Cp @ 440 K 0.03%
C6H6(L) P10/86C 6.H 6. 0. 0.L 278.680 500.000 C 78.11184 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.36157438E+01-5.99984368E-01 2.66582586E-03 3
-5.05955979E-06 3.63735942E-09-1.66678000E+03-2.43685622E+02 5.90293355E+03 4
71-43-2 [F&W notation A1]

C6H6 BENZENE SIGMA=12 IA=IB=14.8396 IC=29.6792 NU=3062,992,1326,673,3068,
1010,995,703,1310,1150,849(2),3048(2),1484(2),1038(2),3047(2),1596(2),1178(2),
606(2),975(2),410(2) DJ=3.934E-08 DJK=-6.90E-08 DK=3.21E-08 REF=SHIMANOUCHI and
Pliva et al J. Molec. Spetros 107,(1984),209 HF298=82.88 kJ REF=TRC Oct 1986
{HF298=83.2+/-0.3 kJ REF=ATcT B; HF298=85,10+/-8. kJ REF=Burcat G3B3 calc}
AX LST SQ ERROR CP @ 200 K ***1.2%*** @ 6000 K 0.59%.
C6H6 g 6/01C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2
4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3
-1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4
34504-50-2
C6H6+ Benzene Cation SIGMA=12 STATWT=2 IA=14.489 IB=15.6226 IC=30.1115
Nu=3246,3244,3237,3233,3225,3221,1684,1557,1463,14201395,1379,1225,1211,1075,
1031,1015,1011,1003,981,967,961,902,796,683,602,425,344,296,244 HF298=982.3
+/-0.3 kJ REF=ATcT B {HF298=990.4 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.58%.
C6H6+ Benzene ion T07/10C 6.H 6.E -1. 0.G 298.150 6000.000 B 78.11129 1
1.13239951E+01 2.00455354E-02-7.17705183E-06 1.15647943E-09-6.91549506E-14 2
1.12647885E+05-3.86872855E+01-2.36187504E+00 5.07560177E-02-2.00023139E-05 3
-1.27433675E-08 9.63134196E-12 1.16788463E+05 3.37616629E+01 1.18142861E+05 4
497-20-1
C6H6 FULVENE (5-METHYLENE-1,3-CYCLOPENTADIENE) SIGMA=2 IA=10.2364 IB=22.0845
IC=32.3209 NU=3253,3247(2),3230,3220,3165,1720,1638,1553,1477,1389,1352,1268,
1117.5(2),1009,973,961,940,926,914,805,801,784,694,678,644,493,341,210.5
HF298=51.696+/-2. kcal REF=Burcat G3B3 {HF298=56.60+/-2.3 kcal REF=C.MELIUS
DATABASE A70D; HF298=53.54 kcal REF=Roth et al Chem Ber. 124,(1991),2499} Max
C6H6 Fulvene T12/10C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2
2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3
-9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4
695-85-8
C6H6 Benzvalene (Cyclopentene with CH conected to carbons 5, 1 and 2) SIGMA=1
A=0.253 B=0.177 C=0.131 NU=498.9,525,652,695,756,762,788,795,826,889,897,931,
952,956,1006,1090,1114,1123,1165,1196,1260,1318,1386,1601,3007.5(2),3035,3041,
3051,3065 scalled 0.8929 HF298=92+/-2 kcal REF=Wang & Law JPC 1001 (1997),3400.
Gausiann94 HF/6-31G(d) calc + private communication. Max Lst Sq Error Cp @
400 K ***1.0%. WARNING 1.6% Error at 200 K ****
C6H6 Benzvalen T02/04C 6.H 6. 0. 0.G 298.150 6000.000 C 78.11184 1
1.18859885E+01 1.87773298E-02-6.69841929E-06 1.08549169E-09-6.53737102E-14 2
4.04476817E+04-4.23000157E+01-8.95191536E-01 2.53574082E-02 6.41883041E-05 3
-1.15420436E-07 5.17549322E-11 4.50723354E+04 2.98460408E+01 4.62959333E+04 4
4447-21-6
C6H6 1,3-Hexadiyne HCC-CC-CH2CH3 SIGMA=1 STATWT=1 IA=3.8553 IB=63.3025
IC=66.1170 Ir(CH3)=0.52427 ROSYM=3 [V(3)=1162.cm-1 REF=East Radom JCP,106,
(1997),6655] Nu=3496,3141,3134,3062,3059,3030,2357,2181,1534,1524,1501,1436,
1367,1298,1185,1115,1086,962,794,694,685,669,576,571,482,360,254,239,137
HF298=93.777 kcal REF=Burcat G3B3 calc {HF298=90.8+/-5. kcal NIST94;
HF298=95.0 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.}
C6H6 1,3-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.16492306E+01 1.91179786E-02-6.79248428E-06 1.08835980E-09-6.48105723E-14 2
4.20820448E+04-3.42312621E+01 1.49404579E+00 4.73666457E-02-3.35829125E-05 3
8.79564694E-09 9.24848243E-13 4.49182853E+04 1.82483063E+01 4.71901493E+04 4
2809-69-0
C6H6 2,4 Hexadiyne CH3-CC-CC-CH3 SIGMA=2 STATWT=1 IA=1.0501 IB+IC=75.8356
Ir(CH3)=0.26257 ROSYM=3 V(3)=25. cm-1 REF=G3B3 One rotation only Nu=3096(4),
3034(2),2382,2280,1503(4),1445,1438,1303,1066(2),1059(2),962,673(2),564,373(2),
242(2),106(2) HF298=88.217 kcal REF=Burcat G3B3 calc {HF298=85.9+/-4. kcal
REF=NIST 94; HF298=90.2 kcal REF=Luk'yanova et al Russ JPC 66,(1992),1083.;
HF298=90. kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.}
C6H6 2,4-Hexadiy A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.02546916E+01 2.06082372E-02-7.38382179E-06 1.18968316E-09-7.11140162E-14 2
3.96350323E+04-2.57727679E+01 5.34555093E+00 1.96720327E-02 2.42747636E-05 3
-4.20607694E-08 1.73660983E-11 4.17845840E+04 3.30280048E+00 4.43922646E+04 4
628-16-0
C6H6 1,5-Hexadiyne HCC-CH2CH2-CCH SIGMA=2 IA=3.3213 IB=58.0865 IC=60.3753
Ir=9.12833 ROSYM=2 V(3)=1140 cm-1 NU=3495(2),3096,3075,3055,3046,2242(2),
1514,1505,1392,1326,1303,1218,1054,1025,984,956,778,627(2),604(2),503,495,383,
340,219,125 HF298=99.705 kcal REF=Burcat G3B3 calc {HF298=99.5+/-4. kcal
REF=NIST 94; HF298=103.37+/-4.6 kcal Melius database P4A; HF298=99.0 kcal
REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp
@ 6000 K 0.52%
C6H6 1,5-Hexadi A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.27627347E+01 1.77516318E-02-6.31267704E-06 1.01181415E-09-6.02595474E-14 2
4.47746179E+04-3.91868742E+01 1.05462594E+00 5.30359803E-02-4.42294933E-05 3
1.60203849E-08-7.28253865E-13 4.78609473E+04 2.05280769E+01 5.01732177E+04 4
29776-96-3
C6H6 1,2,4,5-Hexatetraene H2C=C=CH-CH=C=CH2 SIGMA=2 STATWT=1 IA=2.5855
IB=61.9688 IC=63.4654 Ir=7.2925 ROSYM=1 {V3=259.cm-1 REF=Bronstein Exper
Tables Rot Barr. Group II Mol & Rad Vol 24 Subvol C Springer 2002 #67 p.233}
NU=3198(2),3162,3153,3132(2),2069,2043,1526,1487,1421,1290,1184,1123,1050,1032,
1030,934,898,879(2),678,555,541,492,370,334,240,125 HF298=94.701 kcal
REF=Burcat G3B3 calc {HF298=94.5+/-3.5 kcal REF=Melius BAC/MP2 A72A+ NIST 94
HF298=98.0 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.}
C6H6 1,2,4,5 A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.18041233E+01 1.90294928E-02-6.86057265E-06 1.10920501E-09-6.64442984E-14 2
4.23294268E+04-3.35946492E+01 3.10289191E+00 2.90180407E-02 1.88556724E-05 3
-4.87757671E-08 2.28149663E-11 4.53592635E+04 1.45726287E+01 4.76551215E+04 4
33142-15-3
C6H6 1,2-Hexadiene-5-yne H2C=C=C-CH2CCH SIGMA=1 IA=5.9124 IB=54.5806
IC=56.5001 NU=57.05,167,219,333,362,460,552.5,599,601,622,875,883,924,963,1035,
1037,1157,1231,1324,1395,1494,1506,1596,2079,2241,3022,3082,3143,3212,3495
HF298=99.534+/-8 kcal REF=Burcat G3B3 {HF298=98.6+/-5.6 kcal REF=Melius P13S
1988; HF298=82.7 kcal REF=NIST 94; HF298=87 kcal REF=Rosenstock et al Radiat.
Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 6000 K 0.51%
C6H6 1,2-Hexadi T11/10C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.28917993E+01 1.87846596E-02-6.75323481E-06 1.09103560E-09-6.53558491E-14 2
4.43776462E+04-4.07135109E+01 2.21979932E+00 3.93045111E-02-4.49195341E-06 3
-2.49701907E-08 1.38867376E-11 4.77608479E+04 1.65546134E+01 5.00871676E+04 4
1517-14-2 & 5291-90-7

C6H6 3,4-DiMethylene-1-Cyclobutene SIGMA=2 STATWT=1 IA=15.0234 IB=19.8019
IC=34.8253 Nu=3254,3246.5(2),3226,3267.5(2),1783,1741,1561.5,1478,1461,1308,
1205,1166,1086,934,924,916,888,885,829,782,772,723.5,702.5,699,414.6,305,241,211
HF298=81.247+/-2. kcal REF=Elke Goos G3B3 {HF298=336. kJ REF=Roth et al Chem.
Ber. 119,(1986),837} Max Lst Sq Error Cp @ 200 K 0.75%.
C6H6 3,4-Dimethy T06/11C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1
1.18846230E+01 1.94000819E-02-6.91019620E-06 1.10955461E-09-6.61840646E-14 2
3.53276495E+04-3.95844044E+01 8.75438580E-01 3.19344033E-02 2.88422272E-05 3
-6.81200940E-08 3.18859041E-11 3.90691932E+04 2.11423417E+01 4.08848444E+04 4
10420-90-3
C6H6 1,3-Hexadiene-5-yne H2C=CH-CH=CH-CCH SIGMA=1 STATWT=1 IA=3.0670
IB=59.3820 IC=62.4490 Nu=3495,3251,3178,3168,3154,3151,2215,1709,1662,1473,
1346,1329,1199,1207,1051,1047,980.967,931.5,879,670.6,629,561,556,468,460.5,310,
210.6,141.7,134.5 hf298=82.096+/-2 kcal REF=Elke Goos G3B3 Max Lst Sq Error
Cp @ 6000 K 0.49%.
C6H6 1,3-Hexadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 C 78.11184 1
1.22304631E+01 1.89883799E-02-6.73575131E-06 1.07834966E-09-6.41836493E-14 2
3.58932777E+04-3.78614683E+01 2.05823238E+00 3.89538627E-02-4.05258863E-06 3
-2.62016297E-08 1.47393810E-11 3.90476614E+04 1.64911833E+01 4.13120754E+04 4
6929-96-0
C6H6 1,3-Butadiene-2-Ethynyl (3-Methylene-1-penten-4-yne) CH2=CH-C(=CH2)-CCH
SIGMA=1 STATWT=1 IA=17.6994 IB=23.8886 IC=41.5880 Nu=3495,3269,3259,
3178.5(2),3165,2226,1712.5,1656,1476,1436,1337,1330,1068,1028,954,946,919,777,
759.5,724,731,613,584,506,468,307.5,276,161.7,151 HF298=82.808+/-2. kcal
REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 048%
C6H6 1,3-Butadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 C 78.11184 1
1.23218959E+01 1.88371054E-02-6.66549991E-06 1.06532424E-09-6.33348904E-14 2
3.62403313E+04-3.86746959E+01 7.44284205E-01 4.72659274E-02-2.19463897E-05 3
-9.84218905E-09 9.27385794E-12 3.95566017E+04 2.18137752E+01 4.16703657E+04 4
2348-49-4
C6H6N Aniline Radical C6H5NH* SIGMA=1 STATWT=2 IA=15.1532 IB=30.5442
IC=45.6974 Ir(NH)=0.3093 ROSYM=2 V(3)=1980. cm-1 Nu=3390,3221,3211,3198,
3190,3177,1608,1586,1507,1489,1377,1357,1326,1197.5,1182,1178.5,1097,1035,
991(2),967,909,833(2),779,685.5,675,619,535,490,419,390 REF=Burcat B3LYP/6-31Gd
HF298=251.7+/-3.3 kJ REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),182.
{HF298=244.3+/-4.2 kJ REF=Luo Compreh. Handbook Chem Bond Ener. CRC 2007.} Max
Lst Sq Error Cp @ 200. K 0.89%.
C6H6N C6H5-NH* T01/13C 6.H 6.N 1. 0.G 200.000 6000.000 B 92.11858 1
1.39474934E+01 2.01870702E-02-7.29082799E-06 1.18197737E-09-7.09891489E-14 2
2.36374143E+04-5.10794741E+01-7.66635021E-01 3.60518620E-02 4.24413080E-05 3
-9.21657497E-08 4.23939386E-11 2.86857144E+04 3.03309415E+01 3.02723793E+04 4
22357-03-5
C6H6N2 TriEthyleneDiAmine tricyclo N(CH=CH)3N SIGMA=3 STATWT=1 IA=26.8107
IB=IC=27.866 Nu=3249,3241(2),3219,3216.2(2),1684,1634.5(2),1349,1288.6(2),
1174.4(2),1163,1036(2),998,957.6(2),915(2),881,876,806,779.6(2),741(2),724,659,
472(2),448,440.8(2) HF298=126.834+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 200 K ***1.2%*** @ 6000 K 0.52%.
C6H6N2 triCyclo T 6/16C 6.H 6.N 2. 0.G 200.000 6000.000 B 106.12532 1
1.56094700E+01 2.18342776E-02-7.88527453E-06 1.27822050E-09-7.67617937E-14 2
5.64501351E+04-6.32904772E+01-3.18011382E+00 5.18744801E-02 2.59568684E-05 3
-8.73785241E-08 4.34872213E-11 6.23902929E+04 3.82033483E+01 6.38249826E+04 4
18715-38-3
C6H6N2 3-HexeneDiNitrile NC-CH2CH=CHCH2-CN cis SIGMA=2 STATWT=1 IA=17.893
IB=99.1974 IC=107.9799 Nu=3196,3177,3110,3101,3039.5(2),2373.6(2),1750,1494,
1481,1443,1354,1330,1306,1251,1243,1098,1017,990,972,937,933(2),715,604,545,505,
392,372,365,245,179,152,55.37,26.88 HF298=68.328+/-2. kcal REF=Burcat G3B3
{HF298=279.81 kJ trans REF=Wikipedia Joback Method 3/2016} Max Lst Sq Error
Cp @ 1300 K 0.54%.
C6H6N2 3-HexeneD T 6/16C 6.H 6.N 2. 0.G 200.000 6000.000 B 106.12532 1
1.44560570E+01 2.28460347E-02-8.23654366E-06 1.33291479E-09-7.99298078E-14 2
2.83825743E+04-4.58584395E+01 4.49058668E+00 3.34409770E-02 2.11181790E-05 3
-5.27802283E-08 2.40490187E-11 3.19681621E+04 9.71376454E+00 3.48870050E+04 4
88-74-4
C6H6N2O2 o-NitroAminoBenzen C6H4-1-NH2-2-NO2 SIGMA=1 STATWT=1 IA=36.0684
IB=66.1652 IC=102.2336 Ir(NH2)=0.3 ROSYM=2 V(3)=270. Ir(NO2)=5.96 ROSYM=2
V(3)=900. Nu=3741,3580,3247,3217,3198,3180,1685,1631,1622,1582,1525,1490,1403,
1395,1315,1306,1196,1185,1116,1078,1031,987,972,884,853,832,784,753,704,683,605,
570,546,538,436,406,389,302,247,176,[82.8,37.84 inter rotors] REF=Burcat B3LYP/
6-31G(d) HF298=15.72+/-3. kcal REF=Keshawarz & Tehrani Propel. Explos. Pyrotec
32(2),(2007),155 "exper" based on HF298(solid)=-6.2+/-0.1 kcal REF=Lebedeva
et al Russ JPC 45,(1971),561 [HF298=14.1 kcal REF=Keshvarz Tehrani ibid,
formula; HF298=15.0+/-1. kcal Pedley Rylance 1977; HF298=17.1 REF=NIST 94;
HF298=32.00 kcal REF=RMG Green] Max Lst Sq Error Cp @ 6000 K 0.50%.
C6H6N2O2 NitroAm T11/15C 6.H 6.N 2.O 2.G 200.000 6000.000 B 138.12412 1
1.88262088E+01 2.33069222E-02-8.46503648E-06 1.37578859E-09-8.27306360E-14 2
-4.30698890E+02-7.16914084E+01 8.78997101E-01 5.68978356E-02 1.03799016E-06 3
-5.09349482E-08 2.70812777E-11 5.19826303E+03 2.45870211E+01 7.91056599E+03 4
99-09-2
C6H6N2O2 m-NitroAminoBenzen HF298=62.5+/-1.8 kJ REF=Nishiyama Sakiyama Seki
Bul. Chem. Soc. Japan 56,(1983),3171 {HF298=62.34+/-1.7 kJ REF=Osmont Catoire
et al C&F 151,(2007),262}
100-01-6
C6H6N2O2 p-NitroAminoBenzen C6H4-1-NH2-4-NO2 SIGMA=2 STATWT=1 IA=21.4461
IB=102.2246 IC=123.6226 Ir(NH2)=0.3 ROSYM=2 V(3)=470. Ir(NO2)=5.96 ROSYM=2
V(3)=1400. cm-1 Nu=3683,3579,3250(2),3190.6(2),1695,1663,1659,1605,1552,1493,
1395,1391,1346,1342,1216,1159,1142,1082,1026,982,968.5,876,850,823.5(2)759,702,
649,644,540,513,464,425.5,395,368,365,293,227,[113,74.3 int rot] REF=Burcat
G3B3 HF298=55.2+/-1.8 kJ REF=Nishiyama Sakiyama Seki Bul Chem Soc Japan 56,
(1983),3171 {HF298=53.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000
K 0.50%
p-C6H6N2O2 Nitro T11/15C 6.H 6.N 2.O 2.G 200.000 6000.000 B 138.12412 1
1.92265914E+01 2.29514935E-02-8.33742294E-06 1.35518648E-09-8.14970528E-14 2
-1.82271671E+03-7.53124550E+01 5.56863504E-01 5.98899013E-02-4.83913754E-06 3
-4.59958728E-08 2.55025969E-11 3.93265816E+03 2.43535687E+01 6.63899616E+03 4
3058-38-6
C6H5N6O6 TATB 1,3,5-triAmino-2,4,6-trinitroBenzene HF298=-0.7 kcal
REF=Osmont, Catoire et al C&F 151,(2007),262 [HF298=11.8 kcal REF=NIST 94;
HF298=14.48 kcal REF=Geen RMG 2013; HF298=-0.334 kcal REF=Eli Friedman
BLAKE program 1982] HF298(solid)=-17.85 kcal REF=Baroody & Peters, Webbook
108-95-2
C6H5OH PHENOL IA=14.854 IB=32.045 IC=46.8942 Ir=0.1336 ROSYM=2 V(2)=1212.95
cm-1 NU=3087,3063,3027,1603,1501,1261,1168,1025,999,823,526,958,817,409,973,
881,751,686,503,225,3070,3049,1610,1472,1343,1277,1150,1070,619,403,3656,1176.
HF298= -96.4 kJ. HF0=-77.83 kJ REF=BURCAT,ZELEZNIK & MCBRIDE NASA TM-83800
1985 {-92.864+/-8. kJ REF=Elke Goos G3B3} MAX LST SQ ERROR Cp @ 200 K 0.76%
C6H5OH,phenol g 8/00C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1
1.41552427E+01 1.99350340E-02-7.18219540E-06 1.16229002E-09-6.97147483E-14 2
-1.81287441E+04-5.17984911E+01-2.90978575E-01 4.08562397E-02 2.42829425E-05 3
-7.14477617E-08 3.46002146E-11-1.34129780E+04 2.68745637E+01-1.15940687E+04 4
24599-57-3
C6H6O 2,4-cyclohexadiene 1-one. SIGMA=1. STATWT=1 IA=16.2138 IB=31.3541
IC=47.0631 NU=69,271,447,454,494,544,579,725,750,820,950,954,961,992,1007,1023,
1170,1203,1204,1259,1351,1415,1438,1462,1626,1711,1765,3029,3051,3175,3180,3206,
3217 HF298=-21.63 kJ HF0=-3.31 kJ REF=R. Janoschek J.Mol.Struct 661-2,(2003)
,635 Max Lst Sq Error Cp @ 200 K 0.67%
C6H6O 2,4-cyclo T06/03C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1
1.26746353E+01 2.18954738E-02-7.93048713E-06 1.28766673E-09-7.74049768E-14 2
-8.76791877E+03-4.29349247E+01 1.42905833E+00 2.75022373E-02 4.89356224E-05 3
-8.89267073E-08 3.89096730E-11-4.52491549E+03 2.10316391E+01-2.60147621E+03 4
291-70-3
C6H6O Oxepin (cyclohepta-oxo) SIGMA=2 STATWT=1 IA=21.1259 IB=22.1924
IC=40.5857 Nu=3198,3192,3172.5,3170,3162,1716,1681,1646,1478,1444,1378,1280,
1245(2),1102,993.4(2),983,940,927,921,909,846,775,769.5,756,634,452,401,370,256,
180 HF298=21.438 +/-2 kcal REF=Burcat G3B3 {HF298=60.0 kJ estimated by
Dorefeeva Thermochim Acta 200,(1992),121}
C6H6O Oxepin H T 6/12C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1
1.30441113E+01 2.14261846E-02-7.72980856E-06 1.25186000E-09-7.51213526E-14 2
4.52121573E+03-4.65094413E+01 1.21185154E+00 2.79834967E-02 5.21702283E-05 3
-9.59137898E-08 4.24654392E-11 8.89144079E+03 2.04709926E+01 1.07879589E+04 4
120-80-9
C6H6O2 1,2-Benzene-diol (Catechol) Sigma=2 STATWT=1 IA=24.7283 IB=37.5066
IC=62.7554 Nu=3844,3785,3216,3207,3192,3166,1670,1666,1560,1518,1413,1370,1317,
1288,1216,1182,1173,1115,1057,958,912,862,840,787,752,698,590,568,560,461,448,
426,311,300,221,188 HF298=-279.19+/-8. kJ REF=Burcat G3B3 Thermal electron
{HF298=-281.+/-1.2 kJ REF=Sabbah & Buluku Can. J Chem 69,(1991),481;
HF298=-277.8+/-2 kJ REF=Finch Gardner Wu Thermochim Acta 66,(1983),333 thermal
electron} Max Lst Sq Error Cp @ 6000 K 0.47%.
C6H6O2 1,2-Cate T 5/15C 6.H 6.O 2. 0.G 200.000 6000.000 C 110.11064 1
1.59219847E+01 2.10678150E-02-7.50190455E-06 1.20511693E-09-7.19323304E-14 2
-4.07142843E+04-6.03328271E+01 7.85298618E-02 5.12702757E-02 1.47107764E-07 3
-4.51081632E-08 2.42333296E-11-3.58044630E+04 2.44443591E+01-3.35786474E+04 4
36112-26-2
C6H5OOH Hydroxy-Peroxy-Phenyl SIGMA=1 STATWT=1 IA+16.6314 IB=52.9622
ic=70.3370 Ir(OOH)=3.907 ROSYM+2 [V(3)=1172. cm-1 REF=Sebbar et al PCCP 4,
(2002),3691] Ir(OH)=0.1544 ROSYM=1 [V(3)=2878 cm-1 REF=Sebbar et al PCCP 4,
(2002),3691.] Nu=3690,3256,3217,3209,3194,3186,1657,1655,1536,1505,1414,1366,
1348,1241,1191,1189,1110,1054,1014,985,967,962,902,840,815,764,700,628,600,513,
441,420,262,237 HF298=-0.64 kcal REF=Burcat G3B3 calc {HF298=-2.68 kcal
** Error in Units?** REF=Sebbar et al PCCP 4,(2002),3691} Max Lst Sq Error Cp @
200 K 0.71%.
C6H5OOH hydroper T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 B 110.11064 1
1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2
-7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3
-8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4
608-80-0
C6H6O6 HexaHydroxyBenzene C6(OH)6 SIGMA=12 STATWT=1 IA=77.5262 IB=78.8204
IC=156.0403 [Ir(OH)=0.14246 ROSYM=1 V(3)=1100. cm-1]x6 Nu=3806,3799,3779,
3768,3755,1709,1699,1579,1560,1491,1425,1373,1345,1330,1291,1287,1219,1196,1153,
1120,993,958,768,619(2),591,582,544,539,472,465,436,396,379,362,330,325,319.5,
286,277.5(2),[266,207,198,188,145,136 internal rot] REF=Burcat B3LYP/6-31G(d)
HF298=-232.80 kcal REF=RMG Greene 2013 {HF298=-232.7 kcal REF=NIST 94} Max
C6(OH)6 C6(OH)6 T 4/16C 6.H 6.O 6. 0.G 200.000 6000.000 B 174.10824 1
2.71135051E+01 1.81480349E-02-6.24227049E-06 9.80251569E-10-5.76144075E-14 2
-1.27450456E+05-1.10535997E+02-7.03274627E+00 1.61445470E-01-2.50379229E-04 3
1.97084051E-07-6.11756389E-11-1.20376281E+05 5.40205680E+01-1.17148840E+05 4
207803-58-5
C6H7 1,4-CYCLOHEXADIENE-6-yl STATWT=2 SIGMA=2 IA=15.7292 IB=16.0317
IC=31.2577 NU=3213,3195.5(2),3174,3171,2928,2916,1628,1564,1474,1470,1433,1381,
1324,1208,1190,1180,1124,999,994,976,973,963,945,876,770,725,641,592,566,527,
383,182 HF298=50.388+/-2 kcal REF=Burcat G3B3 HF298=208+/-8. kJ REF=Gao,
Marshall et al JPC A 113,(2009),6955; HF298=209.+/-5 kJ REF=James & Stuart
Trans Faraday Soc 64,(1968),2752; HF298=47.942+/-8.31 kcal REF= Melius BAC/MP4
Database Max Lst Sq Error Cp @ 200 K ***1.0%***.
C6H7 1,4-Cycloh T 8/10C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.14416904E+01 2.28023386E-02-8.21084119E-06 1.32793102E-09-7.96046682E-14 2
1.95096674E+04-3.89180376E+01 9.89769161E-01 2.08229745E-02 7.09544962E-05 3
-1.14720397E-07 4.92346711E-11 2.37120517E+04 2.20321792E+01 2.53560814E+04 4
12169-67-4
C6H7 Cy-1,3-Hexadiene-5-yl (2,4-Hexadiene-1-yl) SIGMA=1 STATWT=2 IA=15.7238
IB=16.0373 IC=31.2576 Nu=3313,3190.5(2),3171(2),2929,2918,1628,1564,1474,1470,
1433,1381,1324,1208,1190,1180.5,1124,999,994,974.5(2),964,945,876,770,725,641,
592,566,527.5,383,182 HF298=50.386+/-2 kcal REF=Burcat G3B3 {HF298=48.64 kcal
REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K ***1.0%*** @ 6000 K 0.57%.
C6H7 cy-1,3-Hex T 4/14C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.14473611E+01 2.27596913E-02-8.18710513E-06 1.32321823E-09-7.92867477E-14 2
1.95119091E+04-3.82401852E+01 9.93001640E-01 2.07756482E-02 7.11389647E-05 3
-1.15022458E-07 4.93787223E-11 2.37110841E+04 2.27143697E+01 2.53550749E+04 4
N/A
C6H7+ C6H7 1,4-CYCLOHEXADIENE-6-yl STATWT=1 SIGMA=2 IA=15.4915 IB=15.8596
IC=30.8631 Nu=3242,3239.5,3221(2),3212,2724(2),1654.5,1586.5,1502.5,1488,1433,
1373,1322,1220.5,1213,1160.4(2),1072,1048,1021,1010,1000(2),901,855,803,661,
594.6,589,423,331,217 HF298=878.1+/-8. kJ REF=Burcat G3B3 thermal electron
{HF298=842. kJ estim REF=Anicich et al JPC 88,(1984),4608 probably stationary
electron} Max Lst Sq Error Cp @ 1300 K 0.67%.
C6H7+ 1,4 cycloh T01/12C 6.H 7.E -1. 0.G 298.150 6000.000 B 79.11923 1
1.09123050E+01 2.33846328E-02-8.44681225E-06 1.36898972E-09-8.21878073E-14 2
9.99114716E+04-3.68235084E+01-2.80521377E+00 4.89071837E-02-6.43809191E-06 3
-2.69426602E-08 1.44157096E-11 1.04376474E+05 3.72195856E+01 1.05610553E+05 4
465500-32-7
C6H7 1,3,5-HEXATRIENE-6-YL RADICAL SIGMA=1 STATWT=2 Ia=3.0728 Ib=60.6518
Ic=63.7246 Ir(CH2=CH)=2.9265 ROSYM=1 [V(3)=994. cm-1 REF=Xuedong IJQC 69,(1998),
659 as in 1,3 pentadiene] Ir(*CH=CH-)=2.8708 ROSYM=1 V(3)=994. cm-1
Nu=3255,3249,3166(2),3155,3147,3113,1706,1668,1630,1472,1345,1337,1316,1260,
1204,1129,1053,989,973,923,914,880,871,684,636,523,446,339,263,222
HF298=431.39 kJ HF0=446.41 kJ REF=Burcat G3B3 calc with QCISD/SCF=QC
{HF298 =389.15 KJ REF=THERM from 1,3,5-Hexatriene} Max Lst Sq Error Cp @
6000 K 0.49%.
C6H7 1,3,5 Hexat A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.26756164E+01 2.04172005E-02-7.25924649E-06 1.15611123E-09-6.84356944E-14 2
4.62236276E+04-3.66322038E+01 2.82605342E+00 3.48404920E-02 1.31406933E-05 3
-4.68820461E-08 2.29960533E-11 4.94582065E+04 1.70295025E+01 5.18836511E+04 4
136202-28-3
C6H7-1 CY-C5H5-CH2* 1-Methenyl-2,4-Cyclopentadiene -CH(-CH2*)CH=CH-CH=CH- cyclo
SIGMA=1 STATWT=2 IA=11.6840 IB=22.3382 IC=30.5303 Ir=0.2886 ROSYM=2
V(3)=280 cm-1 (as in C4H7) Nu=3051,3049,3044,3027,3018,2957,2838,1623,1558,
1423,1370,1289,1269,1211,1108,1087,1055,1008,969,963,952,938,827,771,762,737,
694,551,525,473,281,165 HF298=79.85+/-1.5 kcal REF=C. Melius BAC/MP4 P72JB
C6H7 C5H5-1-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.27079227E+01 2.13529273E-02-7.71585835E-06 1.25058460E-09-7.50743824E-14 2
3.41136541E+04-4.24117660E+01 1.64289716E+00 2.65257755E-02 5.29482958E-05 3
-9.65595872E-08 4.29631206E-11 3.82157747E+04 2.03616391E+01 4.01818508E+04 4
189101-98-2
C6H7-3 CY-C5H5-3-CH2* 3-Methenyl-2,4-Cyclopentadiene SIGMA=1 STATWT=2
IA=10.4426 IB=24.0148 IC=33.9472 Ir=0.2750 ROSYM=2 V(3)=280 cm-1 as in C4H7
Nu=3052,3037,3027,3018,2972,2865,2845,1462,1440,1415,1391,1303,1293,1238,1188,
1109,1044,966,906,901,879,875,873,741,687,667,610,553,527,483,328,321
HF298=59.11+/-4.6 kcal REF=C. Melius P72JA {HF298=54.10 kcal REF=THERGAS;
HF298=54.34 kcal PM3 HF298=59.17 kcal AM1 REF=Chem-3D} Max Lst Sq Error Cp
@ 200 K 0.78%.
C6H7 C5H5-3-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.31180563E+01 2.10247437E-02-7.60660029E-06 1.23388906E-09-7.41144871E-14 2
2.35701438E+04-4.51867987E+01-4.65377649E-02 3.96188470E-02 2.21522238E-05 3
-6.60053606E-08 3.19768019E-11 2.79177074E+04 2.66778342E+01 2.97451371E+04 4
72348-44-8
C6H7-1 Cy-C5H4-1*-CH3 1-Methyl-2,4-Cyclopentadiene-1-yl SIGMA=2 STATWT=2
IA=10.2931 IB=24.4197 IC=34.2002 Ir=0.4892 ROSYM=3 [V(3)=700 cm-1
REF=Sebbar & Bozzelli JPC A 108,(2004),8353 supplement] Nu=3055,3045,3033,3028,
2926,2893,2850,1467,1452,1436,1410,1397,1383,1252,1213,1167,1049,1003,977,919,
899,858,856,835,685,671,650,586,548,481,309,206 REF=Melius P72JC HF298=52.822
+/-2 kcal REF=Burcat G3B3 {HF298=54.20+/-3. kcal REF=Melius Bac/MP4 P72JC}
C6H7 C5H4-1-CH3 T 1/12C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1
1.28996538E+01 2.12183240E-02-7.67565006E-06 1.24495899E-09-7.47731827E-14 2
2.05119449E+04-4.47534535E+01 5.64034275E-01 3.84201803E-02 1.94958520E-05 3
-5.95545053E-08 2.86869522E-11 2.46369899E+04 2.27464371E+01 2.65809107E+04 4
49762-87-0
C6H7-1+ Cy-C5H4-1*-CH3+ 1-Methyl-2,4-Cyclopentadiene-1-yl cation SIGMA=2
STATWT=1 IA=10.916 IB=23.69 IC=34.1052 Ir=0.4892 ROSYM=3 V(3)=280. cm-1
Nu=3286,3282.5,3264,3256,3189,3022,2973,1647,1598,1505,1429,1394,1344,1312,1310,
1186,1127,1124,1010,989,965,959,919,871,782,729,628,577,528,375,342.5,152
HF298=1004.62+/-8. kJ REF=Burcat G3B3 thermal electron convention {HF298=227.
kcal REF=Eraslan & Brown C&F 74,(1988),19 estimated, probably statinary elect-
ron convent.} Max Lst Sq Error Cp @ 1300 K 0.59%.
C6H7+ 2,4-Cyclo T 1/12C 6.H 7.E -1. 0.G 298.150 6000.000 B 79.11923 1
1.15301772E+01 2.20123236E-02-7.86460291E-06 1.26528409E-09-7.55727897E-14 2
1.15205971E+05-3.71651445E+01-1.46108993E+00 5.01602170E-02-1.75649676E-05 3
-1.40098641E-08 9.74331371E-12 1.19211756E+05 3.19146326E+01 1.20827325E+05 4
62-53-3
C6H5NH2 liquid ANILINE DATA TAKEN FROM TRC 6/90 HF298=7.529 kcal Max Lst Sq
Error Cp @ 420 K 0.43%
C6H5NH2(L) anilin P 6/95C 6.H 7.N 1. 0.C 267.130 460.000 B 93.12652 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.76544974E+01-3.11868497E-01 1.30585811E-03 3
-2.19040282E-06 1.31395681E-09-4.38670916E+03-1.96839076E+02 3.78855759E+03 4
62-53-3
C6H5NH2 ANILINE (PhenylAmine) C6H5NH2 SIGMA=2 STATWT=1 A=0.18771 B=0.08552
C=0.05928 Ir(NH2)=0.2827 ROSYM=2 V(3)=1989. cm-1 REF=cccbdb.NIST.gov/
alldata2/asp?/casno=62533 Nu=3643,3545,3211,3193,3187,3170.5(2),1695,1668,1647,
1552,1520,1378,1369,1317,1212,1190,1151,1080,1057,1012,975,945,878,836,827,764,
705,636,632,537,509,418,363,(286=inter. rot.),225 HF298=87.04+/-0.88 kJ
REF=Hatton Hildenbrand Sinke & Stull, JC Eng. Data 7,(1962),229 Max Lst Sq
Error Cp @ 200 K 0.71%
C6H7N Aniline T02/12C 6.H 7.N 1. 0.G 200.000 6000.000 B 93.12652 1
1.40259856E+01 2.24205863E-02-8.00979253E-06 1.28917984E-09-7.70419644E-14 2
3.75998050E+03-5.24395750E+01-4.73668027E-01 3.99580121E-02 3.36490089E-05 3
-8.14187230E-08 3.79342873E-11 8.67936395E+03 2.74201260E+01 1.04684461E+04 4
291-69-0
C6H7N cy-1H-Azepine SIGMA=1 STATWT=1 IA=21.7364 IB=22.1072 IC=39.8520
Nu=3427,3189,3182,3179,3165,3158,3153,1670,1666,1560,1499,1450,1438,1376,1260,
1258,1243,1114,1096,1010,990,972,966,949,898,879,822,783,762,709,630,449,432,
359,262,248 HF298=63.247+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K
0.88%.
C6H7N 1H-Azepine T12/14C 6.H 7.N 1. 0.G 200.000 6000.000 B 93.12652 1
1.30234205E+01 2.39576219E-02-8.60372772E-06 1.38917876E-09-8.31871681E-14 2
2.53492288E+04-4.69417930E+01 1.01826005E+00 2.64891677E-02 6.60161974E-05 3
-1.12975499E-07 4.91351798E-11 2.99628039E+04 2.19623767E+01 3.18269445E+04 4
9046-47-3
[C6H7O11N3]n Tri Nitro Cellulose [C6H7O2(NO3)3]n 14.13%N STATWT=1 SIGMA=1
A B3LYP calculation of C6H7O11N3 + H and OH terminators -H2O value from RRHO
values of Cp, S and H-H298 of the Cellulose Nitrate. HF298=-156.2+/-8.5 kcal
REF=Eli Friedmann Blake Program Aberdeen Proving Grounds, MD 1987. Based on
Jessup & Prosen J Res. NBS 44,(1950),387 {HF298=-155.7 kcal REF=Purdue Univ
Thermochem Database for PEP prog No Source given} HF298=>-678.3 kJ REF=Akhavan
The Chemistry of Explosives The Royal Society of Chemistry 1998} Max Lst Sq
Error Cp @ 200 K 0.32% @ 1800 K ******?
C6H7O5(NO2)3 C T 7/10C 6.H 7.O 11.N 3.G 200.000 6000.000 E 297.13340 1
4.83471632E+02-7.12817372E-01 3.61866861E-04-7.27360812E-08 5.06439802E-12 2
-2.72291069E+05-2.67125054E+03 4.69534423E+00 9.25489601E-02 2.89557717E-05 3
-1.19306239E-07 5.79556010E-11-8.41632854E+04-5.91311936E-01-7.86024432E+04 4
638-21-1
C6H7P Phenyl-Phosphin C6H5-PH2 SIGMA=2 STATWT=1 IA=15.3452 IB=56.2938
IC=70.8797 Ir(PH2)=0.4 estim ROSYM=2 V(3)=94.2 cm-1 Nu=3207,3197,3190,
3180.5,3176,2393,2368,1646,1631,1526,1478,1358,1328,1213,1188.5,1129.51120,1105,
1051,1015,1005,978,937,872,864,837,741,709,702,632,454,412,389,254,165,[50.2 int
rotation] HF298=126.771+/-8. kJ REF=Burcat G3B3 {HF298=125.7 kJ G3X
REF=Dorofeeva & Moiseeva JPC A 110(28),((2006),8925; HF298=128 kJ estim
REF=Lias et al JPCRD 17,(1988) Suppl 1} Max Lst Sq Error Cp @ 200 K 0.81%.
C6H7P C6H5-PH2 T 8/16C 6.H 7.P 1. 0.G 200.000 6000.000 B 110.09354 1
1.41455132E+01 2.29557748E-02-8.34640121E-06 1.35868399E-09-8.18204848E-14 2
8.42858610E+03-5.05247220E+01 1.62160503E+00 2.78941615E-02 6.06989078E-05 3
-1.06972374E-07 4.67894504E-11 1.31767084E+04 2.09188647E+01 1.52469618E+04 4
176249-38-0
C6H7P+ Phenyl-Phosphin cation C6H5-PH2+ SIGMA=2 STATWT=2 IA=15.8118
IB=53.6628 IC69.1593 for Ir the vibration was used Nu=3233,3228,3216,
3206.1(2),2530,2485,1627,1555,1497,1463,1385,1326,1226,1195,1135,1124,1063,
1029(2),1002,999.5,960,833,776,770,719,649,608,595,422,405,384,245,228,148
HF298=953.638+/-8 kJ thermal electron REF=Burcat G3B3 {HF298=945 kJ estim
REF=Lias et al JPCRD 17,(1988) Suppl 1} Max Lst Sq Error Cp @ 1300 K 0.60%.
C6H7P+ C6H5-PH2+ T 8/16C 6.H 7.P 1.E -1.G 298.150 6000.000 B 110.09299 1
1.47914716E+01 2.26957004E-02-8.22215731E-06 1.33527824E-09-8.02790619E-14 2
1.07804626E+05-5.39112175E+01-3.22925257E+00 7.06608851E-02-5.03519056E-05 3
1.15354379E-08 1.90484907E-12 1.12938941E+05 3.97748894E+01 1.14695634E+05 4
N/A
C6H7P- Phenyl-Phosphin anion C6H5-PH2- SIGMA=2 STATWT=2 IA=15.6504
IB=56.1092 IC=71.0658 Ir(PH2)=0.4 estim ROSYM=2 V(3)=1200. cm-1 Nu=3166,
3148,3134,3108,3093.5,2060.5,1912,1607,1507,1478.5,1389,1361,1281,1188,1121,
1108,1066,986,978,917,899,766,748,704,681.5,657,647,624,522,420,397,335.5,244,
185,[107 internal rotation] HF298=162.364+/-8. kJ Thermal Electron REF=Burcat
C6H7P- C6H5-PH2- T 8/16C 6.H 7.P 1.E 1.G 298.150 6000.000 B 110.09409 1
1.65915437E+01 2.08591174E-02-7.61233504E-06 1.24231298E-09-7.49449602E-14 2
1.21345454E+04-6.30775892E+01-4.20528995E+00 8.32730968E-02-7.82082934E-05 3
3.64077532E-08-6.26157259E-12 1.77023409E+04 4.32906913E+01 1.95277894E+04 4
287-12-7
C6H8 DIHYDROBENZVALENE SIGMA=1 STATWT=1 A=221 B=0.165 C=0.122 Nu=3080,
3066,2994,2993,2914,2894,2993,2914,2894,2880,2866,1485,1461,1416,1317,1300,1272,
1223,1222,1191,1148,1121,1105,1060,994,982,972,940,884,879,827,821,790,758,743,
707,633,437,227.6 scalled 0.8929 HF298=55+/-2 kcal REF=Gaussian 94 HF/3-21-G
Wang & Law JPC 101 (1997),3400/3 + private communication Max Lst Sq Error Cp @
400 K ***1.06% WARNING 1.7% Error at 200 K***
C6H8 T02/04C 6.H 8. 0. 0.G 298.150 6000.000 C 80.12772 1
1.28729403E+01 2.38087609E-02-8.69023186E-06 1.41812611E-09-8.55395874E-14 2
2.09789566E+04-4.90200962E+01 6.73185642E-01 1.27777539E-02 1.15643866E-04 3
-1.73057475E-07 7.32867255E-11 2.61939628E+04 2.39322490E+01 2.76769166E+04 4
96-38-8
C6H8 5-Methyl-1,3-CYCLOPENTADIENE 1,3-C5H5-5-CH3 SIGMA=1 STATWT=1 IA=11.9702
IB=23.7336 IC=32.1443 Ir=0.5268 ROSYM=3 V3=525. cm-1 REF=CH3-CH... Bozzelli
JPC A 108,(2004),8353 suppl. NU=3239,3231,3215,3206,3129,3115,3050,2993,1663,
1578,1530(2),1438,1417,1333,1300,1278,1153,1124,1105,1088,1032,1004,960,952(2),
874,810,785,721,717,561,542,293,268 HF298=112.2 kJ HF0=135.27 kJ REF=Burcat
G3B3 calc {HF298=103.3 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.94%
C6H8 2,4-C5H5-1CH3A03/05C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1
1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2
7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3
-1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4
3727-31-9
C6H8 3-METHYL-1,3-CYCLOPENTADIENE (CH3-C5H5) STATWT=1 SIGMA=1 IA=10.6067
3204,3223,3080,3047,3034,3024,1696,1599,1522,1511,1453,1443,1407,1310,1279,1222,
1133,1118,1081,1030,984,950,944,936,915,820,754,707,618,578,369,321,233
HF298=99.303 kJ REF=Burcat G3B3 calc {HF298=102.0 KJ REF=NIST 94} Max Lst
C6H8 3-CH3-1,3C5H5T 1/07C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1
1.11438571E+01 2.51265706E-02-9.00536078E-06 1.45167109E-09-8.68188102E-14 2
6.15685018E+03-3.61900531E+01 3.15023799E+00 1.30929547E-02 8.49819174E-05 3
-1.23780433E-07 5.11852420E-11 9.89179835E+03 1.29939079E+01 1.19433443E+04 4
2235-12-3 and 821-07-8 and 2612-46-6

1,3,5-C6H8 1,3,5 HEXATRIENE EQUILIBRIUM MIXTURE OF THREE ISOMERS TTT, TTC and
CTC REF=PRIVATE COMMUNICATION FROM J.D. VAUGHAN. CFF/PI CALCULATIONS WERE USED
FOR VIBRATIONS AND MMP2 CALCULATIONS WERE USED FOR HF298. HF298=152.58 KJ
VAL FOR TTT NU=3098.3,3091.4,3082.2,3078.8,3063.2(2),2988(2),1664.2,1645.5,
1594.85,1445.4,1419.4,1350,1310,1306,1289,1206.4,1172.9,1082.25,1051,990.43,
952.4,949.25,946.5,858.82,643.67,611.92,589.23,461,393.4,242,214.4,179.7,101.53,
941 IAIBIC=13505.E-117 SIGMA=2 VAL FOR TTC T0=1232.18 NU=3096.3,3084.6,3083.8,
3078.8,3063.2,3062.6,2988(2),1668.6,1640.2,1607.7,1448.22,1437,1341.8,1321.45,
1299.5,1288.5,1200,1089.37,1070,1041.3,1001.34,982.44,953.2,950,940.4,864,649.2,
647,601.84,492.1,383.1,279.23,187.85,171.2,136 IAIBIC=19687.E-117 SIGMA=1
VAL FOR CTC T0=1376.0 NU=3089.7,3084.2,3083.5,3078.82,3062(2),2988.3(2),1669.7,
1645.28,1614.83,1452,1444.36,1345.43,1337.46,1290,1284.7,1142,1042.65,1041,
1018.4,1017.9,955.3,954,950,868.2,658.3,650.2,593.2(2),324.3,257.5,243.73,
221.73,93.59 IAIBIC=17093.E-117 SIGMA=2 Max Lst Sq Error Cp @ 6000 K 0.57%.
C6H8 L 8/89C 6H 8 0 0G 200.000 6000.000 B 80.12952 1
0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2
0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3
-0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4
592-57-4
C6H8 1,3-CYCLOHEXADIENE SIGMA=2 OPT. ISOM=2 STATWT=1 IAIBIC=8.517E-114
NU=3050(4),2939,2838(2),1577,1444,1330,1243,1223,1178(2),1150,1059,994,945,850,
753,559,506,201,2884,1602,1435,1377,1165,1100,1040,1016,927,745,658,468,298
HF298=109.2+/-8. kJ REF=Burcat G3B3 {HF298=106.3 kJ REF=DOROFEEVA GURVICH &
JORISH JPCRD 15 (1986) 437} Max Lst Sq Error Cp @ 6000 K 0.62% ***@ 200 K 1.08*
C6H8 1,4-Cycloh T 1/13C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1
1.14554094E+01 2.58601409E-02-9.40048252E-06 1.52963016E-09-9.20743697E-14 2
7.03862142E+03-4.75508503E+01 1.90150254E+00 1.48184369E-02 9.13316312E-05 3
-1.34622083E-07 5.59231360E-11 1.13708953E+04 1.05009495E+01 1.31637342E+04 4
628-41-1
C6H8 1,4-CYCLOHEXADIENE SIGMA=4 STATWT=1 IAIBIC=9.26E-114 NU=3032,2822,1680,
1426,1197,854,530,1250,970,370,1240,706,3032,1377,1280,1035,574,2875,1010,985,
403,3042,2840,1439,1405,962,888,2889,962,625,108,3042,1642,1362,1159,887
REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 HF298=109.45+/-8. kJ
REF=Burcat G3B3 {HF298=109. kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986),
C6H8 1,4-Cycloh T 1/13C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1
1.14554094E+01 2.58601409E-02-9.40048252E-06 1.52963016E-09-9.20743697E-14 2
7.03862142E+03-4.75508503E+01 1.90150254E+00 1.48184369E-02 9.13316312E-05 3
-1.34622083E-07 5.59231360E-11 1.13708953E+04 1.05009495E+01 1.31637342E+04 4
50935-18-7
[C6H8N2O9]n Cy Cellulose DiNitrate 11.11% N SIGMA=1 STATWT=1
A B3LYP calculation of C6H8O9N2 + H and OH terminators -H2O value from RRHO
values of Cp, S and H-H298 of the Cellulose Nitrate. HF298=-180.11+/-6. kcal
REF=Blake Program by annonymous Aberdeen Proving Grounds, MD 1987. Based on
Jessup & Prosen J Res. NBS 44,(1950),387 {HF298=-180.12 kcal REF=Purdue Univ
PEP Therochemical Database No source} HF298sol=-772.14 kJ REF=J. Akhavan
The Chemistry of Explosives The Royal Society of Chemistry 1998 Max Lst Sq
Error Cp @ 200 K 0.33% @ 1800 K ******?
C6H8O5(NO2)2 T 7/10C 6.H 8.O 9.N 2.G 200.000 6000.000 E 252.13580 1
4.50435113E+02-6.65621252E-01 3.36779953E-04-6.71657162E-08 4.63780945E-12 2
-2.71217913E+05-2.48944449E+03 3.86997111E+00 8.54861418E-02 2.38648289E-05 3
-1.06426102E-07 5.22710669E-11-9.56129821E+04 1.84687520E+00-9.06343537E+04 4
534-22-5
C6H8O 2,5-DiMethylFuran SIGMA=1 STATWT=1 IA=13.6317 IB=39.5805 IC=52.1661
[Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est]x2 Nu=3270,3256,3138(2),3089(2),
3041.2(2),1675,1621,1524,1521,1503.7(2),1448,1443,1404,1259,1252.5,1246,1085,
1078,1055,1041,1021,983.5,947,839,798,700,638,630,613.5,399,285,256,188
HF298=-29.116+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.58%.
C6H8O 2,5DiMeFuranT 3/12C 6.H 8.O 1. 0.G 200.000 6000.000 B 96.12712 1
1.37701743E+01 2.49984474E-02-8.95648527E-06 1.44354623E-09-8.63252106E-14 2
-2.12637332E+04-4.86282570E+01 2.56796891E+00 3.00746944E-02 5.02736199E-05 3
-9.23017076E-08 4.05547819E-11-1.70349276E+04 1.51506783E+01-1.46516564E+04 4
20843-07-6
C6H8O 3,4-DiMethylFuran SIGMA=2 STATWT=1 IA=23.0785 IB=27.0884 IC=49.1256
[Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est]x2 Nu=3290,3286,3120.3(2),
3084.7(2),3037.5(2),1676,1599,1532,1517.2(2),1509,1455,1446,1407.5,1324,1267,
1193.5,1188,1089(2),1070,1027,889,776,736,706,642,618.5,612,396,290,243.5,220
HF298=-24.231+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.55%.
C6H8O 3,4-Dimeth T 3/12C 6.H 8.O 1. 0.G 200.000 6000.000 B 96.12712 1
1.36694866E+01 2.50928890E-02-8.99158209E-06 1.44934194E-09-8.66776450E-14 2
-1.87621874E+04-4.87568423E+01 2.41514801E+00 3.20930902E-02 4.33059680E-05 3
-8.36934809E-08 3.70127325E-11-1.45746424E+04 1.49424870E+01-1.21934430E+04 4
1883-75-6
C6H8O3 cy DiHydroMethylFuran SIGMA=2 STATWT=1 IA=24.4357 IB=88.3496
IC=103.2497 [Ir(OH)=0.14246 ROSYM=1 V(3)=400. cm-1]x2 [Ir(-CH2OH)=4.71759
ROSYM=1 V(3)=1000. cm-1]x2 Nu=3738.6(2),3275,3262,3035(2),3003(2),1670,1608,
1533(2),1471(2),1430,1304,1298,1254,1240(2),1219,1062,1053,1048,1033,1010,983,
953,862,812,765,710,667,615,433,416,356,271,237(2) REF=Burcat B3LYP/6-31G(d)
HF298=-96.0 kcal REF=Assary et al Chem Phys Lett 497,(2010),123 {HF298=94.0
kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686} Max Lst Sq Error Cp @
6000 K 0.52%
C6H8O3 cy DHMF T10/14C 6.H 8.O 3. 0.G 200.000 6000.000 B 128.12592 1
1.73386707E+01 2.62530281E-02-9.50712340E-06 1.53764528E-09-9.20434930E-14 2
-5.61872004E+04-5.93385893E+01 5.01629082E+00 3.12750158E-02 5.74104824E-05 3
-1.03248259E-07 4.50766471E-11-5.15189450E+04 1.09370669E+01-4.83087999E+04 4
77-92-9
C6H8O7 Citric acid anhydrous HOOC-CH2-C(COOH)(OH)-CH2-COOH SIGMA=4 REF=NIST94
STATWT=1 IA=71.2285 IB=141.2713 IC=166.3747 [Ir(OH)=0.13901 ROSYM=1
V(3)=279.2 cm-1]x4 [Ir(-COOH)=4.40586 ROSYM=1 V(3)=300. cm-1]x3 Nu=3741,3693,
3687,3682,3160,3147,3108,3090,1863,1860,1848,1501,1479.5,1429,1396,1386,1379,
1354,1328,1271,1256,1202,1187,1160,1136,1071,1050,958,915.5,902,882,794,762,731,
696,648,629,603,600,569.5,537,507.5,450,402,382,344.6,310,294,243,208
REF=Burcat B3LYP/6-31G(d) HF298=-334.4 kcal REF=NIST 94 HF298(solid)=-1544+/-
4.6 kJ REF=NIST Webbook (Wilhoit & Shiao JCEng 9,(1964),595). Max Lst Sq Error
Cp @ 6000 K 0.49%.
C6H8O7 Citric ac T 2/13C 6.H 8.O 7. 0.G 200.000 6000.000 D 192.12352 1
2.38817298E+01 2.98015858E-02-1.08219987E-05 1.75086113E-09-1.04776917E-13 2
-1.78611531E+05-8.54447236E+01 6.07489427E+00 5.28055026E-02 3.30742221E-05 3
-8.92609815E-08 4.18137636E-11-1.72569475E+05 1.24661568E+01-1.68275653E+05 4
12550-20-8
C6H9 1,3-HEXADIENE-5-YL CH2=CHCH=CHCH*CH3 SIGMA=1 STATWT=2 IA=3.3965
IB=66.7153 IC=69.594 Ir(CH3)=0.5155 ROSYM=3 [V3=760 cm-1 est]
Ir(CH3-CH*-)=3.0908 ROSYM=1 [V(3)=1049. cm-1 est] Ir(CH2=CH-)=1.24245
ROSYM=1 [V(3)=1049 cm-1 est.] Nu=3255,3167,3158,3151,3142,3133,3113,3058,3019,
1624,1551,1517,1504,1501,1440,1400,1324,1307,1284,1246,1185,1112,1052,1029,978,
975,943,855,829,780,610,543,441,340,294,245 HF298=41.465 kcal HF0=46.77 kcal
REF=Burcat G3B3 calc {HF298=44. kcal REF=Weissman & Benson Prog Energy Comb.
Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.55%
C6H9 A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.28337418E+01 2.50402195E-02-8.89066578E-06 1.41988377E-09-8.43184829E-14 2
1.48497750E+04-3.82494268E+01 3.73081988E+00 3.16118987E-02 3.09371935E-05 3
-6.53851492E-08 2.94240980E-11 1.81904792E+04 1.30369615E+01 2.08658790E+04 4
52840-34-3
C6H9 1,3-HEXADIENE-6-YL CH2=CHCH=CHCH2CH2* SIGMA=1 STATWT=2 IA=5.0924
IB=63.2282 IC=63.8121 Ir(CH2*)=0.29037 ROSYM=1 [V(3)=272. cm-1 est.]
Ir(CH2*CH2-)=4.1637 ROSYM=1 [V(3)=1049. cm-1 est] Ir(CH2=CH-)=1.26611
ROSYM=1 [V(3)=2575 cm-1 est] Nu=3270,3246,3168,3164,3154,3146,3129,3025,2957,
1734,1686,1488,1483.1475,1360,1341,1338,1314,1239,1178,1105,1075,1055,1009,991,
964,921,871,795,665,512,456,443,385.216,188 HF298=63.464 kcal HF0=68.59 kcal
REF=Burcat G3B3 calc {HF298=60. kcal REF=Weissman & Benson Prog Energy Comb.
C6H9 A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.29128125E+01 2.49789213E-02-8.89951453E-06 1.42497072E-09-8.47614769E-14 2
2.59056103E+04-3.64451228E+01 4.61356093E+00 2.58846293E-02 4.54508557E-05 3
-8.10845041E-08 3.54678866E-11 2.91520568E+04 1.14181789E+01 3.19361425E+04 4
7493-04-1
C6H9 CYCLOHEXENYL-3 SIGMA=1 STATWT=2 IA=17.4563 IB=17.4772 IC=32.3194
Nu=3196,3187,3160,3087,3060,3052,3041,2976,2974,1533,1522,1506,1503,1467,1419,
1389,1371,1362,1283,1233,1173,1154,1147,1074,1064,1019,963,957,898,869,840,731,
685,602,515,503,431,256,187. HF298=31.422 kcal HF0=38.0 kcal REF=Burcat
G3B3 calc. {HF298=28.6 kcal REF=Luo CRC BDE book 2006 edition; HF298=30. kcal
REF=Weissman & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error
Cp @ 200 K 0.95%
C6H9 1-CycloHexe A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.13323277E+01 2.81990701E-02-1.01386508E-05 1.63781300E-09-9.80945860E-14 2
9.61555288E+03-3.85483471E+01 2.16099562E+00 1.36943982E-02 9.99484967E-05 3
-1.44517419E-07 5.96459936E-11 1.39334953E+04 1.80484569E+01 1.58120741E+04 4
277742-25-3 ???
C6H9 Cyclo-1-penten-4methyl-4-yl Cy C5H6-CH3 SIGMA=2 STATWT=2 IA=11.8557
IB=26.4881 IC=36.7726 Ir=0.5004 ROSYM=3 V(3)=2000. cm-1 Nu=3217,3193,3091,
3047,2963,2958,2955,2943,2940,1699,1517,1508,1499,1494,1438,1390,1388,1300,1266,
1219,1152,1139,1138,1029,990,974,968,938,933,919,806,791,685,574,391,308,224,111
200 K 0.86 %
C6H9 Cy C5H6-CH3 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.23587689E+01 2.70420128E-02-9.77062449E-06 1.58360669E-09-9.50683666E-14 2
1.61870653E+04-4.32405993E+01 3.86577624E+00 7.70961470E-03 1.11177443E-04 3
-1.54635897E-07 6.30017592E-11 2.04657451E+04 1.05842411E+01 2.26673947E+04 4
119225-15-9
C6H9 4-Methenyl-1-Cyclopentene CY-C5H7-CH2* ch(#1)/ch2/ch(/ch2(.))/ch2/ch//1
SIGMA=2 STATWT=2 IA=12.3043 IB=25.1118 IC=34.8771 Ir=0.48178 ROSYM=2
V(3)=1500 cm-1 Nu=3254,3212,3188,3158,3066,3063,3016(2),2930,1702,1525,1518,
1486,1386,1369,1323,1309,1297,1198,1167,1147,1141,1114,1036,992,983,971,931,890,
833,771,712,579,514,404,394,320,103.3 HF298=215.731+/-8. kJ HF0=241.534 kJ
REF=Burcat G3B3 calc {HF298=47.58 kcal REF=Thergas; HF298=49.95 kcal REF=THERM}
C6H9 Cy C5H7-CH2 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.28004531E+01 2.62432567E-02-9.38824650E-06 1.51151443E-09-9.03196262E-14 2
1.94773825E+04-4.50030753E+01 2.25978996E+00 2.10480383E-02 8.16756034E-05 3
-1.28838961E-07 5.49321877E-11 2.38441556E+04 1.71670712E+01 2.59463545E+04 4
850255-47-9
C6H9 1-Cyclopentene-3-Methenyl 1-C5H7-3-CH2* SIGMA=1 STATWT=2 IA=12.3328
IB=25.5338 IC=34.4046 Ir=0.2867 ROSYM=2. V3=280. cm-1 (as in C4H7) Nu=3262,
3215,3190,3160,3116,3071,3057,3016,2998,1694,1529,1512,1487,1392,1357,1329,1327,
1291,1234,1183,1150,1118,1077,1051,987,968,950,926,861,822,758,742,589,499,494,
330,283,122 HF298=212.46 kJ HF0=237.97 kJ REF=Burcat G3B3 calc Max Lst Sq
Error Cp @ 200 K 0.90%.
C6H9 1-C5H7-3-CH2 A04/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1
1.18634484E+01 2.70294846E-02-9.65911211E-06 1.55394507E-09-9.28041069E-14 2
1.93825470E+04-3.85521731E+01 3.57987649E+00 1.12979205E-02 1.00236207E-04 3
-1.44017416E-07 5.95983742E-11 2.33547327E+04 1.30536118E+01 2.55533423E+04 4
N/A
C6H9 1-Methenyl-1-Cyclopentene CY-C5H7-CH2* CALCULATED USING THERGAS
ch2(#1)/ch2/c(/ch2(.))//ch/ch2/1 HF298=29.85 kcal {THERM HF298=35.17 kcal}
All atempts to use G3B3 ended up in transition species.
C6H9-1 S 8/01C 6H 9 0 0G 300.000 5000.000 F 81.13746 1
0.13077980E+02 0.24417660E-01-0.76107300E-05 0.11419440E-08-0.67470450E-13 2
0.81911070E+04-0.46905720E+02-0.59623810E+01 0.70753750E-01-0.46027670E-04 3
0.13313790E-07-0.11235350E-11 0.14037320E+05 0.53699530E+02 1.50210143E+04 4
95896-89-2
C6H9I 3-Iodo-1-Cyclohexene SIGMA=1 STATWT=1 IA=19.24485 IB=120.81473
IC=133.6664 Nu=3176,3144,3106,3087,3071,3049,3045,3024,2999,1695,1513,1507,
1492,1426,1384,1381,1377,1348,1294,1262,1224,1184,1150,1106,1066,1053,1001,995,
930,906,878,829,739,717,577,524,458,324,268,200,190,86.2 REF=B3LYP/6-311G*
HF298=16.5+/-5. kcal REF=Burcat Very Rough Estimate {HF298=16.13 kcal REF=PM3;
HF298=16.68 REF=THERGAS-Benson est} Max Lst Sq Error Cp @ 200 K 0.78%
C6H9I CyHexene3-I A08/05C 6.H 9.I 1. 0.G 200.000 6000.000 B 208.04013 1
1.37186171E+01 2.88259443E-02-1.03831858E-05 1.67941393E-09-1.00674506E-13 2
1.28492265E+03-4.68652571E+01 3.97475016E+00 1.42793424E-02 1.03555742E-04 3
-1.49989737E-07 6.19200179E-11 5.83559728E+03 1.30713396E+01 8.30307499E+03 4
108-72-5
C6H9N3 1,3,5-TriAminoBenzen HF298=22.8 kcal REF=NIST 94 {HF298=34.82 kcal
REF=Green RMG 2013}
693-02-7
C6H10 1-Hexyne HCC-C4H9 SIGMA=1 STATWT=1 IA=5.6312 IB=64.1044 IC=67.6621
Ir(CH3)=0.5214 ROSYM=3. V(3)=900. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. cm-1
Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 REF=Burcat G3B3 HF298=122.3+/-1.2 kJ
REF=Rogers et al JACS 101,(1979),671 {HF298=123.4+/-8. kJ REF=Burcat G3B3}
C6H10 1-Hexyne T02/15C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1
1.25920263E+01 2.80388372E-02-1.00900599E-05 1.62462801E-09-9.69272153E-14 2
8.60224566E+03-3.73619548E+01 3.70967957E+00 3.30843519E-02 3.21846406E-05 3
-6.65353226E-08 2.96251550E-11 1.19658395E+04 1.31017210E+01 1.47092252E+04 4
764-35-2
C6H10 2-Hexyne CH3CC-C3H7 HF298=107.6+/-2.4 kJ REF=Rogers et al JACS 101,
(1979),671
14596-92-0
C6H10 1,3-HEXADIENE SIGMA=1 STATWT=1 IA=5.4844 IB=65.1013 IC=65.7673
Ir(CH3)=0.52230 ROSYM=3 [V(3)=1025 cm-1 Bronstein 2002] Ir(CH2=CH-)=2.98935
ROSYM=1 [V(3)=994 cm-1 REF=Xuedong IJQC 69,(1998)] Ir(C2H5)=4.59592 ROSYM=1
V(3)=980. cm-1 Nu=3245,3163,3151,3139,3131,3122,3114,3069,3047,3016,1737,1689,
1537,1527,1510,1476,1436,1377,1345,1340,1318,1283,1222,1135,1098,1055,1038,990,
959,919,917,872,793,664,500,448,384,262,195 HF298=58.377+/-8 kJ HF0=84.568 kJ.
REF=Burcat G3B3 calc. {HF298=13.4 KCAL REF=Weismann & Benson Prog Energy Comb.
C6H10 1,3-HexadienA09/05C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1
1.22036500E+01 2.83718594E-02-1.01536016E-05 1.62760437E-09-9.68053329E-14 2
9.92055464E+02-3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05 3
-8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03 4
110-83-8
C6H10 (L) Cyclohexene liq. From the tables of Barin 1987 HF298=-103.284 kJ
C6H10 (L) CyHexeneB 5/16C 6.H 10. 0. 0.L 298.150 400.000 C 82.14360 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.71623020E+01-1.75316865E-03 2.51104051E-06 3
0.00000000E+00 0.00000000E+00-1.74833407E+04-7.13716041E+01-1.24221391E+04 4
110-83-8
C6H10 CYCLOHEXENE SIGMA=2 OPT.ISO=2 so STATWT=2. IAIBIC=10.71E-114 NU=3040
2940,2916,2865,2839,1660,1460,1445,1353,1343(2),1240,1222,1140(2),1095,1068,966,
905,812,657,520,392,276,3078,2960,2890,2878,2858,1455,1450,1325,1269,1215,1039,
1009,919,877,719,638,450,165 REF DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437.
HF298=-4.6 KJ. Max Lst Sq Error Cp @ 1300 K 0.65%; @200 K ***1.06%***.
C6H10,cyclo- g 1/93C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1
1.17732584E+01 3.09483545E-02-1.12347470E-05 1.82632297E-09-1.09855802E-13 2
-7.20259047E+03-4.26551390E+01 2.36636823E+00 1.06805227E-02 1.18223934E-04 3
-1.65681286E-07 6.76137946E-11-2.48250573E+03 1.67688051E+01-5.53249680E+02 4
1759-81-5
C6H10 4-Methyl-1-Cyclopentene CH3-C5H7 SIGMA=1 STATWT=1 Ia=12.5123 Ib=26.4939
Ic=35.8841 Ir=0.512363 V(3)=2400 cm-1 ROSYM=3 Nu=3212.5,3187.3103.6(2),3065,
3059,3038,3030,3001(2),1702,1532,1528,1524,1517,1440,1392(2),1350,1325,1312,
1251,1179,1159,1142,1119,1074,999,983,972,944,931,913,822,777,708,576,425,396,
315,254 HF298=2.022 kcal REF= Burcat G3B3 calc {HF298=2.27 kcal REF=Thergas}
{NIST Webbook ~ HF298=3.58 kcal} Max Lst Sq Error Cp @ 200 K 0.91%
C6H10 Cy C5H7-CH A09/04C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1
1.17597909E+01 3.02653241E-02-1.09337044E-05 1.77193386E-09-1.06366036E-13 2
-5.56308227E+03-4.24415838E+01 2.77310355E+00 9.17838384E-03 1.17713565E-04 3
-1.62911323E-07 6.60032485E-11-9.66456768E+02 1.47665739E+01 1.01750410E+03 4
9005-25-8
[C6H10O5]n Starch(cr) same as Cellulose cell SIGMA=1 STATWT=1 calculated from
experimental data of Kabo et al JCT 59,(2013),87 HF298(cr)=-974.1 kJ Max Lst
Sq Error Cp @ 273 K 0.04%.
C6H10O5 Starch cr T 6/15C 6.H 10.O 5. 0.S 200.000 370.000 C 162.14060 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.11734731E+00 4.23411579E-02 1.05347010E-04 3
6.18375358E-08-2.53738647E-10-1.20901286E+05-1.31992759E+01-1.17156633E+05 4
9004-34-6
[C6H10O5]n Cy Cellulose cell Glucopyranose like ring SIGMA=1 STATWT=1 Calculated
by B3LYP/6-31G(d) from cell + H and OH terminators (glucopyranose or fructo-
pyranose structure. H2O values extracted from RRHO calculation of Cp, S and
H-H298 values. HF298=-960.45+/-20. kJ REF=Jessup & Prosen J RES NBS 44,(1950),
387 {HF298=-961.3 kJ REF=Purdue Univ Thermochemical Database for PEP prog;
HF298=-985.0+/-7. kJ REF=Blokhin, Kabo et al J Chem Eng Data 56(9),(2011),3523}
HF298(crystalline)=-2812.40+/-1.7 kJ REF=Colbert HeXihengf Kirklin J Res NBS
86(6),(1981) Max Lst Sq Error Cp @ 1200 K 0.60%
C6H10O5 Cellulose T 6/10C 6.H 10.O 5. 0.G 200.000 6000.000 E 162.14060 1
2.33130225E+01 3.43083933E-02-1.27584611E-05 2.10987074E-09-1.28472368E-13 2
-1.26177509E+05-1.12638666E+02 4.16098795E+00 3.14407020E-02 1.35876557E-04 3
-2.14729304E-07 9.00954106E-11-1.18971617E+05-2.06716162E+00-1.15514925E+05 4
498-07-7 or 644-76-8
C6H10O5 Levoglucosan 1,6-anhydro-beta-D-Glucopyranose (Leucoglucosan) SIGMA=1
STATWT=1 IA=58.2185 IB=68.9678 IC=70.5004 [Ir(OH)=0.14246 ROSYM=1 V3=600.
cm-1 est.]x3 Nu=254,278,308.6,323,353,392.6,461,478,506,574,606.7,625,710.7,
783,832,862,897.6,921,953,992.5,1008,1034,1071,1096,1101,1106,1116,1155,1220,
1228,1261,1277.5,1295,1318,1336,1356,1365,1381,1391,1417,1454.5,1460.5,1471,
1546,3023.5,3054,3075,3095,3129,3135.6,3140,3676,3681,3739 REF=Elke Goos
B3LYP/6-31G(d) HF298=-824.5+/-2.7 kJ REF=Rocha, Riberio Da Silva et al J Chem
Eng Data 58,(2013),1813 {HF298=-789.52+/-12.5 kJ REF=Catoire et al Energy &
Fuel 22(6),(2008),4265} Max Lst Sq Error Cp @ 200 & 6000 K 0.52%.
C6H10O5 Lecoglu T 6/15C 6.H 10.O 5. 0.G 200.000 6000.000 C 162.14060 1
2.12576408E+01 3.37535461E-02-1.20811720E-05 1.94693431E-09-1.16452175E-13 2
-1.09274800E+05-8.77630006E+01 1.02547781E+00 5.39525758E-02 5.79184102E-05 3
-1.24493146E-07 5.63571794E-11-1.02160052E+05 2.48252948E+01-9.91639916E+04 4
16183-00-9
C6H11 1-Hexene-6-yl CH2=CHCH2CH2CH2CH2* SIGMA=1 STATWT=2 IA=13.7894
IB=58.7630 IC=60.6715 Ir(CH2*)=0.2900 ROSYM=1 V(3)=257. est
Ir(CH2=CH-)=2.8357 ROSYM=1 V(3)=1200 cm-1 est. Ir(*CH2CH2-)=5.0872 ROSYM=1
V(3)=1049. cm-1 est Ir(CH2=CHCH2-)=6.62072 ROSYM=1 V(3)=1200. cm-1 est.
Nu=3258,3233,3159,3155,3133,3081,3057,3044,3028,3017,2940,1733,1528,1511,1498,
1487,1476,1403,1384,1343,1330,1316,1247,1213,1191,1097,1053,1044,1035,972,939,
936,895,825,774,642,496,439,427,316,225 HF298=38.839+/-1.9 kcal HF0=45.62 kcal
REF=Burcat G3B3 calc {HF298=39.3 kcal NIST 94 est} Max Lst Sq Error Cp
@ 200 K 0.65%.
C6H11 1ene-6-yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.34689347E+01 2.93407723E-02-1.05597833E-05 1.69865803E-09-1.01266746E-13 2
1.29566669E+04-3.78640667E+01 5.35649510E+00 1.95201537E-02 7.89832938E-05 3
-1.21172346E-07 5.11597188E-11 1.65972774E+04 1.13655159E+01 1.95444321E+04 4
60288-53-1
C6H11 2-Hexene-6-yl CH3CH=CHCH2CH2CH2* SIGMA=1 STATWT=2 IA=5.3638 IB=67.8736
IC=68.8831 Ir(*CH2-)=0.288 ROSYM=1 V(3)=257. est Ir(CH3)=0.51556 ROSYM=3
V(3)=780. cm-1 est Ir(*C2H4-)=4.809 ROSYM=1 V(3)=1200. cm-1 est
Ir(CH3CH=CH_)=4.19524 ROSYM=1049. cm-1 V(3)=1049. cm-1 est Nu=3260,3162,3138,
3123,3112,3074.5(2),3050,3029,3010,2934,1760,1523,1516,1510,1500,1486,1442,1398,
1362,1346,1310,1303,1216,1143,1100,1093,1080,1073,1014,992,927,884,781,751,539,
456,389,314,284,215 HF298=36.774+/-1.9 kcal HF0=43.47 kcal REF=Burcat G3B3
calc {HF298=36.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58%.
C6H11 2-ene-6-yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.27605793E+01 3.01168355E-02-1.08197236E-05 1.73977051E-09-1.03692791E-13 2
1.22100274E+04-3.54020393E+01 6.23788522E+00 1.86370994E-02 7.02342856E-05 3
-1.04621010E-07 4.32055091E-11 1.53829414E+04 5.23415999E+00 1.85052897E+04 4
188662-48-8
C6H11 RAD trans-3-HEXENE-6-YL CH3CH2CH=CHCH2CH2* SIGMA=1 STATWT=2 IA=8.4509
IB=60.7525 IC=64.3746 Ir(CH3)=0.5226 ROSYM=3 V(3)=1773.cm-1 Ir(CH2*)=0.29068
ROSYM=1 V(3)=257. cm-1 Ir(*CH2-CH2-)=4.25007 ROSYM=1 V(3)=1049. cm-1
Ir(CH3CH2-)=4.62347 ROSYM=1 V(3)=1049. cm-1 Nu=3267,3165,3140,3124,3120,3111,
3067,3046,3022,3018,2952,1761,1537,1528,1511,1488,1483,1436,1391,1362,1341,1330,
1292,1227,1148,1113,1097,1083,1033,1012,997,915,840,800,780,502,461,407.5,270,
202 HF298=36.936+/-1.9 kcal HF0=43.78 kcal REF=Burcat G3B3 calc {HF298=34.
kcal REF=Weisman & Benson Prog Energ Comb. Sci 15,(1989),273.} Max Lst Sq
Error Cp @ 6000 K 0.57%.
C6H11 3-ene-6yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.33625885E+01 2.96436808E-02-1.06633691E-05 1.71602022E-09-1.02335391E-13 2
1.20158790E+04-3.93326138E+01 5.59157708E+00 1.95048737E-02 7.53690243E-05 3
-1.14012165E-07 4.75032751E-11 1.55897538E+04 8.14490073E+00 1.85868108E+04 4
120303-49-3
C6H11 2-METHYLENE-1-PENTEN RADICAL CH2=C(CH2*)C3H7 SIGMA=1 STATWT=2 IA=11.4324
Ir(CH2*)=0.28542 ROSYM=1 V(3)=257. cm-1 Ir(C2H5-)=4.6966 ROSYM=1 V(3)=1049.
cm-1 Ir(CH2=C(CH2*)-)=5.22857 ROSYM=1 V(3)=1049. cm-1 Nu=3255,3253,3169,3162,
3112,3108,30833061,3044,3040,3034,1556,1540,1529,1526,1515(2),1440,1405,1388,
1377,1331,1314,1258,1122,1099,1060,1049,994,924,886,869,794,759,753,592,556,
546.5,455,405.5,323 HF298=22.788+/-1.9 kcal HF0=29.95 kcal REF=Burcat G3B3
calc {HF298=22.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K & 6000 K
0.58%.
C6H11 1-ene2M-YL A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.35236225E+01 2.93883533E-02-1.05716798E-05 1.70239749E-09-1.01591371E-13 2
4.80822757E+03-4.14343179E+01 3.00563392E+00 3.26389745E-02 5.08487031E-05 3
-9.38814873E-08 4.13292780E-11 8.83724196E+03 1.87641384E+01 1.14673014E+04 4
60288-50-8
C6H11 2-METHYL-1-PENTENE-5-YL RADICAL CH2=C(CH3)C3H6* ESTIMATED TO 1500 K
USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS
HF298=35.8 KCAL {Warning! Attempts to calculate G3B3 values ended up in
transition states} Max Lst Sq Error Cp @ 500 K 0.38%.
C6H11 2M-1ENE-5YL T11/95C 6H 11 0 0G 298.150 5000.000 E 83.15334 1
0.14332084E+02 0.29125927E-01-0.10865216E-04 0.19028973E-08-0.12681084E-12 2
0.11021737E+05-0.46268468E+02 0.28792433E+01 0.40613348E-01 0.24127870E-04 3
-0.61187151E-07 0.27837372E-10 0.15246181E+05 0.17899962E+02 0.18015157E+05 4
120303-49-3
C6H11 2-METHYLENE-2-PENTENE trans RADICAL CH3C(CH2*)=CHC2H5 SIGMA=1 STATWT=2
Ir(CH3)=0.5217 ROSYM=3 V(3)=1129 cm-1 Ir(CH2*)=0.28374 ROSYM=1 V(3)=257 cm-1
Ir(C2H5)=4.7706 ROSYM=1 [V3=1049. cm-1 est] Nu=3262,3178,3149,3126,3122,3114,
3104,3090,3046(2),3014,1561,1539,1527,1525,1523,1519,1493,1439,1432,1365,1355,
1308,1278,1152,1117,1074,1069,1021,996,921,863,773,764,737,552,514,488,430,361,
310 HF298=21.713+/-1.9 kcal HF0=28.95 kcal REF=Burcat G3B3 Vrot by Benson
C6H11 2M-YL-2ENE A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.22192185E+01 3.04565109E-02-1.08745741E-05 1.74508562E-09-1.03950204E-13 2
4.69640353E+03-3.50603370E+01 3.63027734E+00 2.78605250E-02 5.48191213E-05 3
-9.22108921E-08 3.93432592E-11 8.28499175E+03 1.54759619E+01 1.09263435E+04 4
24389-73-9
C6H11 2-METHYL-2-PENTENE-5-YL RADICAL CH3C(CH3)=CHC2H4* Estimated to 1500 K
USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS
HF298=33.9 KCAL Max Lst Sq Error Cp @ 1500 K 0.36%. {WARNING attempts to
calculate G3B3 ended up in transition states species}
C6H11 2M-2ENE-5YL T11/95C 6H 11 0 0G 298.150 5000.000 E 83.15334 1
0.12977914E+02 0.30699396E-01-0.11544244E-04 0.20325566E-08-0.13596284E-12 2
0.10444175E+05-0.39319934E+02 0.50011464E+01 0.18999758E-01 0.79270344E-04 3
-0.11764308E-06 0.48290683E-10 0.14232811E+05 0.98591862E+01 0.17059045E+05 4
386702-48-3
C6H11 2-METHYL-2-PENTENE-4-YL RADICAL (CH3)2C=CHCH*CH3 SIGMA=1 STATWT=2
IA=11.2847 IB=46.9367 IC=56.6688 [Ir(CH3)=0.515754 ROSYM=3 V(3)=778 cm-1]x2
Ir(CH3)=0.513094 ROSYM=3 V(3)=419. cm-1 Nu=3174,3140,3124,3113,3107,3048,3045,
3037,3014,3010,3002,1558,1543,1516,1513,1508,1505,1497,1448,1443,1435,1428,1359,
1273,1233,1116,1081,1064,1039,1011,980,948,936,819,733,524,425,401,346,238,198
HF298=17.426+/-1.9 kcal HF0=24.27 kcal REF=Burcat G3B3 V(3) Benson's formula
{SIGMA(Total)=27 HF298=13.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K
0.64%.
C6H11 2M-2ene4yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.15464940E+01 3.22525680E-02-1.17193892E-05 1.89817435E-09-1.13683723E-13 2
2.75708577E+03-3.24744443E+01 7.15573896E+00 1.34674499E-02 7.38540091E-05 3
-9.94466642E-08 3.88336296E-11 5.56268067E+03-2.10097996E+00 8.76905362E+03 4
N/A
C6H11 2-METHYL-4-PENTENE-3-YL RADICAL (CH3)2CHCH*CH=CH2 SIGMA=1 STATWT=2
Ir(CH2=CH)=2.9734 ROSYM=1 V(3)=2000. cm-1 Ir(CH2=CH-CH*-)=7.729127 ROSYM=1
V(3)=1868. cm-1 HF298=21.805+/-1.9 kcal HF0=28.66 kcal REF=Burcat G3B3 calc
V(3) Benson's formula {SIGMA(Total)=9 HF298=18.1 kcal REF=NIST 94} Max Lst
Sq Error Cp @ 6000 0.54%.
C6H11 2M-4en3yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.56644556E+01 2.83277423E-02-1.01656596E-05 1.63515295E-09-9.75533048E-14 2
3.58552903E+03-5.45844939E+01 3.41120809E+00 3.77072862E-02 4.07702069E-05 3
-8.40649398E-08 3.75403765E-11 8.06781961E+03 1.43676791E+01 1.09726394E+04 4
N/A
C6H11 2-METHYL-1-PENTENE-4-YL RADICAL CH2=C(CH3)CH2CH*CH3 SIGMA=1 STATWT=2
Ir(CH3)=0.52065 ROSYM=3 V(3)=879 cm-1 Ir(CH3CH*-)=4.53597 ROSYM=2
V(3)=1049. cm-1 Ir(CH2=C(CH3)-)=5.2778 ROSYM=1 V(3)=7320. cm-1 Nu=3231,3172,
3155,3127,3081,3048,3032,3003,2958,2949,1738,1527,1516,1508,1504,1492,1470,
1437.5(2),1414,1324,1304,1207,1149,1129,1075,1051,1003,993,926,918,899,824,725,
538,459,447,385,330,206 HF298=32.723+/-1.9 kcal HF0=39.63 kcal REF=Burcat G3B3
calc V(3) Benson's formula {SIGMA(Total)=9 HF298=32.4 kcal REF=NIST 94} Max
C6H11 1en-2M4yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.21446028E+01 3.14688351E-02-1.13442729E-05 1.82084771E-09-1.08228214E-13 2
1.02900824E+04-3.43984793E+01 5.47596358E+00 2.16998362E-02 6.37297729E-05 3
-9.68447154E-08 3.99209272E-11 1.34790988E+04 6.78005637E+00 1.64667590E+04 4
3170-58-9
C6H11 Cyclohexyl Radical SIGMA=2 STATWT=2 IA=18.6303 IB=19.4845 IC=34.0506
Nu=3181,3078,3073,3069,3063(2),3032(2),3017,2920,2914,1532,1519,1517,1502,1498,
1412,1407,1399,1377,1363,1357,1307,1296,1268,1166,1138,1123,1106,1064,1039,1023,
935,881,878,861,812,789,611,459,437,385,331,215,177 HF298=18.126+/-1.9 kcal
REF=Burcat G3B3 calc {HF298=18.0 kcal REF=Tsang "Shock Tubes in Chemistry edited
A. Lifshitz 1981; HF298=16.3+/-1.7 kcal REF=NIST 94} Max Lst Sq Error Cp @
200 K 0.90% and @ 1300 K ).64%.
C6H11 Cyclohexyl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1
1.12404984E+01 3.36561705E-02-1.21056416E-05 1.95588984E-09-1.17152247E-13 2
2.56382321E+03-3.94448686E+01 3.79371262E+00 4.21885696E-03 1.33519603E-04 3
-1.78159024E-07 7.12566162E-11 6.94149226E+03 1.08152587E+01 9.12130528E+03 4
22499-63-4
C6H11+ Cyclohexylium (Cyclohexyl cation) SIGMA=2 STATWT=1 IA=18.6283
IB=19.1991 IC=34.1394 Nu=3162,3131(2),3125,3078,3074,3048,3024,3020,2860,2847,
1528,1522,1519,1490,1429,1409,1389,1383,1361,1349,1315,1310,1251,1248,1211,1134,
1127,1063,1042,1012,1003,923,885,873,828,813,739,601,526,455,351,295.5,174,159
C6H11+ CyHexyl+ T02/15C 6.H 11.E -1. 0.G 298.150 6000.000 B 83.15099 1
1.14808747E+01 3.34081008E-02-1.20087075E-05 1.93942340E-09-1.16132959E-13 2
8.58470414E+04-4.09115890E+01-2.13355781E+00 4.97386507E-02 1.67575104E-05 3
-5.35950579E-08 2.39360131E-11 9.07806508E+04 3.49183771E+01 9.24086956E+04 4
138804-99-6
C6H11- Cyclohexane ion (Cyclohexyl anion) SIGMA=2 STATWT=1 IA=18.5765
IB=19.6405 IC=32.3882 Nu=3101,2998(2),2977,2957,2951,2931,2910,2900.2543,2481,
1529,1514,1505,1495,1481,1394,1387,1380,1356,1337,1309,1285,1261,1251,1159,1129,
1124,1102,1051,1037,1010,957,894,856,853,811,790,739,556,461,443,311,235.5,73
HF298=101.37+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.76%
C6H11- CyHexyl- T02/15C 6.H 11.E 1. 0.G 298.150 6000.000 B 83.15209 1
1.14528320E+01 3.40572430E-02-1.23878487E-05 2.01641002E-09-1.21398910E-13 2
5.44387284E+03-4.12210303E+01-2.31990167E+00 4.70896675E-02 2.55856226E-05 3
-6.16801689E-08 2.63420179E-11 1.06740319E+04 3.65148220E+01 1.21919334E+04 4
626-62-0
C6H11I Iodocyclohexane SIGMA=1 STATWT=1 Ia=19.71313 Ib=127.8641 Ic=142.37162
Nu=3103,3086,3079,3065,3060,3059,3037,3035,3017,3013,3009,1521,1508,1502(2),
1498,1393,1390,1384,1374,1369,1339,1304,1295,1290,1208.6(2),1123,1103,1088,1065,
1034,1003,932,892,891,852,808,798,649,488,440,416,311,229,210,190,112
HF298=-50.0+/-4.7 kJ HF0=-11.926 kJ REF=Pedley Naylor & Kirby 1986
{HF298=-14.1 kcal REF=NIST 94.; HF298=-6.63 kcal REF=PM3} Max Lst Sq Error
Cp @ 200 K 0.79%.
C6H11I A08/05C 6.H 11.I 1. 0.G 200.000 6000.000 B 210.05601 1
1.35564987E+01 3.43152462E-02-1.23552838E-05 1.99766653E-09-1.19717263E-13 2
-1.34081288E+04-4.75544759E+01 4.95588995E+00 6.24026007E-03 1.36950270E-04 3
-1.85303576E-07 7.45515658E-11-8.64749115E+03 9.04456000E+00-6.01358348E+03 4
121648-98-4
C6H11O2 Caproyl Radical (Hexanoic acid Radical) C5H11C(O)O* SIGMA=1 STATWT=2
IA=21.2933 IB=89.4868 IC=108.1781 Ir(-COO)=5.365 ROSYM=1 V(3)=3147. cm-1
Ir(CH3)=.3865 ROSYM=3 V(3)=1240. cm-1 Ir(-CH2COO)=18.1945 ROSYM=1 V(3)=3000.
cm-1 Ir(C2H5-)=31.630 ROSYM=1 V(3)=2575. cm-1 Nu=3115,3109,3097,3076,3064,
3054,3044(2),3041,3030,3016,1598,1542,1532,1530,1520,1516,1484,1443,1427,1405,
1351,1346(2),1306,1277,1241,1167,1145,1130,1071,1054,1021,985,928,889,860,768,
739,618,530,506,396,311,248.6,212,137 HF298=-278.4 kJ REF=Burcat Catoire's
method {HF298=-279.3 kJ REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.68%
C6H11O2 Caproyl R T08/08C 6.H 11.O 2. 0.G 200.000 6000.000 B 115.15034 1
1.74898472E+01 3.23572344E-02-1.20639382E-05 1.99196097E-09-1.21011962E-13 2
-4.21480961E+04-6.12606553E+01 6.96271118E+00 1.41212682E-02 1.11861085E-04 3
-1.55639521E-07 6.23485497E-11-3.68973597E+04 4.65811613E+00-3.34836328E+04 4
13269-52-8
C6H12 trans-HEXENE-3 C2H5CH=CHC2H5 SIGMA=2 STATWT=1 IA=6.2922 IB=67.4988
IC=69.3795 [Ir(CH3)=0.5218 ROSYM=3 V(3)=1200. cm-1]x2 [Ir(C2H5)=4.7098
ROSYM=2 V(3)=830. cm-1]x2 Nu=3126,3120(2),3118,3111(2),3066.6(2),3045(2),
3017(2),1754,1537(2),1527.5(2),1511.5(2),1434(2),1402,1354,1344,1337,1301,1280,
1198,1125,1097.5(2),1052,1016(2),913(2),841,802,761,484,470,328,321,240
HF298=-12.053 kcal REF=Burcat G3B3 calc. {HF298=-12.7 kcal REF=Weissman &
Benson 1989; HF298(sol)=19.72+/-0.3 kcal REF=Wiberg & Wasserman JACS 103,
(1981),6563}. Max Lst Sq Error Cp @ 6000 K 0.61%.
C6H12 trans 3-HE A03/05C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.22026584E+01 3.33112698E-02-1.19842937E-05 1.92997393E-09-1.15175007E-13 2
-1.24462369E+04-3.80004425E+01 5.32120633E+00 2.06273139E-02 7.37584289E-05 3
-1.08945044E-07 4.45825285E-11-9.02450060E+03 5.13145237E+00-6.06376082E+03 4
592-41-6
C6H12 1-HEXENE SIGMA=1 STATWT=1 IA=7.707 IB=60.7874 IC=62.8526
Ir(CH3)=0.52172 ROSYM=3 V(3)=340. Ir(C2H5)=4.5959 ROSYM=1 V(3)=994. cm-1
Ir(CH2=CH-)=2.857 ROSYM=1 V(3)=1200. cm-1 Ir(C3H7)=5.9 ROSYM=1 V(3)=1200.
Nu=3233,3155,3133,3114,3108,3077,3062,3055,3044,3029,3024,3019.5,1733,1538,1533,
1525,1518,1508,1476,1443.5,1406,1396,1350.6,1333,1330,1291,1253,1203,1127,
1083.5,1061,1036,994,958,935.5,930.5,888,798,754,641,455.7,428.5,313,267.8
HF298=-9.419+/-2 kcal REF=Burcat G3B3 {HF298=-41.95 kJ HF0=-11.06 REF=TRC4/87;
HF298(liq)=-73.+/-3 kJ REF=Webbook 2010} Max Lst Sq Error Cp @ 200 K 0.69%.
C6H12 1-Hexene T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.22080929E+01 3.32790650E-02-1.19875911E-05 1.92939941E-09-1.15062647E-13 2
-1.12223522E+04-3.43171769E+01 6.59375238E+00 5.81209593E-03 1.17056541E-04 3
-1.57671202E-07 6.35227163E-11-7.71664325E+03 4.70097229E+00-4.73979778E+03 4
763-29-1
C6H12 2-METHYL-1-PENTEN SIGMA=1 STATWT=1 IA=12.2065 IB=46.3504 IC=53.4781
[Ir(CH3)=0.52172 ROSYM=3 V(3)=340. cm-1]x2 Ir(C2H5)=4.5959 ROSYM=1 V(3)=994.
cm-1 Ir(C3H7)=5.9 ROSYM=1 V(3)=1200. cm-1 Nu=3229,3154,3125,3112,3108,3082,
3078,3060,3042,3040,3033,3009,1735,1540.5,1529.5,1527,1524,1516,1506,1472,1442,
1403,1345,1329,1312,1270,1142,1126,1078,1053,1025,995,924,915,892,830,756,723,
534,451,400,320.6,247 HF298=-13.262+/-2 kcal REF=Burcat G3B3 {HF298=-14.19
kcal REF=STULL WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K
0.62%
C6H12 2-Me-1-Pen T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.15866180E+01 3.38174220E-02-1.21775653E-05 1.96349448E-09-1.17302261E-13 2
-1.29508532E+04-3.17956882E+01 7.32654143E+00 2.24057602E-03 1.19029865E-04 3
-1.54678347E-07 6.11540315E-11-9.73197010E+03 5.01122875E-01-6.67315621E+03 4
625-27-4
C6H12 2-METHYL-2-PENTEN SIGMA=1 STATWT=1 IA=12.9587 IB=45.4263 IC=52.8319
cm-1 Nu=3145,3126,3120,3117,3111,3085.6,3070,3065,3045,3030,3022,3017.5,1756,
1538,1529,1527,1521.5,1520,1509,1502,1451,1441,1434,1409,1354,1306,1244,1154,
1119,1104,1093,1033,1025,975,925,867,830.5,757,514,484,411,361,312,216.8
HF298=-14.342+/-2. kcal {HF298=-15.98 kcal REF=STULL WESTRUM & SINKE 1987
CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.62%.
C6H12 2Me-2-Pente T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.07253352E+01 3.46133915E-02-1.23985588E-05 1.99405975E-09-1.18968236E-13 2
-1.32194553E+04-2.81050813E+01 8.96524961E+00-7.30015904E-03 1.33400236E-04 3
-1.62499260E-07 6.22491935E-11-1.04524950E+04-7.69362144E+00-7.21713342E+03 4
691-38-3
C6H12 4-METHYL-2-PENTEN cis(Z) SIGMA=1 STATWT=1 IA=14.8083 IB=42.8609
IC=46.8016 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340 vm-1]x3 Ir(CH3CH=CH-)=4.19524
ROSYM=1 V(3)=1049 cm-1 Nu=3250,3131,3119,3116.4(2),3106,3099,3075,3053,3041,
3037,3033,1748,1539,1532,1522,1520(2),1515,1461,1442,1435,1422,1354,1347,1306,
1200,1196,1128,1076,1073,1016,971,968,940,915,830,753,590,501,421,342,259,241.5
HF298=-12.794+/-2 kcal REF=Burcat G3B3 {HF298=-13.73 kcal REF=STULL WESTRUM &
SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.61%
C6H12 4Me2en-cis T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.09181044E+01 3.43503335E-02-1.22729205E-05 1.97006798E-09-1.17373540E-13 2
-1.25010492E+04-2.92799040E+01 8.98380194E+00-8.70700195E-03 1.40050497E-04 3
-1.71776863E-07 6.62977780E-11-9.65884902E+03-7.71073363E+00-6.43815402E+03 4
674-76-0
C6H12 4-METHYL-2-PENTEN TRANS SIGMA=1 STATWT=1 IA=12.4983 IB=45.6513
IC=53.6008 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340 vm-1]x3 Ir(CH3CH=CH-)=4.19524
ROSYM=1 V(3)=1049 cm-1 Nu=3161,3118,3117,3113,3112,3108(2),3073,3046,3040,
3028,2956,1756,1542,1533,1523(2),1520,1510,1446,1442,1426,1384,1361,1346,1331,
1218,1165,1139,1081,1079,1022,1012,976,943,925,824,791,575,439,399,337.5,282.6,
241.3 HF298=-13.597+/-2 kcal REF=Burcat G3B3 {HF298=-14.69 kcal REF=STULL
WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.62%.
C6H12 4Me2en transT10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.08919408E+01 3.44485643E-02-1.23252976E-05 1.98033714E-09-1.18062755E-13 2
-1.29079224E+04-2.91075790E+01 9.28609270E+00-1.03556799E-02 1.43042739E-04 3
-1.73929507E-07 6.68338370E-11-1.01022167E+04-8.99590794E+00-6.84223700E+03 4
110-82-7
C6H12(L) Cyclohexane liq From Barin's tables 1987 HF298=-156.231 kJ Max Lst
Sq Error Cp @ 300 K 0.0001%.
C6H12(L) CyHexane B 5/16C 6.H 12. 0. 0.L 298.150 353.400 C 84.15948 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.88011442E+01 1.18749990E-04-1.82219490E-07 3
0.00000000E+00 0.00000000E+00-2.43993926E+04-8.25714889E+01-1.87901632E+04 4
110-82-7
C6H12 CYCLOHEXANE SIGMA=6 IAIBIC=13350. Nu=2936,2853,1465,1158,802,384,
1380,1150,1100,1350,1100,2914,2863,1457,1039,522,2924(2),2895(2),1445(2),
1347(2),1268(2),1029(2),785(2),427(2),2934(2),2863(2),1457(2),1346(2),1260(2),
906(2),862(2),241(2) (T0=1925. SIGMA=4 STATWT=1)x2 HF298=-123.3 kJ HF0=-83.7
kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 {HF298=-122.083+/-0.67 kJ
REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.98%.
C6H12,cyclo- g 6/90C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.32145970E+01 3.58243434E-02-1.32110852E-05 2.17202521E-09-1.31730622E-13 2
-2.28092102E+04-5.53518322E+01 4.04357527E+00-6.19608335E-03 1.76622274E-04 3
-2.22968474E-07 8.63668578E-11-1.69203544E+04 8.52527441E+00-1.48294969E+04 4
96-37-7
C6H12(L) MethylCycloPentane Liq Data from Barin 87 Tables. HF298=-137.7+/-0.71
kJ REF=Good & Smith J Chem Eng Data 14,(1969),102 Max Lst Sq Error Cp @ 300 K
0.17%
C6H12(L) MeCyPentaT 5/16C 6.H 12. 0. 0.L 298.150 344.000 C 84.15948 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-9.04462276E+01 1.06609527E+00-1.65985390E-03 3
0.00000000E+00 0.00000000E+00-2.23152744E+04 3.96014426E+02-1.65614089E+04 4
96-37-7
C6H12 MethylCycloPentane C5H9-CH3 SIGMA=2 STATWT=1 IA=13.5018 IB=28.8569
IC=38.2852 Ir(CH3)=0.51556 ROSYM=3 V(3)=280 cm-1 Nu=3111,3105,3100,3093,
3088,3081,3073,3051,3035,3027.2(2),3001,1534,1516,1511,1508.7(2),1499,1426,1399,
1360,1344,1337,1327,1305,1268,1253,1221,1209,1162,1162,1104,1050,1022,997,983,
933,918,891,853,818,758,628,530,427,302.5,235,178,[28.45 int. rot]
HF298=-105.855+/-8 kJ REF=Burcat G3B3 {HF298=-106.0 kJ REF=Good & Smith
J Chem Eng Data 14,(1969),102} Max Lst Sq Error Cp @ 200 K ***1.08%***
C6H12 MeCyPentane T 5/16C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.07588155E+01 3.61386690E-02-1.29570178E-05 2.08890343E-09-1.24928634E-13 2
-1.93090688E+04-3.69682901E+01 5.67969264E+00-1.12527680E-02 1.77243764E-04 3
-2.23885831E-07 8.81195844E-11-1.50897069E+04 3.67187719E+00-1.27313576E+04 4
4806-61-5
C6H12 EthylCycloButane C2H5-Cy-C4H7 SIGMA=1 STATWT=1 A=0.241 B=0.076
C=0.067 Ir(CH3)=0.52063 ROSYM=3 V(3)=280. cm-1 Ir(C2H5)=4.39311 ROSYM=2
V(3)=1100. cm-1 Nu=3125,3112,3107(2),3098,3073,3062,3056(2),3043,3037,3019,
1538(2),1530,1517,1512,1506,1439,1410,1360,1321,1302,1295,1275,1270,1257,1206,
1199,1146,1084,1034,1009,1000,961,940,929,862,818,775,759,684,418,363,247,212
REF=NIST CCCBDB 2014 HF298=-27.7+/-0.7 kJ REF=Good Hallman Can J. Chem 61,
(1983),503 {HF298=-26.3+/-1.1 kJ REF=Good, Moore et al JCT 6,(1974),303}
Max Lst Sq Error Cp @ 6000 K 0.63% & @ 200 K ***1.03%***
C6H12 EthCyButan T 8/14C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1
1.12132983E+01 3.52594451E-02-1.26730938E-05 2.04299774E-09-1.22094419E-13 2
-9.90127750E+03-3.63918379E+01 6.05993450E+00-8.52600865E-03 1.67658822E-04 3
-2.14566196E-07 8.50940004E-11-5.85674616E+03 3.72487447E+00-3.33152525E+03 4
280-57-9
C6H12N2 Triethylenediamine N(-CH2CH2-)3N SIGMA=3 STATWT=1 IA=31.6711
IB=IC=33.71 Nu=3100(2),3093,3076(2),3073,3050.2,3042(2),3037,3034(2),1508,1505,
1504(2),1495.5(2),1392,1366,1357.2(2),1350.7(2),1335.3(2),1332.6(2),1269,
1210.5(2),1199,1081,1079,1041.5(2),1032,996,962,896(2),833.4(2),812.4(2),764,
610,590.1(2),428.5(2),346,340,113 HF298=95.650+/-8 kJ REF=Burcat G3B3
{HF298=90.4+/-6.7 kJ REF=Rapport Westrum Andrews JACS 93,(1971),4363-4365}
Max Lst Sq Error Cp @ 200 K ***1.3%*** @ 1300 K 0.65%.
C6H12N2 Triethy T 6/16C 6.H 12.N 2. 0.G 200.000 6000.000 B 112.17296 1
1.39144838E+01 3.95565698E-02-1.42932500E-05 2.31672443E-09-1.39083258E-13 2
3.26878769E+03-5.76045004E+01 2.32656851E+00 6.35769112E-03 1.73185744E-04 3
-2.36032680E-07 9.55181208E-11 9.41905455E+03 1.74368647E+01 1.15040362E+04 4
108-93-0
C6H12O Cyclohexanol chair SIGMA=2 STATWT=1 IA=19.6603 IB=37.8389 IC=52.4656
Ir(OH)=0.13967 ROSYM=1 V(3)=1200. cm-1 Nu=3735,3091,3080.5,3074.3(2),3063,
3041,3029,3024(2),3019,2952,1540,1524,1518(2),1513,1458,1418,1401,1398,1384,
1367,1355,1312,1298,1291,1267,1193,1166,1110,1098,1088.5,1059,1040,990,941.5,
904,901,855,802,799,558,476,456,406,344,334,299,230 HF298=70.052+/-2. kcal
REF=Burcat G3B3 {HF298=70.40 kcal REF=Stull Westrum & Sinke 1969} Max Lst Sq
Error Cp @ 1300 K 0.80%.
C6H12O Cyclohexa T12/11C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1
1.33838596E+01 3.64055902E-02-1.30423213E-05 2.10192407E-09-1.25689082E-13 2
-4.27691408E+04-5.10997505E+01 2.34802228E+00 1.92215008E-02 1.16646650E-04 3
-1.68729323E-07 6.92365140E-11-3.75355446E+04 1.70759153E+01-3.52513339E+04 4
592-90-5
C6H12O Oxepane SIGMA=2 STATWT=1 IA=25.8523 IB=27.7428 IC=47.0073 Nu=3088,
3085,3076,3069,3064,3061.5,3076,3064,3061.5,3040.5,3030,3064,3061.5,3040.5,3030,
3036,3023,2999,2978,1542,1530.5,1522,1520,1514,1503.5,1450,1428,1417,1407,1400,
1382,1351,1324,1297,1286,1254,1221,1176,1148,1131,1053.5,1048,1023,998,935,895,
851,772,756,577,301,171,98.41 HF298=-224.53+/-8. kJ REF=Burcat G3B3
{HF298=-220. kJ estimated REF=Dorofeeva Thermochim. Acta 200,(1992),121} Max
C6H12O Oxepane T12/11C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1
1.21249520E+01 3.83512610E-02-1.38267574E-05 2.23752201E-09-1.34170977E-13 2
-3.42824584E+04-4.46749492E+01 4.98371540E+00-1.76673739E-03 1.62591223E-04 3
-2.09432185E-07 8.23767907E-11-2.94729816E+04 6.49280254E+00-2.70041159E+04 4
2144-41-4
C6H12O 2,5-DimethylTetraHydroFuran SIGMA=2 STATWT=1 IA=17.4447 IB=40.3465
IC=47.3814 [Ir(CH3)=0.51657 ROSYM=3]x2 V(3)=200. cm-1 V(3)=1200. cm-1
Nu=3129(2),3118,3113(2),3107,3068(2),3045.5(2),3037(2),1534,1527(2),1522,1517,
1510,1435.1(2),1414,1398,1384,1347,1344,1323,1233,1231,1185,1139.5(2),1080,1066,
1048,984.5,965,943,907,885,801,798,714,657,449,395,368,308,248,242
C6H12O 2,5-BiMeHF T10/14C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1
1.31807573E+01 3.61546522E-02-1.29512101E-05 2.08679798E-09-1.24756613E-13 2
-3.88979099E+04-4.80655962E+01 4.92421536E+00 6.62192802E-03 1.39383387E-04 3
-1.88392593E-07 7.58093032E-11-3.42201692E+04 6.84361575E+00-3.15627557E+04 4
142-62-1
C6H12O2 Hexanoic (Caproic) acid C5H11COOH SIGMA=1 STATWT=1 IA=11.5515
IB=130.1663 IC=139.1324 Ir(CH3)=0.51547 ROSYM=3 V(3)=411.cm-1 Ir(OH)=.13967
ROSYM=1 V(3)=279.7 cm-1 Ir(COOH)=7.25838 ROSYM=1 V(3)=272.cm-1 Nu=3727,3114,
3107,3101,3064,3060,3048,3042,3036,3031,3019,3010,1882,1542,1530.3(2),1519,1514,
1497,1442,1430,1417,1366,1353,1345,1312(2),1275,1242,1167,1143,1130,1074,1066,
1024,987,922,872,868,774,739,648,577,512,465,406,303,248,227,141,122
HF298=-498.2+/-8. kJ REF=Burcat G3B3 calc {HF298=-513.+/-2 kJ REF=Cox &
Pilcher 1970; HF298=-123.0+/-0.5 kcal REF=Osmont et al IJCK 39,(2007),481;
HF298=-122.5+/-0.6 kcal REF=Fenwick Harrop Head JCT 10,(1978),687}
HF298(liq)=-581.8+/-2. kJ REF=Cox & Pilcher 1970. Max Lst Sq Error Cp @
6000 K 0.61%
C6H12O2 Caproic acT01/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1
1.46941620E+01 3.69222180E-02-1.32903968E-05 2.14753504E-09-1.28618778E-13 2
-6.76910877E+04-4.76096538E+01 8.60061113E+00 6.85614684E-05 1.44867152E-04 3
-1.86132195E-07 7.29407696E-11-6.34338368E+04-3.24945069E+00-5.99200213E+04 4
624-24-8
C6H12O2 Pentanoic (Valeric) acid methyl ester C4H9COOCH3 SIGMA=1 STATWT=1
IA=18.3011 IB=99.3779 IC=116.0796 [Ir(CH3)=.52574 ROSYM=3 V(3)=340]x2
Ir(CH3O-)=4.04352 ROSYM=1 V(3)=900. cm-1 Ir(C2H5-)=5.69478 ROSYM=1
V(3)=3147.8 cm-1 Ir(-COOCH3)=13.2174 ROSYM=1 V(3)=2575. cm-1 Nu=3162,3114(2)
,3112,3099,3060(2),3046(3),3030,3020,1847,1541,1529.5(2),1525(2),1514,1506,1486,
1443,1429,1395,1346,1334,1312,1252,1239,1177,1166,1137,1130,1091,1079,1036,951,
923,838,820,741,595,547,541,404,311,252,250,190 HF298=-448.887 kJ REF=Burcat
G3B3 calc {HF298=-472.+/-2. kJ REF=Cox & Pilcher 1970; HF298=-485.8 kJ
REF=Osmont et al IJCK 39,(2007),481} HF298(liq)=-514.2+/-7.1 kJ REF=Cox &
Pilcher 1970 Max Lst Sq Error Cp @ 1300 K 0.68%.
C6H12O2 MeValere T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1
1.58378240E+01 3.59717328E-02-1.32768107E-05 2.17509303E-09-1.31371100E-13 2
-6.21465723E+04-5.16852808E+01 9.94009566E+00-1.94237664E-03 1.43058991E-04 3
-1.79758128E-07 6.92778856E-11-5.78022694E+04-7.90691578E+00-5.39835743E+04 4
105-54-4
C6H12O2 EthylButyrate Ethyl Butanoate CH3CH2C(O)OC2H5 SIGMA=1 STATWT=1
IA=21.2933 IB=89.4868 IC=108.1781 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340. aver]x2
Ir(C2H5-C)=5.1599 ROSYM=1 V(3)=3147. cm-1 Ir(C2H5-O)=6.158 ROSYM=1
V(3)=272 cm-1 Ir(C2H5-OC(O)-)=9.3889 ROSYM=1 V(3)=2575. cm-1 Nu=3146,3135,
3117(2),3086(2),3070,3064,3060,3041,3040.5(2),3029,1843.5,1548,1537,1529(2),
1516(2),1488,1450,1440,1420(2),1346(2),1317,1267,1208,1187,1149,1131,1130,1076,
1057,978,923,899,833,831,757,617,551,531,367,325,267,247,240 HF298=-462.863 kJ
REF=Burcat G3B3 calc {HF298=-485+/-1 kJ REF=Wiberg & Waldron JACS 113,
(1991),7697; HF298=-500. kJ REF=Osmont et al IJCK 39,(2007),481}
HF298(liq)=-528.4+/-0.79 kJ REF=Wiberg & Waldron JACS 113, (1991),7697. Max Lst
Sq Error Cp @ 1300 K 0.70%.
C6H12O2 EtButyrateT04/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1
1.48730879E+01 3.76656586E-02-1.39006716E-05 2.27853312E-09-1.37692123E-13 2
-6.36313780E+04-4.63993258E+01 1.04671462E+01-9.87189569E-03 1.64412784E-04 3
-2.01280378E-07 7.70512593E-11-5.94425403E+04-9.02759989E+00-5.56693501E+04 4
50-99-7
C6H12O6 alfa D Glucose (cr) From table of Kabo et al JCP 59,(2013),87 experim
HF298=-1273.7+/-1.2 kJ Max Lst Sq Error Cp @ 273 K 0.01%.
C6H12O6 Glucose crT 6/15C 6.H 12.O 6. 0.S 200.000 420.000 C 180.15588 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.44971395E+00 6.20605971E-02 1.18982003E-04 3
-2.53820692E-07 1.98858193E-10-1.57322223E+05-1.07027543E+01-1.53190026E+05 4
61-60-9 or 50-99-7
C6H12O6 Cy Glucose alfa/beta Glucopyranose SIGMA=1 STATWT=1 IA=65.4264
Ir(-CH2OH)=4.7176 ROSYM=1 V(3)=1700. cm-1 Nu=3754(2),3726,3714,3608,3120,
3079,3053,3016,3006,2996,2965,1547,1526,1472(2),1447.4(2),1430,1411,1377,1369,
1356,1348,1332,1297.5,1272(2),1233,1205,1195,1145,1120,1112,1098,1077.5,1073,
1055,1039,1009,995,932,845,718,682,634,581,553,524,466,444,425,391,379,326,(322-
OH rot, not included),318,(285-OH rot not incl),267.5,255,238,(217 OH rot not
incl),173.65,(129 -CH2OH rot not incl),90.86,37,22 REF=B3LYP/6-31G(d) calc
Burcat HF298=-248.6+/-3 kcal REF=average of alfa+beta Osmont, Catoire et al
Comb Flame 157,(2010),1230 {HF298=-1126. kJ REF=NIST 94; HF298=-1271. kJ
REF=Wikipedia no reference given; HF298=-264.3 kcal REF=Vasiliu,Guynn,Dixon
JPC C 115,(2002),15686; HF298=-266.6/268.9 kcal REF=Assary,Redfern et al JPC B
114,(2010),9002; HF298=-1134+/-7 kJ exper REF=Kabo et al JCT 59,(2013),87}
C6H12O6 Glucose T 6/10C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1
2.71159614E+01 3.55978773E-02-1.26796327E-05 2.03397537E-09-1.21203313E-13 2
-1.37163924E+05-1.12300444E+02 1.56615747E+00 7.90442097E-02 1.94257492E-05 3
-9.70843789E-08 4.89952405E-11-1.29082781E+05 2.54526657E+01-1.25099663E+05 4
50-99-7
C6H12O6 Linear Glucose CH2OH(CHOH)4CH=O SIGMA=4 STATWT=1 IA=42.0301
IB=182.5868 IC=196.3220 [Ir(OH)=0.14246 ROSYM=1]x6 [V(3)=400. cm-1]x3
[V(3)=1000. cm-1]x3 Nu=3771,3742,3660,3644,3593,3052,3046,3040,3028,2995(2),
2971,1797,1542,1491,1471,1461,1445,1428,1408,1391,1383,1378,1344,1304,1275,1262,
1251,1240,1229,1171,1150,1119,1098(2),1069,1008,999,978,893,868,841,792,771,738,
564,542,502,461,445,423,355,347,333,290,280,255,245,239,199 REF=Burcat B3LYP/
6-31G(d) HF298=-1016.24+/-12.5 kJ REF=Osmont Catoire et al Comb Flame 157,
C6H12O6 Linear GluT10/14C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1
2.51766153E+01 3.62744784E-02-1.28323908E-05 2.05159326E-09-1.22027464E-13 2
-1.33404178E+05-1.01874650E+02 2.05186183E+00 8.51562481E-02-2.04037365E-05 3
-4.17185915E-08 2.54624868E-11-1.26370884E+05 2.09633240E+01-1.22224882E+05 4
3458-28-4
C6H12O6 D-Mannose (linear) CH2OH(CHOH)4CH=O SIGMA=1 STATWT=1 IA=40.2903
IB=189.2231 IC=217.3311 [Ir(OH)=0.14246 ROSYM=1]x6 [V3=400. cm-1]x3
[V3=1000. cm-1]x3 Nu=3777,3774,3702,3674,3666,3082,3048,3015,3008,3003,2973,
2905,1844,1545,1483,1472,1463,1435,1427,1404,1401,1387,1355,1331.5,1302,1290,
1273,1257,1236,1208,1169,1134,1114,1101,1091,1083,1053,1036,1020,941,906,841,
755,634,595,566,554,523,492,462,428,381,333,321,306,296,271,254,230,190,[142,
120.5,94,65.3,54,45.4 int rot] REF=Burcat B3LYP/631G(d) HF298=-1032.02 kJ
REF=Chemeo Sept. 2015 Joback Method HF298(solid)=-1263.40+/-1.2 kJ REF=Wu,
Finch et al Wuhan Daxue Zuebao Ziran Kexueban 1987 p. 59-63 Max Lst Sq Error
Cp @ 1300 K o.47%.
C6H12O6 D-Mannose T 9/15C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1
2.51983330E+01 3.62105702E-02-1.28005889E-05 2.04562313E-09-1.21638872E-13 2
-1.35293160E+05-1.00573827E+02 1.65736133E+00 8.88274174E-02-3.06700793E-05 3
-3.03302944E-08 2.10478934E-11-1.28244042E+05 2.38589322E+01-1.24122769E+05 4
526-95-4
C6H12O7 Gluconic acid CH2(OH)(CH(OH))4C(O)OH SIGMA=1 STATWT=1 IA=47.5980
IB=219.1499 IC=255.2532 [Ir(OH)=0.14246 ROSYM=1 V(3)=400. cm-1]x4 Nu=122,
146,192,229,246,263,301,321,325,355,386,414,449,469,515,532,578,582,597,625,642,
739,754,882,911,996,1033,1055,1070,1081,1092,1109,1130,1144,1210,1237,1241,1257,
1276,1287,1310,1333,1364,1387,1401,14011,1427,1459,1462,1480,1488,1545,1886,
2925,3008,3019,3035,3056,3081,3471,3631,3666,3698,3774(2) REF=Burcat B3LYP/
6-31G(d) HF298=-317.7+/-3 kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686
C6H12O7 Glutonic T10/14C 6.H 12.O 7. 0.G 200.000 6000.000 B 196.15528 1
2.66703043E+01 3.85141548E-02-1.36444349E-05 2.18387964E-09-1.30008135E-13 2
-1.71813087E+05-1.09335833E+02 4.70399857E+00 7.13116416E-02 2.33065788E-05 3
-8.80189880E-08 4.22906647E-11-1.64495947E+05 1.05914920E+01-1.59871935E+05 4
2679-29-0
N-C6H13 N-HEXYL RADICAL TRC 10/83 DATA TO 3000K EXTRAPOLATED USING WILHOIT'S
POLYNOMIALS TO 5000K. HF298=38.5 kJ REF=NIST 94 {HF298=25.1 kJ HF0=57.48 kJ
REF=TRC 10/83; HF298=37.15 kJ REF=RMG Greene 2013} MAX LST SQ ERROR Cp @
400 K 0.67% .
C6H13 n-hexyl-1 T 4/16C 6.H 13. 0. 0.G 200.000 6000.000 85.16742 1
1.39162436E+01 3.48509454E-02-1.26898469E-05 2.07143562E-09-1.24756344E-13 2
-2.40619524E+03-4.33069494E+01 8.76344954E+00 2.16243850E-03 1.31674084E-04 3
-1.73827452E-07 6.92515009E-11 1.06901226E+03-5.91726978E+00 4.63045928E+03 4
2493-44-9
2-C6H13 2-HEXYL RADICAL CH3CH*CH2CH2CH2CH3 SIGMA=1 STATWT=2 IA=5.3311
IB=74.0192 IC=74.4199 [Ir(CH3)=0.5191 ROSYM=3 V(3)=778 cm-1 est]x2
Ir(CH3CH*-)=4.9974 ROSYM=1 V(3)=1200 cm-1 Ir(CH3CH2-)=4.44475 ROSYM=1
V(3)=1200 est Ir(CH3CH*CH2-)=5.88152 ROSYM=1 V(3)=1200 cm-1 est
HF298=6.73+/-1.9 kcal HF0=14.65 kcal REF=Burcat G3B3 calc {HF298=5.8 kcal
REF=NIST 94; HF298=7.0 kcal REF=Liebmann JPCRD Supl. 1988} Max Lst Sq Error
Cp @ 1500 K 0.4%.
C6H13 2-Hexyl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1
1.41986473E+01 3.46787125E-02-1.25515738E-05 2.02767674E-09-1.21224274E-13 2
-3.68102477E+03-4.23012097E+01 7.58145549E+00 1.89615514E-02 8.16571755E-05 3
-1.18091545E-07 4.81236008E-11-2.27328454E+02 5.28216352E-05 3.38664816E+03 4
85908-58-3
C6H13 2-METHYL-PENTANE-1YL RADICAL *CH2CH(CH3)C3H7 SIGMA=1 STATWT=2
Ir(*CH2-)=0.2881 ROSYM=1 V(3)=525. cm-1 est. Ir(C2H5-)=4.9539 ROSYM=1
V(3)=1200. est Ir(*CH2CH(CH3)-)=7.5520 ROSYM=1 V(3)=1500. cm-1 est. Nu=3254,
3157,3119,3113,3108(2),3068,3057,3046,3043,3036,3019,2923,1542,1534,1533,1527,
1520,1510,1488,1443,1433,1403,1398,1359,1333,1291.5,1270,1199,1184,1114,1085,
1062,1012,972,936,904,851,838,740,517,472,401,384.5,333,285 HF288=8.517+/-1.9
kcal HF0=16.92 kcal REF=Burcat G3B3 calc. {HF298=7.0 kcal REF=NIST 94}
C6H13 2M-1yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1
1.36085138E+01 3.39146566E-02-1.21614746E-05 1.95675271E-09-1.16757847E-13 2
-2.56836652E+03-4.22106248E+01 6.32753023E+00 2.29432563E-02 7.00368709E-05 3
-1.05250882E-07 4.31449156E-11 9.48442814E+02 2.87731563E+00 4.28589634E+03 4
65596-90-9
C6H13 2-METHYL-PENTANE-5YL RADICAL CH3CH(CH3)C2H4CH2* SIGMA=1 STATWT=2
IA=12.2796 IB=48.6781 IC=55.8408 [Ir(CH3)=0.5191 ROSYM=3 V(3)=780 cm-1 est]
x2 Ir(CH2*)=0.32193 ROSYM=1 V(3)=257. cm-1 est. Ir(*CH2CH2-)=4.4635 ROSYM=1
V(3)=1200. cm-1 est. Ir(*CH2CH2CH2-)=5.6854 ROSYM=1 V(3)=1200. cm-1 est.
Nu=3258,3160,3117,3108,3104,3098,3063,3043,3041,3035,3019,3002,2923,1541,3019,
3002,2923,1541,1536,1528,1521,1516,1499,1488,1448,1429,1416,1389,1371,1326,1312,
1243,1207,1176,1129,1092,1059,999,975,940,936,896,818,750,477,445,434,379,323,
256 HF298=7.736+/-1.9 kcal HF0=16.115 kcal REF=Burcat G3B3 calc {HF298=7.8
kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.59%
C6H13 2M-5yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1
1.30255399E+01 3.46052579E-02-1.24155454E-05 1.99658702E-09-1.19050622E-13 2
-2.77515469E+03-3.72134757E+01 6.60629923E+00 1.98623693E-02 7.69757749E-05 3
-1.11917751E-07 4.55660959E-11 5.59978604E+02 3.72645563E+00 3.89288413E+03 4
53249-18-6
C6H13 2-METHYL, 4-PENTYL (SECONDARY) RADICAL (CH3)2CHCH2CH*CH3 SIGMA=1
STATWT=2 IA=12.2796 IB=48.6781 IC=55.8408 [Ir(CH3)=0.5191 ROSYM=3
[V(3)=778. cm-1 est]]x3 Ir(CH3CH*-)=4.9974 ROSYM=1 V(3)=1200 cm-1 est.
Ir(CH3CH*CH2-)=4.44475 ROSYM=1 V(3)=1200. cm-1 est. Nu=3157,3116,3108,3102(2),
3097,3047,3039,3034,3013,2998,2955,2918,1539,1533,1525,1518,1516,1506,1494,1448,
1439,1429,1424,1382,1378,1305,1255,1204,1195,1149,1123,1068,1002,978,973,941,
906,870,815,457,441,430,370,321,256 HF298=4.8+/-1.9 kcal REF=Burcat G3B3 calc
C6H13 2M-4yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1
1.30098703E+01 3.47425832E-02-1.24788818E-05 2.00755656E-09-1.19720967E-13 2
-4.20396046E+03-3.83895964E+01 6.32479866E+00 2.55005418E-02 5.87383483E-05 3
-9.03289388E-08 3.69266574E-11-9.62096601E+02 2.93990634E+00 2.41493678E+03 4
21058-26-4
C6H13 2-METHYL, 2-PENTYL (TERTIARY) RADICAL (CH3)2C*CH2CH2CH3 SIGMA(ext)=1
V(3)=780 cm-1 est]x3 Ir(C2H5-)=5.2773 ROSYM=1 V(3)=1200. cm-1
Ir((CH3)2C-)=5.32464 ROSYM=1 V(3)=1200. cm-1 est NU=3110,3106,3095,3093,3070,
3044,3040.5(3),3036,2989,2953,2946,1538,1527.5(2),1521,1515,1509,1505,1499,1445,
1438,1428,1391,1364,1336,1320,1290,1251,1104,1082,1047,1041,1011,992,958,885,
881,781,750,444,384,331.5,292.5,237 HF298=4.1+/-1.9 kcal HF0=12.47 kcal
REF=Burcat G3B3 calc. {HF298=2.2 kcal REF=NIST 94} Max Lst Sq Error Cp @
6000 K 0.61%
C6H13 2-M-2yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1
1.27183265E+01 3.50419951E-02-1.26214954E-05 2.03554638E-09-1.21626246E-13 2
-4.50680272E+03-3.66810455E+01 7.00863829E+00 1.91966023E-02 7.32824258E-05 3
-1.04058649E-07 4.16237288E-11-1.33458073E+03 5.81908346E-01 2.06973015E+03 4
82486-82-6
C6H13N3O5 Butyl-NENA Ethane,2-Buthylnitroamino-1-nitrate SIGMA=1 STATWT=1
IA=99.2943 IB=271.4209 IC=336.6000 [Ir(NO2)=5.96 ROSYM=2 V(3)=280.]x2
Nu=3168,3150,3137,3128,3114,3104,3098,3091,3078,3059,3048,3037,3027,1764,1643,
1544,1541,1530,1527,1516(2),1492,1448,1443,1428,1407,1388,1376,1371,1354,1345,
1323,1309,1304,1290,1088,1070,1054,1026,1017,948,920,887,865,807,798,765,759,
747,710,660,656,595,435,416,393,371,297,266,247,190,166,150,125,119,94,79
REF=Burcat B3LYP/6-31G(d) HF298=-41.9 kcal REF=NIST 94 HF298(sol)=-192.47 kJ
REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 6000 K 0.61%.
C6H13N3O5 BuNENA T 8/14C 6.H 13.N 3.O 5.G 200.000 6000.000 B 207.18464 1
2.56595667E+01 4.63996120E-02-1.70503916E-05 2.78802258E-09-1.68232291E-13 2
-3.34787909E+04-9.91110787E+01 1.23194932E+01 1.42599738E-02 1.72187099E-04 3
-2.35294602E-07 9.41566130E-11-2.64923749E+04-1.36605595E+01-2.10847783E+04 4
110-54-3
C6H14 liquid n-HEXANE DATA TAKEN FROM TRC 4/85 HF298=-47.481 kcal
{HF298=-198.487+/-0.47 REF=ATcT C} Max Lst Sq Error Cp @ 230 K 0.06%
C6H14(L) n-hexa P 4/85C 6.H 14. 0. 0.L 177.860 300.000 B 86.17536 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.23581200E+01-1.55919703E-01 6.05367043E-04 3
-5.71237410E-07-1.30759900E-10-3.07686562E+04-1.23866466E+02-2.38931699E+04 4
110-54-3
C6H14 N-HEXANE SIGMA=18 TRC 1985 DATA EXTRAPOLATED THROUGH WILHOIT'S POLY-
NOMIALS. HF298=-166.92 kJ HF0=-130.02 kJ {HF298=-166.94+/-0.48 kJ REF=ATcT C}
C6H14,n-hexane g 6/01C 6.H 14. 0. 0.G 200.000 6000.000 C 86.17536 1
1.95158086E+01 2.67753942E-02-7.49783741E-06 1.19510646E-09-7.51957473E-14 2
-2.94362466E+04-7.74895497E+01 9.87121167E+00-9.36699002E-03 1.69887865E-04 3
-2.15019520E-07 8.45407091E-11-2.37185495E+04-1.24999353E+01-2.00757471E+04 4
107-83-5
C6H14 2-METHYLPENTANE SIGMA=2 STATWT=1 IA=15.3469 IB=43.3908 IC=47.9529
[Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 as in C6H13]x3 Ir(C2H5)=5.2773
ROSYM=1 V(3)=1200. cm-1 Ir((CH3)2CH)=5.32464 ROSYM=1 V(3)=1200. cm-1
Nu=3115,3113,3107(2),3103,3096,3067,3048,3043,3040,3034.5(2),3019,3009.5,1545,
1536.6(2),1533,1527,1522,1517,1508,1449,1442,1428,1412,1403,1381,1355,1312,1286,
1207,1194,1181,1081,1063,1037,977,,954,938,900,854,827,738,487,424,381,332,287,
247 HF298=-41.032+/-2 kcal REF=Burcat G3B3 {HF298=-174.55 KJ REF=TRC 1985}
MAX LST SQ ERROR CP @ 60 K 0.61
C6H14 2-MePentan T 3/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1
1.32461305E+01 3.80066597E-02-1.36577010E-05 2.19972944E-09-1.31326304E-13 2
-2.76226987E+04-4.18371750E+01 6.71148500E+00 2.24792623E-02 7.64011760E-05 3
-1.10166070E-07 4.42376391E-11-2.41263234E+04 1.63540681E-01-2.06479862E+04 4
96-14-0
C6H14 3-METHYLPENTANE SIGMA=1 STATWT=1 IA=18.1313 IB=37.8614 IC=51.0673
[Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 as in C6H13]x3 Ir(C2H5)=5.2773
ROSYM=1 V(3)=1200. cm-1 Ir(C3H7)=5.32464 ROSYM=1 V(3)=1200. cm-1 estim.
Nu=3123,3117,3113,3107(2),3101,3071,3053,3044.5(2),3040,3025,3018,2992,1542,
1539,1536,1531.4(2),1526,1519,1511,1444,1441,1436,1408(2),1367,1350,1321,1295,
1214,1192,1177,1067,1055,1041,1008,991,972,892,827,786,752,470,443,389,300,262
HF298=-40.637+/-2. kcal REF=Burcat G3B3 {HF298=-171.97 KJ REF=TRC 85}
MAX LST SQ ERROR Cp @ 6000 K 0.62%
C6H14 3-MethylPe T 4/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1
1.22723166E+01 3.79717489E-02-1.36423014E-05 2.19692163E-09-1.31144406E-13 2
-2.71169929E+04-3.62407738E+01 6.75963800E+00 1.67429319E-02 8.85667130E-05 3
-1.21652041E-07 4.82502991E-11-2.37736254E+04 1.15139697E+00-2.04492156E+04 4
75-83-2
C6H14 2,2-DIMETHYLBUTANE (CH3)3CC2H5 SIGMA=1 STATWT=1 IA=19.6929 IB=33.9855
IC=34.105 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1]x4 Ir(C2H5)=5.2773
ROSYM=1 V(3)=1200. cm-1 Nu=3123,3117,3109.5(2),3106,3101,3098(2),3052(2),3044,
3037,3033,3019,1550,1545,1542,1539,1534,1520,1518,1511.3(2),1459,1442,1428(2),
1393,1352,1288,1261,1252,1119,1108,1035,1024,1012,972,943,940,880,794,711,485,
420,408,355.8(2),336 HF298=-44.007+/-2 kcal REF=Burcat G3B3 {HF298=-184.68 kJ
REF=TRC 1985} MAX LST SQ ERROR CP @ 1300 0.61%
C6H14 2,2-DMButan T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1
1.22507889E+01 3.78130625E-02-1.34821406E-05 2.16238407E-09-1.28777485E-13 2
-2.86799349E+04-3.84716270E+01 5.49651855E+00 3.15927262E-02 4.50152775E-05 3
-7.29285883E-08 2.94393835E-11-2.54555248E+04 2.79513100E+00-2.21450558E+04 4
79-29-8
C6H14 2,3-DIMETHYLBUTANE (CH3)2CH-CH(CH3)2 SIGMA=2 STATWT=1 IA=20.0230
IB=29.3721 IC=45.1412 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 est]x4
Ir((CH3)2CH-)=5.32464 ROSYM=1 V(3)=1200. cm-1 est Nu=3130(2),3119,3116,3105,
3104,3097(2),3045,3042,3037.5(2),3004,2990,1556,1540,1538,1534,1533,1522,1518,
1514,1453,1445,1433,1427,1398,1373,1359,1328,1224,1208,1190,1183,1089,1018,983,
969,954,942,935,876,761,500,425,411,389,351,309 HF298=-42.051+/-2 kcal
REF=Burcat G3B3 {HF298=-176.8 kJ REF=TRC 85; HF298=-42.9 kcal REF=NIST 94}
MAX LST SQ ERROR CP @ 1300 K 0.61 %
C6H14 2,3-DiMeth T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1
1.21074318E+01 3.79781055E-02-1.35513801E-05 2.17470277E-09-1.29564043E-13 2
-2.76970419E+04-3.78070624E+01 5.98759718E+00 2.61324277E-02 5.94131286E-05 3
-8.78415279E-08 3.48876704E-11-2.44752605E+04 1.08178238E+00-2.11607640E+04 4
111-27-3
C6H14O 1-Hexanol SIGMA=1 STATWT=1 IA=9.8713 IB=102.5696 IC=106.8638
Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 from Propanol Ir(CH3)=0.53056 ROSYM=3
V(3)=1200. cm-1 NU=[3623,3328],3105,3092,3068,3060,3041,3038,3035,3027,3016,
[2935,2856,2719,1544(2)],1534,1530,1521,1517,1507,[1465],1441,[1426],1415,
[1372],1353,[1337],1329,1300,1288,[1254,1219,1185,1116],1091,1076,[1052],1036,
1013,[925],914,[891],840,762,[723,659,458,408],357,293,[261],249,169,140
REF=[] NIST Webbook 2006 + Burcat G3B3 calc HF298=-314.7+/-1.4 kJ HF0=-269.2 kJ
REF=Green Chem. Ind. (London) (1960),1215 {HF298=-319.49 +/-8.0 kJ REF=Burcat
G3B3 calc HF298=-317.1 kJ NIST 94; HF298(liq)=-377.5+/-0.44 kJ REF=Mosselman
& Dekker JCS Faraday Trans I (1975),417} Max Lst Sq Error Cp @ 1300 K 0.62%.
C6H14O 1-hexanol T 6/06C 6.H 14.O 1. 0.G 200.000 6000.000 C 102.17476 1
1.37864498E+01 4.08041793E-02-1.45869163E-05 2.34713729E-09-1.40186509E-13 2
-4.56238922E+04-4.92849589E+01 6.49555116E+00 5.72279455E-03 1.46632422E-04 3
-1.93096407E-07 7.64563028E-11-4.09904924E+04 1.54922612E+00-3.78494944E+04 4
626-93-7
C6H14O 2-Hexanol CH3CH2CH2CH2CH(OH)CH3 SIGMA=1 STATWT=1 IA=12.6681
IB=83.8687 IC=91.4865 Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 from Propanol
Ir(CH3)=0.53056 ROSYM=3 V(3)=1200. cm-1 Nu=3744,3123,3110,3107,3102,3092,
3064,3051,3041,3040,3030,3022,3017,2964,1542,1529.7(2),1527,1524,1518,1505,1451,
1440,1436,1423,1403,1369,1347,1343,1303,1291,1247,1177,1170,1106,1086,1074,1037,
1033,953,930,911,855,800,744,503,474,432,310,301,292,253,247,152,128
HF298=-80.775+/-2 kcal REF=Burcat G3B3 {HF298=-333.5+/-2.2 kJ REF=Wiberg &
Wasserman JPC 88,(1984),3684} Max Lst Sq Error Cp @ 6000 K 0.59%
C6H14O 2-hexanol T 7/10C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1
1.42081596E+01 4.01725528E-02-1.43000923E-05 2.29435762E-09-1.36757175E-13 2
-4.83900143E+04-5.02252916E+01 6.96299541E+00 1.04291937E-02 1.28852556E-04 3
-1.72529709E-07 6.85231849E-11-4.40166915E+04-9.00731768E-01-4.06473262E+04 4
623-37-0
C6H14O 3-Hexanol C2H5CH(OH)C3H7 SIGMA=1 STATWT=1 IA=12.6646 IB=76.8721
IC=84.3128 Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 [Ir(CH3)=0.53056 ROSYM=3
V(3)=1200. cm-1]x2 Nu=126.4,140,230,250,285,294,326,384,477,542,755,788,856,
899,913,977,1025,1048,1067,1074,1117,1172,1177,1270,1303,1333,1352,1364,1410,
1416,1437,1440,1453,1511,1523,1527,1529,1539,1540,2955,3016,3026,3040,3044,3045,
3047,3070,3079,3108,3110,3113,3141,3764 HF298=-332.8 kJ REF=Wiberg,Wasserman
et al JPC 88,(1984),3684 HF298(liq)=-392.4 kJ REF=Webbook NIST 2011 Max Lst
Sq Error Cp @ 6000 K 0.57%.
C6H14O 3-Hexanol D02/11C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1
1.55400308E+01 3.93465732E-02-1.39833163E-05 2.24105666E-09-1.33476692E-13 2
-4.80971714E+04-5.78281787E+01 7.07296067E+00 1.73557079E-02 1.12931398E-04 3
-1.58288456E-07 6.39392579E-11-4.36217419E+04-3.31456751E+00-4.00264117E+04 4
111-43-3
C6H14O DiPropylEther C3H7-O-C3H7 SIGMA=2 STATWT=1 IA=9.4036 IB=88.9841
IC=93.0513 [Ir(CH3)=0.5043 ROSYM=3 V(3)=9oo. cm-1]x2 Ir(C3H7)=5.325
ROSYM=1 V(3)=270. cm-1 Nu=148,202,235,275,293,333,424,563.5,761,768,881,892,
900,934,956.5,1038.5,1064,1125,1127,1152,1180,1212.5,1273,1296,1315,1338,1344,
1387,1416.5,1424,1428,1444,1493,1502,1509,1511,1515,1525(2),1537,2959,2972,
3002,3040(2),3044(2),3064,3078,3084,3109.6(2),3117.2,3136,[89.48,85.34,31.48 int
rot.] HF298=-69.92+/-2. kcal REF=Burcat G3B3 {HF298=-293.+/-2. kJ
REF=Colomina, Pell et al Trans Faraday Soc 61,(1965),2641} Max Lst Sq Error
Cp @ 6000 K 0.63%.
C6H14O PropylEtherT10/15C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1
1.33374270E+01 4.08713422E-02-1.46940777E-05 2.37057964E-09-1.41772164E-13 2
-4.26686531E+04-4.45971764E+01 8.05938893E+00 2.45708778E-03 1.42181268E-04 3
-1.81836282E-07 7.08820361E-11-3.86283160E+04-4.51486430E+00-3.51859157E+04 4
629-11-8
C6H14O2 1,6-n-Hexadiol HOCH2(CH2)4CH2OH SIGMA=2 STATWT=1 IA=11.4150
IB=155.9071 IC=161.4702 [Ir(OH)=0.14208 ROSYM=1 V3=400. cm-1] Nu=3757,3752,
3096,3085,3068,3045,3041,3035,3022,3012,3004,2998,2979,2974,1559,1552,1540,1526,
1519,1507,1482,1473,1430,1411,1356,1351,1345,1331,1311,1301,1269,1261,1232,1209,
1154,1125,1084,1082,1067,1034,1022,1005,938,898,842,774,745,531,468,389,286,283,
280,234,170,135,128,93 REF=Burcat B3LYP/6-31G(d) HF298=-111.72 kcal REF=Green
RMG {HF298=-459.4+/-1.9 kJ REF=Steele, Chirico et al JCT (1991),101;
HF298=-462.1+/-4.4 kJ REF=Knauth Sabbah Can J Chem 68,(1990),731} Max Lst Sq
Error Cp @ 6000 K 0.59%.
C6H14O2 1,6-n-He T 9/14C 6.H 14.O 2. 0.G 200.000 6000.000 B 118.17416 1
1.56242312E+01 4.16121155E-02-1.48294219E-05 2.38151003E-09-1.42056899E-13 2
-6.46326845E+04-5.54443897E+01 9.90742788E+00-5.35113438E-03 1.74541401E-04 3
-2.20361284E-07 8.59099669E-11-6.00825702E+04-1.09416809E+01-5.62193659E+04 4
111-96-6
C6H14O3 DiEthyleneGlycol-DiMethyl-Ether CH3O-(CH2)2-O-(CH2)2-OCH3 SIGMA=2
V(3)=640. cm-1]x2 [Ir(CH3O)=2.082 ROSYM=1 V(3)=900. cm-1]x2 Nu=108,140,143,
178,234(2),268.5,314,436,501,533,836.5,846,978,1001,1047,1071,1123,1157.5,
1169(2),180,1183,1189,1200,1232,1235,1238,1247,1298.8(2),1349,1382,1445,1473,
1492,1495,1498.2(2),1518.5(2),1531,1546.5,1550,1555,2974(2),2982,2987(2),2994,
3005.7(2),3027.6(2),3033.2(2),3129(2),[33.38,55.76,67.86,87.79 int rot]
REF=Burcat B3LYP/6-31G(d) HF298=-521.3 kJ REF=Stewart J Mol Model 10(1),
(2004),6-10 Max Lst Sq Error Cp @ 1300 K 0.63%.
C6H14O3 DEGDMEtherT10/15C 6.H 14.O 3. 0.G 200.000 6000.000 B 134.17356 1
1.67935649E+01 4.29669228E-02-1.54358549E-05 2.48746245E-09-1.48727147E-13 2
-7.14571950E+04-5.80089693E+01 1.25144766E+01-3.80564527E-03 1.57426499E-04 3
-1.92428184E-07 7.29562220E-11-6.73046855E+04-2.14130387E+01-6.26976214E+04 4
50-70-4
C6H14O6 Sorbitol HOCH2(CHOH)4CH2OH SIGMA=2 STATWT=1 IA=45.3144 IB=183.7745
IC=208.7237 [Ir(OH)=0.14246 ROSYM=1 V(3)=400 cm-1]x3 [Ir(OH)=0.14246 ROSYM=1
V(3)=1100. cm-1]x3 Nu=3773.5(2),3704,3695,3683,3653,3150,3082,3052,3020,3015,
3003,2999,2967,1544,1527,1491,1482,1462,1453,1428,1411,1398,1394,1386,1371,1334,
1323,1289,1274,1258,1241,1226,1208,1146,1128,1116,1097,1089,1084,1077,1047,1043,
1005,930,917,885,714,671,597,567,537,524,505,494,458,430,389,340,334,311,280,
259,249,238,198 REF=Burcat B3LYP/6-31G(d) HF298=277.8 kcal REF=Vasiliu Guynn
Dixon JPC C 115,(2011),15686 HF298(cr)=-1353.7+/-1.4 kJ REF=Gerasimov,Blokh,
Gubareva Izv. Vyssh Uchebn Zaved Khim Khim Technol 28,(1985),54. Max Lst Sq
Error Cp @ 6000 K 0.47%.
C6H14O6 Sorbitol T10/14C 6.H 14.O 6. 0.G 200.000 6000.000 B 182.17176 1
2.60688976E+01 4.03340884E-02-1.41822857E-05 2.25814652E-09-1.33929970E-13 2
-1.51618916E+05-1.07686228E+02 1.17888445E+00 8.86987034E-02-6.12664931E-06 3
-6.51193941E-08 3.57133725E-11-1.43921498E+05 2.53528135E+01-1.39793590E+05 4
617-77-6
C6H15Bi TriEthylBismuth Bi(C2H5)3 SIGMA=3 STATWT=1 IA=62.6228 IB=70.2208
IC=91.24258 [Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1]x3 [Ir(C2H5)=4.44
ROSYM=1 V(3)=100. cm-1]x3 Nu=365(3),3082(2),3068,3064,3062(2),3055(3),3002(2),
2993,1429(2),1427,1415(2),1411,1407(3),1373(2),1367,1193,1185,1183,1132,1127(2),
1124(3),989(2),985,926,924,920,693,669,651,449,442,434,249,237,221,189,170,166
REF=Burcat MOPAC 2000 HF298=216.+/-17. kJ REF=Webbook Martinho Simonaes estim
[HF298=110.7 kJ REF=Burcat MOPAC 2000] max Lst Sq Error Cp @ 6000 K 0.58%.
C6H15BI Bi(C2H5)3 T 6/13C 6.H 15.BI 1. 0.G 200.000 6000.000 D 296.16368 1
1.57619263E+01 3.97852739E-02-1.43013417E-05 2.29894363E-09-1.36955407E-13 2
1.80381263E+04-4.36213380E+01 1.19300708E+01-3.87861506E-03 1.56362048E-04 3
-2.00165197E-07 7.91595402E-11 2.15708659E+04-1.11557005E+01 2.59786806E+04 4
121-44-8
C6H15N Triethylamine (C2H5)3N SIGMA=3 STATWT=1 IA=36.5902 IB=36.6438
ROSYM=1 V(3)=1049. cm-1 [Ir(C2H5)=4.6966 ROSYM=1 V(3)=1400. cm-1]x2
Nu=3130.2(3),3118.4(2),3115,3090,3087.4(2),3051(3),2837,2924.7(2),1546,1541(2),
1530(2),1522,1516,1515(2),1445.5,1443.4(2),1429,1415(2),1344(2),1249.4(2),
1184.5,1114(2),1102,1093.2(2),1030,936(2),819,808(2),752,475(2),436,315(3),302
HF298=-96.7+/-8. kJ REF=Burcat G3B3 {HF298=-92.9+/-0.5 kJ REF=Lebedeva Russ.
JPC (Engl. Trans) 40,(1966),1465} Max Lst Sq Error Cp @ 6000 K 0.63%.
C6H15N (C2H5)3N T 2/13C 6.H 15.N 1. 0.G 200.000 6000.000 B 101.19004 1
1.41920583E+01 4.14343061E-02-1.49713982E-05 2.41631530E-09-1.44379497E-13 2
-1.93147368E+04-4.39746835E+01 9.96297653E+00-2.90257486E-03 1.57429488E-04 3
-1.99843535E-07 7.82805472E-11-1.55041994E+04-8.81106539E+00-1.16298404E+04 4
24935-24-8
C6H15O+ Oxonium TriEthyl (C2H5)3O+ SIGMA=3 STATWT=1 IA=27.8116 IB=43.9193
IC=62.5374 [Ir(CH3)=0.52056 ROSYM=3 V(3)=780. cm-1]x3 Nu=3193(2),3183,
3163(2),3160,3149,3143.5(2),3127,3107,3102,3077,3075.3(2),1541,1537,1527.5(2),
1521,1514(2),1507.4(2),1463,1450,1446,1441,1413,1386,1337(2),1300,1221,1210,
1157,1149,1121,1109,1010,980,977,861,856,811,808,782,668,468,418,369,323(2),281,
252,216,178 HF298=414.698+/-8 kJ REF=Burcat G3B3 thermal electron {HF298=406.
kJ REF=Tu & Holmes J Am Soc Mass Spetrom. 10,(1999),386 stationary electron}
C6H15O+ (C2H5)3O+ T11/14C 6.H 15.O 1.E -1.G 298.150 6000.000 B 103.18215 1
1.38748821E+01 4.23805960E-02-1.50162400E-05 2.40134262E-09-1.42793078E-13 2
4.23572955E+04-5.00923764E+01 3.65827166E+00 4.63430467E-02 2.98234566E-05 3
-6.17841058E-08 2.54571186E-11 4.65724949E+04 9.09434099E+00 4.98764209E+04 4
122-52-1
C6H15PO3 TriEthylPhospate (C2H5O)3P SIGMA=3 STATWT=1 IA=84.2989 IB=96.8949
IC=147.5719 [Ir(CH3)=0.5146 ROSYM=3 V(3)=280. cm-1]x3 [Ir(C2H5O)=4.62347
ROSYM=1 V(3)=860. cm-1]x3 Nu=3137(3),3125(3),3106,3081,3052(2),3051(2),3044,
3032,3012,1537(2),1533,1514(3),1498(3),1436,1430.5(2),1405(2),1400,1310.2(2),
1306,1188,1181.1(2),1131,112,1123,1088,1067,1049,959,937,931,828,820(2),749,
738.5,717,558,438,417,334,321,288,276,259,246,226,173,112,[88,85,78,41,26.3,23.3
internal rotations] REF=Burcat B3LYP/6-31G(d) HF298=-808.0+/-4. kJ G3X calc
REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925 Max Lst Sq Error Cp @ 6000 K
0.58%.
C6H15PO3 (C2H5O)P T 8/16C 6.H 15.P 1.O 3.G 200.000 6000.000 B 166.15526 1
2.03189708E+01 4.40990031E-02-1.59528175E-05 2.57740177E-09-1.54136372E-13 2
-1.07007897E+05-7.13691759E+01 1.10929275E+01 2.36699232E-02 1.08447989E-04 3
-1.54709482E-07 6.23870643E-11-1.02220769E+05-1.26155886E+01-9.71795091E+04 4
68745-21-1
C6H15P Triethylphosphyne (C2H5)3P SIGMA=3 STATWT=1 IA=46.1279 IB=46.4504
ROSYM=1 V(3)=1049. cm-1 [Ir(C2H5)=4.6966 ROSYM=1 V(3)=1400. cm-1]x2
Nu=3120.3(3),3109(3),3075(2),3073,3047.2(3),3025.7(2),3023,1534.2(3),1529(3),
1497.5(2),1492,1440(3),1310,1297(2),1286,1281(2),1076(3),1015,1006.5(2),994(3),
778.5,760.5(2),662(2),610,359,321,241.5(2),240 HF298=-35.006+/-2 kcal
REF=Burcat G3B3 {HF298=-150.0 kJ REF=Dorofeeva & Moiseeva JPC A 110(28),
(2006),8925; HF298=-152.7+/-2.8 kJ REF=Korcher Baer et al JPC 111(1),(2007),16
mass spectrom} Max Lst Sq Error Cp @ 200 & 6000 K 0.60%.
C6H15P (C2H5)3P T 2/13C 6.H 15.P 1. 0.G 200.000 6000.000 B 118.15706 1
1.57061003E+01 3.98562793E-02-1.43499662E-05 2.31005729E-09-1.37770128E-13 2
-2.56136609E+04-5.02306062E+01 9.52229173E+00 7.00356897E-03 1.36902339E-04 3
-1.84319433E-07 7.42759342E-11-2.16463004E+04-6.68140794E+00-1.76156026E+04 4
34390-43-7
C6H15P+ TriethylPhosphine cation (C2H5)3P+ SIGMA=3 STATWT=2 IA=36.7646
IB=55.7673 IC=80.7613 [Ir(C2H5)=4.62347 ROSYM=1 V(3)=860. cm-1]x3 Nu=3158,
3153.2(2),3151,3148,3143,3119,3107,3095,3074,3069.1(2),3065,3040,3020,1514.5(2),
1509.5,1506.5(3),1463,1451,1439.2(2),1432,1427,1299,1285,1277,1266,1259,1248,
1080,1069,1060,1018,1004,984,980,973.5,955,779,768,713,687.5,675,579,413,307,
272,254,233,229,171,160,115,[75,68.3,54.3 internal rotation] REF=Burcat
B3LYP/6-31G(d) HF298=577.8+/-4. kJ thermal Electron REF=Korcher Baer et al
JPC 111(1),(2007),16 mass spectrom Max Lst Sq Error Cp @ 6000 K 0.58%.
C6H15P+ (C2H5)3P+ T 8/16C 6.H 15.P 1.E -1.G 298.150 6000.000 B 118.15651 1
1.61385384E+01 4.06790654E-02-1.46124644E-05 2.34873392E-09-1.39928939E-13 2
6.14795590E+04-5.40351004E+01 3.46828914E+00 6.17172074E-02-6.99315361E-06 3
-2.84190736E-08 1.46406751E-11 6.58267981E+04 1.52008685E+01 6.94929707E+04 4
670-54-2
C6N4 TetraCyanoEthylene (CN)2C=C(CN)2 SIGMA=4 STATWT=1 IA=56.82028
IB=57.6820 IC=114.5022 Nu=2369,2349,2345(2),1588,1305,1168,982,736,610,603.5,
597,536,518,474,438,390,268,254,154,146,119,106,76 HF298=163.32+/-2 kcal
REF=Burcat G3B3 {HF298=168.2 kcal REF=NIST 94; HF298=164.46 kcal REF=Webbook
from 1972 data} Max Lst Sq Error Cp @ 1300 K 0.46%.
C6N4 (CN)2C=C(CN)2T 2/16C 6.N 4. 0. 0.G 200.000 6000.000 B 128.09116 1
1.71742659E+01 1.02785218E-02-3.84646286E-06 6.37823674E-10-3.88916016E-14 2
7.58998019E+04-5.61236015E+01 2.70289388E+00 7.29911292E-02-1.19953583E-04 3
1.03374612E-07-3.49097955E-11 7.90072271E+04 1.36541772E+01 8.21853459E+04 4
3470-17-5
C6N6O6 BENZOTRIFUROXAN (BTF) SIGMA=3 A=B=0.15716 C=0.07858 NU=86(2),104,164,
183(2),276(2),312,372(2),[420],428(2),509,[570(2)],642(2),649,[651],740(2),
[736(2),810],785,886,931,[935(2),965(2)],1099,[1082(2)],1290,[1304(2),1415(2)],
1487,[1570(2)],1602,1659,[1656(2)] REF=Gong, Xiao & Dong Chineese J. Struct.
Chem. 18,(1999),124-130 NO GASEOUS HEAT OF FORMATION AVAILABLE HF298(Solid)=
144.9 +/-0.8 kcal REF=Rouse J. Chem. Eng. Data, 21,(1976),16-20. Max Lst Sq
Error Cp @ 1300 K 0.53 %.
BENZOTRIFUROXAN T 8/99C 6.N 6.O 6. 0.G 200.000 6000.000 D 252.10284 1
3.25028258E+01 1.96519737E-02-7.62353333E-06 1.29360949E-09-8.01216134E-14 2
-1.33442030E+04-1.47193860E+02-8.43434844E-01 1.03343605E-01-6.42039528E-05 3
-7.99732470E-09 1.54458617E-11-3.76608113E+03 2.69680087E+01 N/A 4
13232-74-1
C6N6O12 Hexanitrobenzene (HNB) C6(NO2)6 SIGMA=12 STATWT=1 IA=286.4788
IB=286.6255 IC=522.6130 [Ir(NO2)=5.96 ROSYM=2 V(3)=380. cm-1 estim.]x6
Nu=1696.6(3),1691(2),1690,1622.7(3),1421.7(2),1413,1389.4(2),1384.5(3),1361,
1232,1177,976.2(2),896(2),882,837,816,787,777.8(2),751(2),742(2),678,643.4(2),
636.3(2),593,476.3(2),370,351,329(2),305(2),263(2),203(2),182.5,173(2),170(2),
135,102,97.4 REF=Burcat B3LYP/6-31G(d) HF298=4.18 kcal REF=Purdue U AAE
Propulsion Database {HF298=-2.3 kcal REF=NIST 94; HF298=44.8 kcal method of
REF=Keshavarz & Tehrani Prop. Explos. Pyrotech 32(2),(2007),155; HF298=82.23
kcal REF=Liao, Ju, Zhao, Yi Propel. Explos. Pyrotech. 35,(2010),567} Max Lst
Sq Error Cp @ 1300 K 0.58%.
C6N6O12 C6(NO2)6 T 8/14C 6.N 6.O 12. 0.G 200.000 6000.000 B 348.09744 1
4.28563034E+01 2.55191357E-02-1.03635091E-05 1.79300594E-09-1.12102488E-13 2
-1.49532915E+04-1.78820038E+02 1.40662185E+01 7.44316159E-02 8.08179561E-06 3
-7.24195433E-08 3.55327467E-11-5.34371418E+03-2.22540054E+01 2.10344566E+03 4
20888-06-6
C6T6 HexaTritium Benzene SIGMA=12 STATWT=1 IA=18.8143 IB=20.9148 IC=39.729
Nu=3197,2047.5,2040.5,2030,2022,2005,1598,1594,1407,1348,1338,1167,962,931,922,
894,792,744,724.3(2),705,694,661,595,568.5(2),544,449,342,320 HF298=6.9725+/-2.
kcal REF=Burcat G3B3 Approximate Polynomial Calculation Max Lst Sq Error Cp @
1300 K 0.65%.
C6T6 Benzene T-6 T 9/12C 6.D 6. 0. 0.G 200.000 6000.000 D 90.1632 1
1.56429317E+01 1.76475265E-02-6.65851166E-06 1.11026606E-09-6.79641320E-14 2
-3.56484906E+03-6.33150966E+01-3.37933522E+00 6.70158885E-02-4.74359653E-05 3
7.91212665E-09 3.56153385E-12 1.93935668E+03 3.59317717E+01 3.50867820E+03 4
129066-01-9
C7 linear SIGMA=2 STATWT=1 B0=0.030613 Nu=2154,1547,549,2138,1898,1077,
496(2),190(2),708(2),293(2),80(2) REF=Van-Orden Saykally Chem. Rev. 98,(1998),
2313 HF0=312.94+/-2 kcal REF=Karton Tarnopolsy Martin Molec Phys 107,(2009),
977 {HF298=317+/-4 kcal REF=Van-Orden Saykally Chem. Rev. 98,(1998),2313}
C7 linear singlet T04/09C 7. 0. 0. 0.G 200.000 6000.000 B 84.07490 1
1.26083266E+01 6.67144456E-03-2.52621952E-06 4.22093703E-10-2.58706421E-14 2
1.54475261E+05-3.71489229E+01 3.38696683E+00 4.56108600E-02-7.47844134E-05 3
6.56305567E-08-2.26941954E-11 1.56544526E+05 7.67058229E+00 1.59039879E+05 4
335-57-9
C7F16 PERFLUOROHEPTANE SIGMA=18 CALCULATED and EXTRAPOLATED USING NIST 93 AND
BOZZELLI & RITTER'S PROGRAM. HF298=-3383.60 KJ REF=DOMALSKI & HEARING JCPRD 22
(1993) p. 1059 Max Lst Sq Error Cp @ 1400 K 0.2%.
C7F16 T12/94C 7F 16 0 0G 298.150 5000.000 D 388.05145 1
0.49255494E+02 0.15917852E-01-0.66760164E-05 0.12359725E-08-0.84204573E-13 2
-0.42550985E+06-0.20796807E+03-0.31954899E+01 0.18606616E+00-0.21215520E-03 3
0.11047553E-06-0.21600066E-10-0.41264667E+06 0.55907556E+02-0.40699560E+06 4
129066-03-1
C7H linear Radical SIGMA=1 STATWT=2 IB=96. Nu=3321,2223,2154,2055,1317,1004,
535,625(2),527(2),467(2),336(2),201(2),80(2) HF298=1090+/-30. kJ REF=Dorofeeva
& Gurvich Thermochim Acta 197, (1992), 53. Max Lst Sq Error Cp @ 1300 K 0.41%.
C7H T11/07C 7.H 1. 0. 0.G 200.000 6000.000 C 85.08284 1
1.38132116E+01 7.95859010E-03-2.91518811E-06 4.76873382E-10-2.88137491E-14 2
1.26161388E+05-4.23319022E+01 1.11875016E+00 6.91735517E-02-1.24650496E-04 3
1.12445894E-07-3.87830270E-11 1.28585392E+05 1.73765697E+01 1.31096120E+05 4
155204-50-5
C7H4 TriEthynylMethane CH(CCH)3 SIGMA=3 STATWT=1 IA=30.4574 IB=30.4668
IC=57.7644 Nu=3496,3495(2),2988,2254.5,2247(2),1300.3(2),1032(2),849.5,
637(2),634,626,624(2),565.6,543(2),329,324(2),155.5,127(2) HF298=173.467+/-2.
kcal REF=Burcat G3B3 {HF298=161.6 kcal REF=NIST 94 est.} Max Lst Sq Error Cp
@ 6000 K 0.38%
C7H4 CH(CCH)3 T 4/13C 7.H 4. 0. 0.G 200.000 6000.000 B 88.10666 1
1.47579036E+01 1.39510918E-02-4.89898038E-06 7.78963744E-10-4.61443141E-14 2
8.16485832E+04-4.84301304E+01-1.08415641E+00 8.25042003E-02-1.25034817E-04 3
9.88369253E-08-3.06793177E-11 8.48715121E+04 2.74900595E+01 8.72914854E+04 4
80039-46-9
C7H4(NO2)3 TriNitroBenzyl Radical SIGMA=2 STATWT=2 IA=155.5231 IB=156.8001
IC=304.7800 Ir(CH2)=0.28685 ROSYM=3 V(3)=1224. cm-1 [Ir(NO2)o,m=5.96 ROSYM=2
V(3)=800. cm-1]x2 Ir(NO2)p=5.96 ROSYM=2 V(3)=1000. cm-1 est Nu=3352,3274(2),
3248,1656(2),1639,1604,1559,1514,1444(2),1393,1384,1375,1356,1304,1229,1180,
1100,1029,966,960,949,902,869,832(2),784,763,742,737,707.1(2),612,570,548,513,
455,428,399,375,351,334,320,292,196,181,155,118 REF=Burcat B3LYP/6-31G(d)
HF298=37.9 kcal REF=NIST 94 {HF298=38.45 kcal REF=Pitz & Wesbrook Proc. Comb.
Inst. 31,(2007),2343 THERM} Max Lst Sq Error Cp @ 1300 K 0.51%.
C7H4(NO2)3 TNT r T 7/14C 7.H 4.N 3.O 6.G 200.000 6000.000 B 226.12328 1
3.10347187E+01 2.34058458E-02-8.92217776E-06 1.49160232E-09-9.13232592E-14 2
6.47840460E+03-1.29816846E+02 1.69494283E-01 1.12334236E-01-9.89242505E-05 3
3.46462694E-08-1.30708323E-12 1.48346101E+04 2.87176016E+01 1.90719116E+04 4
100-47-0
C7H5N PHENYL-CN (BENZONITRILE) SIGMA=1 STATWT=1 IA=14.8498 IB=54.4618
IC=69.3115 Nu=3223(2),3212,3204,3193,2349,1660,1634,1541,1492,1368,1339,1227,
1212,1197,1113,1056,1018,1008,976,941,861,777,775,704,638,570,559,465,411,392,
165,147 HF298=50.924 kcal REF=Burcat G3B3 calc {HF298=52.3 kcal REF=STULL
WESTRUM & SINKE (1969) also Evans & Skinner Trans Farad. Soc 55(1959),255}
C7H5N PhenylCN T09/06C 7.H 5.N 1. 0.G 200.000 6000.000 B 103.12134 1
1.39611995E+01 2.07534433E-02-7.52243164E-06 1.22215832E-09-7.35027372E-14 2
1.91070298E+04-4.92867771E+01 8.92342266E-01 3.58896831E-02 3.08693607E-05 3
-7.31392091E-08 3.38286898E-11 2.36204064E+04 2.29691290E+01 2.56258055E+04 4
273-53-0
C7H5NO Benzoxazole SIGMA=1 STATWT=1 IA=21.1655 IB=49.4024 IC=70.5679
Nu=3291,3228,3223,3208,3194,1673.5,1655,1580.5,1524,1496,1399,1340,1314,1272,
1190,1179.5,1133,1100.5,1033,980.5,942,936,882,876,858,799,776,764,635,633,587,
549,432,421,263,229 HF298=28.61+/-8 kJ REF=Burcat G3B3 {HF298=29.3 kJ
REF=Dorofeeva et al G4 calc; HF298=45.1+/-0.5 kJ REF=Steele et al JCT 24,
(1992),449 error? HF0?} Max Lst Sq Error Cp @ 200 K 0.89%.
C7H5ON BenzoxazoleT 5/12C 7.H 5.N 1.O 1.G 200.000 6000.000 B 119.12074 1
1.56706689E+01 2.21809321E-02-8.10530700E-06 1.32420349E-09-7.99544490E-14 2
-4.05294621E+03-6.09943719E+01-2.49438279E-01 3.55982584E-02 5.64044592E-05 3
-1.10125566E-07 4.93628298E-11 1.62912796E+03 2.80948503E+01 3.44099556E+03 4
271-58-9
C7H5NO Anthranil (Benzisoxazole) SIGMA=1 STATWT=1 IA=21.2709 IB=51.0404
IC=72.3113 Nu=3288,3226,3215,3201,3191,1699,1611,1571,1511,1442,1424,1394.5,
1298,1270,1192,1170,1162,1013,997,962,937,921,906,863,805,772,769.5,748,615,
608.5,561.5545.5,446,407,257,214.5 HF298=43.767+/-2 kcal REF=Burcat G3B3
{HF298=180.8+/-2.1 kJ REF=Matos et al Eur J Org Chem 41,(2009),308} Max Lst Sq
Error Cp @ 200 K 0.83%.
C7H5NO Anthrani T 5/12C 7.H 5.N 1.O 1.G 200.000 6000.000 B 119.12074 1
1.59305761E+01 2.19329785E-02-8.01209455E-06 1.30869180E-09-7.90060365E-14 2
1.44976993E+04-6.21112913E+01-5.74471624E-01 4.00061215E-02 4.50006254E-05 3
-9.85283399E-08 4.51772104E-11 2.02032835E+04 2.92869927E+01 2.20343481E+04 4
95-16-9
C7H5NS Benzothiazole SIGMA=1 STATWT=1 IA=26.5906 IB=63.1001 IC=69.6907
Nu=3238,3222,3213,3203,3191,1654,1614,1548,1503,1477,1363.5,1336,1303,1234,1192,
1152.5,1075,1047,988,949,882,875,831,802,774,740,715,665,599,538,509,495,431.5,
356.5,214.5,196.5 REF=Burcat G3B3 HF298=204.17+/-0.37 kJ REF=Steele et al
JCT 24,(1992),449 {HF298=196.991+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp
@ 200 K 0.68%
C7H5NS Benzothiaz T 5/12C 7.H 5.N 1.S 1.G 200.000 6000.000 B 135.18734 1
1.66443025E+01 2.12477198E-02-7.75347702E-06 1.26554517E-09-7.63633749E-14 2
1.69080095E+04-6.45478007E+01-9.23876762E-01 4.91355263E-02 1.97405196E-05 3
-7.21021911E-08 3.54777490E-11 2.25987315E+04 3.07414613E+01 2.45558668E+04 4
272-16-2
1,2-C7H5NS 1,2-Benzothiazole SIGMA=1 STATWT=1 IA=25.7492 IB=64.8431
IC=90.5223 Nu=3216,3208,3197,3194,3189,1653,1551,1503,1462,1381,1339,1280,1249,
1196,1160,1080,1047,991,952,907,894,867,766,752,739,723,669,584,541,498,496,
431.5,341,206,198 HF298=52.16+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp
@ 200 K 0.66%.
1,2-C7H5NS 1,2-BeT 5/12C 7.H 5.N 1.S 1.G 200.000 6000.000 B 135.18734 1
1.66087672E+01 2.13052698E-02-7.77998011E-06 1.27043561E-09-7.66810396E-14 2
1.86092899E+04-6.42751811E+01-7.13372009E-01 4.80097590E-02 2.17086137E-05 3
-7.35158465E-08 3.58386573E-11 2.42631561E+04 2.98830575E+01 2.62477813E+04 4
879867-36-4
C7H5N2O4 2,4-DiNitroToluene-6-yl C7H5(NO2)2* SIGMA=1 STATWT=2 IA=54.8149
Ir(NO2)o=5.96 ROSYM=2 V(3)=800. cm-1 Ir(NO2)p=5.96 ROSYM=2 V(3)=1000. est
Nu=3287,3241,3157,3144,3076,1670,1663,1634,1568,1507.3(2),1465,1436,1410,1398,
1386,1353,1224,1202,1139,1068,1063,1016,961,929,909,844,799,774,742,709,661,644,
567,519,507,456,389,351,338,287,282,222,167,162 REF=Burcat B3LYP/6-3G(d)
HF298=64.2 kcal REF=NIST 94 {HF298=65.37 kcal REF=Pitz & Westbrook Proc.
Comb Inst 31,(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.53%.
C7H5(NO2)2 2,4-D T 7/14C 7.H 5.N 2.O 4.G 200.000 6000.000 B 181.12568 1
2.47264450E+01 2.38382559E-02-8.93314076E-06 1.47925660E-09-9.00325333E-14 2
2.18763446E+04-9.90430366E+01 1.49527200E+00 7.96973766E-02-4.10184492E-05 3
-1.28843874E-08 1.37309721E-11 2.86997700E+04 2.29483847E+01 3.23065099E+04 4
879867-37-5
C7H5N2O5 2-Methyl-3,5-Dinitro Phenoxy radical C7H5(NO2)2O* SIGMA=1 STATWT=2
Ir(CH3)=0.51666 ROSYM=3 V(3)=1224. cm-1 Nu=3278,3265,3181,3129,3070,1673,
1656,1584,1553,1509,1492,1474,1441,1424,1401,1392,1353,1509,1492,1474,1441,1424,
1401,1392,1353,1286,1216,1163,1100,1069,1046,969,925,920,913,823,776,762,746,
704,700,655,559,536,502,463,428,371,345,342,308,259,198,184,163,129
REF=Burcat B3LYP/6-31G(d) HF298=-4.0 kcal REF=NIST 94 {HF298=-2.73 kcal
REF=Pitz & Westbrook Proc Comb Inst 31,(2007),2343} Max Lst Sq Error Cp @
1300 K 0.53%.
C7H5(NO2)2O* T 7/14C 7.H 5.N 2.O 5.G 200.000 6000.000 B 197.12508 1
2.68665120E+01 2.47027504E-02-9.26818384E-06 1.53609119E-09-9.35524042E-14 2
-1.32319061E+04-1.09179012E+02 1.98035161E+00 8.65174528E-02-5.09141763E-05 3
-4.86559044E-09 1.10255797E-11-5.99450541E+03 2.10908986E+01-2.01286666E+03 4
118-96-7
C7H5(NO2)3 TNT Tri-Nitro-Toluene Solid Cp 290-345 REF= Yin,Ziru,Ganghe,
Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=68.1 cal
REF=Lenchitz et al JCT 3,(1971),689 HF298(solid)=-15.1+/-1.2 kcal REF=Rouse J.
Chem. Eng. Data 21 (1976),16-20 {HF298=-26 kJ REF=Agrawal High Energy Materials
Wiley-VCH 2010; HF298(sol)=-16.32 kcal REF=Keshavarz J. Hazard. Material 169,
(2009),890} Max Lst Sq Error Cp @ 340 K **1.7 %**
TNT Solid Yin T12/08C 7.H 5.N 3.O 6.S 290.000 353.800 F 227.13122 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.76323267E+03-6.62925737E+01 3.45483562E-01 3
-7.95964538E-04 6.85394484E-07-2.83973511E+05-1.70172124E+04-7.59857165E+03 4
118-96-7
C7H5(NO2)3 TNT Tri-Nitro-Toluene SIGMA=2 STATWT=1 IA = 151.9571
IB= 161.4057 IC=305.6182 Ir(NO2)para=5.96 ROSYM=2 V(2)=3.11 kcal
(Ir(NO2)meta=5.96 ROSYM=2 V(2)=7 kcal)x2 Ir(CH3)=0.51666 ROSYM=3 V(3)=3.5
kcal NU=3273(2),3192,3160,3091,1678(2),1649,1635,1616,1517,1501,1486,1443,1434,
1407,1397,1394,1362,1225(2),1189,1105,1064,1056,959.5(2),950,918,836,803,783,
780,743,736,712,666,657,547,537,479,469,387,368,353,328,324,296,196,189,182,151,
122 REF=Burcat B3LYP calc HF298=5.76 kcal REF=Lenchitz et al J. Chem.
Thermodyn 3,(1971),689 Max Lst Sq Error Cp @ 1300 K 0.57%
C7H5(NO2)3 (TNT) A 8/05C 7.H 5.N 3.O 6.G 200.000 6000.000 B 227.13122 1
3.18243437E+01 2.61420691E-02-1.00880385E-05 1.69978925E-09-1.04624131E-13 2
-1.04731295E+04-1.37140750E+02 3.19573446E+00 8.62220253E-02-2.31687328E-05 3
-4.31207526E-08 2.63452650E-11-1.60910932E+03 1.54067756E+01 2.89852800E+03 4
N/A
C7H5N3O6 2-Methyl-3,5-Nitro-PhenylNitrite C7H5(NO2)2-ONO SIGMA=1 STATWT=1
IA=153.7957 IB=180.5180 IB=227.8470 Ir(CH3)=0.51666 ROSYM=3 V(3)=1000. cm-1
[Ir(NO2)=5.96 ROSYM=2 V(3)=400. cm-1]x2 Ir(NO)=1.8102 ROSYM=2 V(3)=600.
Nu=3280,3263,3181,3142,3082,1861,1675,1662,1631,1617,1516,1509,1489,1449,1436,
1403,1393,1358,1273,1225,1205,1112,1070,1063,992,944,939,928,849,808,780,774,
746,717,689,655,595,565,534,496,433,411,359,350,339,310,257,253,183,168,162,143,
105 REF=Burcat B3LYP/6-31G(d) HF298=-42.012 kJ REF=Pitz & Westbrook Proc.
Comb. Inst. 31,(2007),2343 Supplement Database THERM Max Lst Sq Error Cp @
1300 K 0.54%.
C7H5(NO2)2-ONO 2 T 7/14C 7.H 5.N 3.O 6.G 200.000 6000.000 B 227.13122 1
2.96870690E+01 2.72801050E-02-1.02340602E-05 1.69516526E-09-1.03235724E-13 2
-1.73770968E+04-1.20139902E+02 5.96187207E+00 7.78982455E-02-2.52948944E-05 3
-2.93860983E-08 1.91459185E-11-1.00202070E+04 6.20836119E+00-5.05285339E+03 4
479-45-8
C7H5N5O8 Tetryl Solid N Methyl-N,2,4,6-tetranitroaniline Cp 290-345 REF= Yin,
Ziru,Ganghe,Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521
S298=78.9 REF=Dorofeeva estimates HF298(solid)=9.8+/- 1.1 kcal REF=Krien,
Licht, Zierath Thermochim Acta 6, (1973), 465-472. {HF298=34. kJ (solid? g?)
REF=J P Agrawal High Energy Materials Wiley-VCH 2010} Max Lst Sq Error Cp @
335 K 0.70 %
Tetryl Solid Yin T12/08C 7.H 5.N 5.O 8.S 290.000 401.500 F 287.14350 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.53679003E+03 2.97271189E+01-1.28541885E-01 3
2.45677286E-04-1.74152468E-07 1.72331689E+05 9.51707706E+03 4.93152332E+03 4
479-45-8
C7H5N5O8 Tetryl gas Methyl-N,2,4,6-tetranitroaniline SIGMA=1 STATWT=1
IA=181.7239 IB=299.1157 IC=420.911 [Ir(NO2)=5.96 ROSYM=2 V(3)=280 cm-1]x4
Ir(CH3)=0.52 ROSYM=3 V(3)=480. cm-1 Ir(-N(CH3)NO2)=7. ROSYM=1 V(3)=800 cm-1
Nu=3128,3060,3051,2990,2959,2067,1929(2),1919,1782,1764,1606,1598,1586,1575,
1546,1510,1406,1378,1357,1352,1327,1299,1254,1192,1117,1048,1019,1001,983,975,
964,868,815,780,764,749,747,680,675,661,642,625,573,532,523,474,463,399,370,356,
341,307,298,287,240,178,155,151,141,135,113,95 REF=Burcat MOPAC 2000 PM3
HF298=36.4+/-3. kcal REF=Osmont, Catoire et al C&F 151,(2007),262 {HF298=26.3
kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 1300 K 0.61%.
C7H5N5O8 Tetryl T 7/13C 7.H 5.N 5.O 8.G 200.000 6000.000 D 287.14350 1
3.46741298E+01 3.34548143E-02-1.28801468E-05 2.16482768E-09-1.32962998E-13 2
3.82807222E+03-1.37186769E+02 9.76393105E+00 8.05790466E-02-1.51604278E-05 3
-3.99133855E-08 2.20114976E-11 1.20269097E+04-2.60734825E+00 1.83170866E+04 4
2652-65-5
C7H5O Benzaldehyde Radical C6H5-C*=O SIGMA=1 STATWT=2 IA=15.5493 IB=53.4675
IC=69.0168 Ir=2.03795 ROSYM=2 V(3)=1300 cm-1 estim Nu=3218,3215,3206,3198,
3188,1894,1651,1635,1529,1493,1365,1345,1210,1195,1171,1108,1051,1019,1011,983,
951,869,811,767,702,635,623,467,440,418,241,205 HF298=116.8 kJ REF=Marochkin
& Dorofeeva Comp & Theor. Chem 991,(2012),182 {HF298=29.781 kcal REF=Burcat
G3B3 calc 2008; HF298=116.3+/-10.9 kJ REF=Luo Compre Handbook Chem. Bond Ener
CRC 2007} Max Lst Sq Error Cp @ 200 K 0.65% @ 6000 K 0.52%.
C7H5O C6H5-C*O T01/13C 7.H 5.O 1. 0.G 200.000 6000.000 B 105.11400 1
1.47994023E+01 1.95514720E-02-7.08123633E-06 1.14801298E-09-6.89549591E-14 2
7.31104209E+03-5.20904315E+01 1.46730503E+00 3.41141681E-02 3.62308046E-05 3
-8.05023430E-08 3.70387613E-11 1.19154901E+04 2.17255734E+01 1.40477310E+04 4
121-14-2
C7H6N2O4 2,4-DiNitroToluene SIGMA=1 STATWT=1 IA=56.6472 IB=152.5173
IC=207.6987 [Ir(NO2)=5.96 ROSYM=2 V(3)=320. cm-1]x2 Ir(CH3)=0.52 ROSYM=3
V(3)=1000. cm-1 Nu=3780,3254,3210,3144(2),3073,1674,1671,1632,1613,1523,1515,
1505,1446,1437,1404,1392,1367,1297,1226,1180,1157,1086,1072,1036.6,997,963,936,
859,847,801,779,744,716,683,652,577,530,503,447,396,355,352,296,288,220,169,159
REF=Burcat B3LYP/6-31G(d) HF298=33.2+/-3.3 kJ REF=Lenchitz et al JCT 3(1971),
689 HF298(s)=-66.4+/-3 kJ REF=Lenchitz et al ibid Max Lst Sq Error Cp @ 1300
K 0.55%.
C7H6N2O4 2,4-DNT T 7/14C 7.H 6.N 2.O 4.G 200.000 6000.000 B 182.13362 1
2.35221828E+01 2.73817681E-02-1.01639593E-05 1.67368536E-09-1.01502645E-13 2
-6.39055734E+03-9.31598400E+01 3.84246274E+00 5.43102671E-02 2.97793837E-05 3
-8.57666259E-08 4.01466866E-11 3.20905480E+02 1.49674026E+01 3.99301943E+03 4
100-52-7
C7H6O BENZALDEHYDE SIGMA=1 STATWT=1 IA=16.033 IB=53.65 IC=69.661 ROSYM=2
Ir=1.48 V(3)=1713.8 NU=3084,3063(2),3036,3026,2817,1728,1614,1603,1491,1460,
1387,1314,1276,1202,1168,1160,1074,1026,996,825,649,617,437,224,1003,996,978,
918,852,740,688,450,404,217 HF298=-39.18 kJ REF=Burcat G3B3 {HF298=-36.8 KJ
REF=Ambrose, Connett, Green, Hales, Head, & Martin J. Chem. Thermo. 7 (1975),
1143. in excellent agreement with their values} Max Lst Sq Error Cp @ 200 K
0.76% @ 6000 K 0.56%
C7H6O C6H5-CHO T08/08C 7.H 6.O 1. 0.G 200.000 6000.000 B 106.12194 1
1.56015162E+01 2.18827888E-02-8.01082769E-06 1.30962791E-09-7.91372656E-14 2
-1.20437393E+04-5.86979950E+01 1.57674040E+00 3.02180643E-02 5.99285319E-05 3
-1.09114726E-07 4.80953568E-11-6.86186490E+03 2.06412628E+01-4.71212086E+03 4
65-85-0
C7H6O2 Benzoic Acid C6H5-C(O)OH SIGMA=1 STATWT=1 IA=21.6968 IB=68.6680
IC=90.3648 Ir(COOH)=4.7535 (G3B3) ROSYM=2 V(3)=280. cm-1 Nu=3700,3232,3228,
3210,3200,3188,1821,1663,1642,1543,1498.5,1395,1368,1354,1224,1203,1195,1129,
1104,1054,1020,1010,986,958.5,869,818,778,730,705,638,632,612,497,437,416.5,384,
216,160 HF298=-71.545+/-2. kcal REF=Burcat G3B3 {HF298=-69.36 kcal REF=Stull
Westroom & Sinke 1969} HF298(solid)=-385.2 kJ REF=NIST Webbook Max Lst Sq
Error Cp @ 200 K 0.70%
C7H6O2 C6H5-COOH T 2/11C 7.H 6.O 2. 0.G 200.000 6000.000 B 122.12134 1
1.61565224E+01 2.36670124E-02-8.61709181E-06 1.40139341E-09-8.42751215E-14 2
-4.35702715E+04-5.92512040E+01 1.61115192E+00 3.47975197E-02 5.39575952E-05 3
-1.04489253E-07 4.66465473E-11-3.83218865E+04 2.24209816E+01-3.60026364E+04 4
3551-27-7
C7H7 2,4,6-Cycloheptatriene-1-yl SIGMA=2 STATWT=2 Ia=22.6219 Ib=22.6281
Ic=45.2499 Nu=3198,3189.3186,3171,3154,3148(2),1660,1636,1560,1505,1494,1429,
1316,1298,1256,1198,1009,993,984,981,968,916,908,851,844,769,754,657,567,517,
448,421,290,161.6,70.6 HF298=280.7+/-8. kJ HF0=298.3 kJ REF=Burcat G3B3
calc. Max Lst Sq Error Cp @ 200 K 0.72%.
C7H7 Cyheptatrien A09/05C 7.H 7. 0. 0.G 200.000 6000.000 B 91.13048 1
1.37839351E+01 2.32922891E-02-8.36543230E-06 1.35064040E-09-8.08726926E-14 2
2.71779724E+04-4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05 3
-9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04 4
2154-56-5 [F&W notation A1CH2-]

C7H7 BENZYL RAD STATWT=2. SIGMA=2. A0=.1845 B0=.0899 C0=.0605 IR=0.2830
ROSYM=2 V(2)=3880 cm-1 NU=3087,3070,3056,3051,1555,1465,1456,1248,1151,1004,
958,801,513,923,803,343,378,947,862,744,675,657,463,195,3141,3075,3058,1534,
1433,1313,1295,1140,1083,944,604,(485 rottor) HF298=208.0+/-1.9 KJ
REF=IUPAC DATA SHEET 2003 {HF298=215.5 kJ REF=Thergas; HF298=207.9 kJ (G4)
REF=Marochkin & Dorofeeva Comp. & Theo Chem 991,(2012),181} MAX LST SQ ERROR
Cp @ 200 K **1.3%** (0.64% @ 6000 K)
C7H7 BENZYL RAD IU3/03C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1
0.14723052E+02 0.23034244E-01-0.84847359E-05 0.13916962E-08-0.84247967E-13 2
0.17990189E+05-0.55950989E+02-0.12303836E+01 0.48986376E-01 0.13815518E-04 3
-0.62587233E-07 0.31595731E-10 0.23192877E+05 0.30555495E+02 0.25016622E+05 4
6711-19-9
C7H7+ Benzyl Rad. Cation C6H5CH2+ SIGMA=2 STATWT=2 IA=15.7229 IB=30.1251
IC=45.646 Ir(CH2)=o.283 ROSYM=2 V(3)=2000. cm-1 est. Nu=3274,3242,3239,
3222(2),3217,3178.5,1676,1610,1587,1515,1488,1434,1397,1363,1221,1211,1142,1107,
1053.5,1028,1014,1003.6(2),992,852,825,801,645,630,610,535,420,360,343
HF298=918.76+/-8 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61%.
C7H7+ C6H5CH2* T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 B 91.12993 1
1.33134528E+01 2.33539919E-02-8.41216355E-06 1.36117066E-09-8.16376509E-14 2
1.03918244E+05-4.94188657E+01-4.34522136E+00 6.39140303E-02-2.83974977E-05 3
-1.23158691E-08 1.06793721E-11 1.09225735E+05 4.38643233E+01 1.10500799E+05 4
22904-44-5
C7H7 o-Toluene radical o-C6H4*CH3 SIGMA=1 STATWT=2 IA=14.1871 IB=33.7054
IC=47.3720 Nu=3205,3194,3180,3167,3128.5,3106,3050,1653,1597,1527,1512,1493,
1459,1439,1342,1289,1230,1186,1143,1070,1054.5,1009.5,985,976,929,851,797.5,746,
682,633,518,485,419,328,204.4,36.42 REF=Burcat B3LYP/6-31G(d) HF298=74.5+/-2.1
kcal REF=DaSilva, Chau, Bozzelli JPC A 111,(2007),8663 {HF298=71.6 kcal
C7H7 o-Toluene RadT10/13C 7.H 7. 0. 0.G 200.000 6000.000 B 91.13048 1
1.28543060E+01 2.42712778E-02-8.75277064E-06 1.41703290E-09-8.50082345E-14 2
3.10872386E+04-4.29177096E+01 2.43474215E+00 2.10368651E-02 7.20305506E-05 3
-1.14038924E-07 4.82416036E-11 3.53949018E+04 1.83045052E+01 3.74896416E+04 4
2396-02-3
C7H7 p-Toluene radical p-*C6H4-CH3 B3LYP/6-31G(d) TS only. MOPAC 2000 TS only
NIST 94 does not differentiate between Isomers. Data from Thergas. HF298=74.5
+/-2.1 kcal REF=DaSilva, Chau, Bozzelli JPC A 111,(2007),8663 Max Lst Sq
Error Cp @ 1200 K 0.42%.
pC7H7 p-Toluene T10/13C 7.H 7. 0. 0.G 298.150 5000.000 E 91.13048 1
1.54341331E+01 1.92416695E-02-5.70424237E-06 9.84157486E-10-7.02026602E-14 2
3.00384746E+04-5.96982732E+01-4.02880163E+00 6.44353846E-02-3.94320298E-05 3
8.78225941E-09 1.28702427E-13 3.61578410E+04 4.37680018E+01 3.74896416E+04 4
68364-31-8
C7H7 Quadricyclane Appex Radical SIGMA=2 STATWT=2 IA=18.1057 IB=18.9705
IC=25.2086 Nu=298,530,557,688,727,732,740,770,783,821,859,905,910,914,978,990,
1011,1033,1037,1041,1055,1125,1214,1255,1270,1283,1324,1370,1372,3201,3207,3209,
3211,3218,3224,3247 HF298=127.753+/-0.5 kcal HF0=132.81 kcal REF=A. Burcat
G3B3 calc MAX Lst Sq Error Cp @ 200 K ***1.8%*** (0.54% @ 6000 K)
C7H7 Quadricyclan T05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1
1.45613991E+01 2.25398262E-02-8.08474676E-06 1.30450216E-09-7.80859341E-14 2
5.71439268E+04-5.78471674E+01-1.70080734E+00 3.04385802E-02 8.67461662E-05 3
-1.54864793E-07 6.96237489E-11 6.29484088E+04 3.38049379E+01 6.42874387E+04 4
177552-63-5
C7H7 Quadricyclane Basis Radical SIGMA=1 STATWT=2 IA=18.3406 IB=18.7504
IC=25.3788 Nu=392,530,634,659,735,743,776,820,838,873,906,939,945,962,997,1026,
1028,1046,1073,1085,1137,1198,1234,1251,1276,1292,1372,1381,1519,3049,3089,3190,
G3B3 calc Max Lst Sq Error Cp @ 200 K ***2.0%*** (0.56% @ 6000 K)
C7H7 Quadricyc BasT05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1
1.37020207E+01 2.35155030E-02-8.48400888E-06 1.37418106E-09-8.24731805E-14 2
6.29321526E+04-5.31007268E+01-8.65667695E-01 2.02947038E-02 1.09980739E-04 3
-1.75783782E-07 7.63992292E-11 6.86151415E+04 3.14499535E+01 6.99194396E+04 4
177552-64-6
C7H7 Quadricyclane Shoulder Radical SIGMA=1 STATWT=2 IA=18.1867 IB=19.2528
IC=24.8301 Nu=398,523,638,685,725,736,798,807,872,875,904,926,939,950,964,1016,
1034,1047,1076,1080,1171,1179,1210,1249,1257,1282,1336,1384,1516,3065,3110,3195,
G3B3 calc Max Lst Sq Error Cp @ 200 K ***2.03%** (0.55% @ 6000 K)
C7H7 QuadriShould T05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1
1.37942752E+01 2.34051131E-02-8.43790562E-06 1.36605463E-09-8.19586557E-14 2
6.38188219E+04-5.36181270E+01-9.44867622E-01 2.05614652E-02 1.10443183E-04 3
-1.77155804E-07 7.71416023E-11 6.95385117E+04 3.18007641E+01 7.08327779E+04 4
146893-89-2
C7H7+ C5H4*CH=CH2+ 2,4-Cyclopentadiene-1-vinyl-1-yl radical cation SIGMA=2
STATWT=1 IA=11.9761 IB=40.3107 IC=52.2868 Nu=3292,3285,3281,3268,3256,3212,
3192,1667,1618,1583,1514,1410,1335,1329,1313,1169,1136,1118,1094,1027,1011,
985.5,953,932,888,848,759,677,676,540,486.5,458.6,410,238,196,107.7
HF298=1065.6+/-8. kJ REF=Burcat G3B3 thermal electron convention {HF298=212.
kcal REF=Eraslan & Brown C&F 74,(1988),19 probably stationary electron convent.}
C7H7+ C5H4*CH=CH2 T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 B 91.12993 1
1.37056668E+01 2.31570207E-02-8.27091647E-06 1.33058018E-09-7.94765700E-14 2
1.21663988E+05-4.89981195E+01-2.72312101E+00 6.38004741E-02-3.57169511E-05 3
-2.29125202E-09 6.77372467E-12 1.26454545E+05 3.70614672E+01 1.28161491E+05 4
1122-62-9
C7H7ON 2-AcetylPyridine SIGMA=1 STATWT=1 IA=22.3383 IB=67.4954 IC=89.3105
Ir(CH3)=0.5308 ROSYM=3 V(3)=272. cm-1 Ir(CH3C(=O)-)=4.1896 ROSYM=1
V(3)=1234. cm-1 Nu=3225,3215,3197,3171(2),3111,3052,1806,1637,1631,1514,1510,
1501,1476,1413,1344,1322,1268,1190,1140,1120,1072,1054.5,1012,1010,981,970,917,
795,758(2),633,602.5(2),460,427,411,371,220,182 REF=Burcat G3B3 HF298=-41.3+/-
2.9 kJ REF=Freitas et al JCT 39,(2007),39 {HF298=-47.4+/-8. kJ REF=Dorofeeva
et al Struct Chem 22,(2011),1303 G4 calc} Max Lst Sq Error Cp @ 200 K 0.61%.
C7H7ON AcetylPyridT 5/12C 7.H 7.O 1.N 1.G 200.000 6000.000 B 121.13662 1
1.62880808E+01 2.59050758E-02-9.43221844E-06 1.53322647E-09-9.21563342E-14 2
-1.26653966E+04-5.91426335E+01 3.03223188E+00 3.07722631E-02 6.39184827E-05 3
-1.12392293E-07 4.88713241E-11-7.60469118E+03 1.66172921E+01-4.96721996E+03 4
99-99-0
C7H7NO2 p-NitroToluene SIGMA=2 STATWT=1 IA=21.2530 IB=105.1156 IC=125.8160
Ir(CH3)=0.52 ROSYM=3 V(3)=1000. Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1
REF=MOPAC 2000. Nu=3240,3086,3060,2980,2940,2930,2870,2460,2360,1960,1920,1780,
1700,1660,1600,1570,1525,1500,1470,1422,1382,1370,1355,1325,1300,1238,1210,1180,
1125,1090,1040,1020,960,853,840,790,740,682,653,632,618,528,465 REF=IR spectrum
NIST Webbook HF298=30.9+/-3.9 kJ REF=Lenchitz et al JCT 3,(1971),689
{HF298=30.96+/-12.5 kJ REF=Osmont, Catoire et al Comb Flame 151,(2007),262}.
HF298(s)=-48.2+/-3.0 kJ REF=Lenchitz et al JCT ibid. Max Lst Sq Error Cp @
1300 K 0.79%.
C7H7NO2 p-NT T 7/14C 7.H 7.N 1.O 2.G 200.000 6000.000 B 137.13602 1
1.06625120E+01 3.43087847E-02-1.26562256E-05 2.07733495E-09-1.25738335E-13 2
-2.89944981E+03-3.36641882E+01 3.42802259E+00 3.38745469E-03 1.28059265E-04 3
-1.64004066E-07 6.33959908E-11 1.70654529E+03 1.63535133E+01 3.71639459E+03 4
88-72-2
C7H7NO2 o-Nitrotoluene SIGMA=1 STATWT=1 IA=37.3987 IB=66.5712 IC=102.8537
Ir(CH3)=0.52 ROSYM=3 V(3)=1000. Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1
Nu=3255,3217,3204,3191,3141,3137,3068,1674,1640,1616,1527,1520,1507,1480,1447,
1394,1360,1314,1227,1198,1182,1101,1083,1074,1028,1001,974,889,871,807,805,745,
700,681,569,540,499,442,394,367,270,239,222 REF=Burcat B3LYP/6-31G(d)
HF298=8.1 kcal REF=NIST 94, THERM Max Lst Sq Error Cp @ 1300 K 0.57%.
C7H7NO2 2-NT T 7/14C 7.H 7.N 1.O 2.G 200.000 6000.000 B 137.13602 1
1.80913994E+01 2.70368240E-02-9.89406608E-06 1.61565113E-09-9.74570614E-14 2
-4.37667106E+03-6.92371559E+01 2.05427097E+00 4.32852833E-02 4.26414844E-05 3
-9.34633779E-08 4.22346906E-11 1.32770529E+03 2.01371410E+01 4.07605499E+03 4
26397-37-5
C7H7O Benzyl Alcohol Radical C6H5-CH2O* SIGMA=1 STATWT=2 IA=16.6866
IB=55.6999 IC=71.8119 Ir=3.2959 ROSYM=2 [V(3)=1050. cm-1 REF=est from
Borenstein, Group II Molec & Radicals Vol 24 Springer 2002] Nu=3287,3207,3195,
3184,3166,2914,2863,1664,1647,1545,1501,1394,1365,1359,1324,1219,1204,1192,1141,
1113,1088,1054,1018,1001,973,926,866,806,763,713,633,610,571,443,421,413,218,186
C7H7O C6H5CH2O T10/06C 7.H 7.O 1. 0.G 200.000 6000.000 B 107.12988 1
1.53622870E+01 2.44734564E-02-8.88520657E-06 1.44086796E-09-8.64632894E-14 2
7.83668460E+03-5.60472783E+01 1.39523472E+00 3.46572164E-02 5.32061504E-05 3
-1.03005070E-07 4.60514101E-11 1.28986478E+04 2.24851068E+01 1.51432991E+04 4
N/A (54976-95-3 Phenol, 2-methoxy- anion)

C7H7O2 p-guaiacyl (2-methoxyphenyol-p-yl) SIGMA=1 STATWT=2 IA=30.5777
IB=53.8845 IC=83.9255 Ir(CH3)=0.54 ROSYM=3 V(3)=0. Nu=3709,3212,3210,3197,
3162,3095,3033,1666,1610,1538,1525,1518,1491,1462,1389,1318,1292,1254,1236,1207,
1186,1133,1075,1055,919,823,816,790,776,680,587,538,528,510,457,428,345,316,248,
226.5,181 REF=Burcat B3LYP/6-31G(d) HF298=0.6 kJ REF=NIST 94 Max Lst Sq
Error Cp@ 1300 K 0.55%.
C7H7O2 p-guiacyl T10/12C 7.H 7.O 2. 0.G 200.000 6000.000 C 123.12928 1
1.67749896E+01 2.56328988E-02-9.23722254E-06 1.49516054E-09-8.96951379E-14 2
-7.72114543E+03-6.23665095E+01 1.41212343E+00 4.74352186E-02 1.94138684E-05 3
-6.40076453E-08 3.03225662E-11-2.51655356E+03 2.18597487E+01 7.21630018E+01 4
108-88-3
TOLUENE Liquid REF= TRC 10/86 TABLES. HF298(L)=12.18 kJ. {HF298=12.36+/-0.35 kJ
REF=ATcT C} Max Lst Sq Error Cp @ 500 K 0.23%
TOLUENE(L) P10/86C 7.H 8. 0. 0.L 178.150 500.000 C 92.14052 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.93676022E+01-1.94722686E-01 9.74773096E-04 3
-1.91472689E-06 1.48097019E-09-4.16318442E+03-1.12019966E+02 1.46490894E+03 4
108-88-3 [F&W notation A1CH3]

C7H8 TOLUENE STATWT=1 SIGMA=1 IA=14.652 IB=33.346 IC=48.000 Ir=0.5214
ROSYM=6 V(3)=4.876 cm-1 REF=Rudolph et al Z. Naturforshung 22A,(1967),940
NU=3085,3070,3058,2920,1604,1493,1378,1208,1176,1028,1002,784,524,973,841,406,
2979,1455(3),1040,983,893,734,690,467,217,3037,3028,2950,1540,1331,1313,1153,
1080,1040,620,347 REF=HITCHCOCK & LAPOSA J. Molec. Spectr.54,(1975),223
HF298=50.17 kJ HF0=73.48 kJ {HF298=50.40+/-0.35 kJ REF=ATcT C; V(3)=3.176
cm-1 REF=Melius BAC/MP4 A72L 1987} MAX LST SQ ERROR Cp @ 200 K 0.92 %.
C7H8 TOLUENE g 1/93C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1
1.29393610E+01 2.66922277E-02-9.68422041E-06 1.57392386E-09-9.46671699E-14 2
-6.76971149E+02-4.67249759E+01 1.61200102E+00 2.11179855E-02 8.53239986E-05 3
-1.32568501E-07 5.59411406E-11 4.09654820E+03 2.02969771E+01 6.03402967E+03 4
121-46-0
C7H8 NORBORNADIENE 2,5-BICYCLOHEPTADIENE SIGMA=2 IA=19.5824 IB=23.3894
IC=26.4927 REF=Burcat G3B3 NU=3105,3010,2939,1579,1455,1232,1109,938,877,777,
729,417,3073,1287,1240,1111,956,904,741,475,3075,3005,1319,1267,1157,944,914,
871,801,539,3101,2994,1548,1208,1064,1019,897,656.5,500 REF=Shaw et al JCP 89,
(1988),716 HF298=212.5+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=57.011+/-2.
kcal REF=Burcat G3B3; HF298=247.6 kJ REF=STEELE J. Chem Termody. 10,(1978),
919; HF298(liq)=179.133+/-1. kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K
**1.65%** @ 6000 K 0.59%.
C7H8 NorbornadieneT12/15C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1
1.39557551E+01 2.61957668E-02-9.49917216E-06 1.54347770E-09-9.28256475E-14 2
1.83379517E+04-5.61091920E+01-1.65163534E+00 3.06538283E-02 8.76025877E-05 3
-1.51289215E-07 6.67874366E-11 2.41811790E+04 3.29180661E+01 2.55577298E+04 4
278-06-8
C7H8 Quadricyclane (cyclobutane basis, on oposite edges two cyclopropane & their
appex connected by CH2) Tetracyclo[3.2.0.0(2,7).0(4,6)]heptane SIGMA=2 STATWT=1
IA=19.079 IB=19.2921 IC=25.8763 Nu=396,539,686,719,736,743,783,816,849,878,
919,927,943,968,982,1013,1029,1039,1058,1067,1086,1116,1202,1227,1261,1289,1297,
1303,1383,1409,1519,3048,3087,3193,3196,3204,3214,3217,3225 HF298=80.6+/-.5
kcal HF0=86.86 kcal REF=BURCAT G3B3LYP calc {HF298=336 kJ REF=Roth et al
Chem Berich 124,(1991),2499-2521 HF298=339.1+/-2.3 kJ REF=Steele J. Chem.
Thermodyn. 10(1978),919-927} HF298(L)=302.1+/-2.2 kJ REF=Steele J. Chem.
Thermodyn. 10(1978),919-927 Max Lst Sq Error Cp @ 200 K **** WARNING 2.23% ****
C7H8 QuadricycleneT05/04C 7.H 8. 0. 0.G 250.000 6000.000 B 92.13842 1
1.35968758E+01 2.61807581E-02-9.41882302E-06 1.52264588E-09-9.12588456E-14 2
3.33651653E+04-5.49086727E+01-5.59833875E-01 1.42094434E-02 1.36122373E-04 3
-2.06102120E-07 8.81203349E-11 3.92576729E+04 2.92384866E+01 4.05592633E+04 4
544-25-2
C7H8 1,3,5-CYCLOHEPTATRIENE SIGMA=1 STATWT=1 IA=19.5270 IB=25.9285 IC=41.5662
Nu=3162(2),3124.5(2),3121.5,3118.3,2996,2986,1671,1649.5,1624,1477,1421,1399,
1381,1338,1283,1266,1202.5(2),1106,1070,1004,996,982,940,927,877,794,772,742,
{HF298=182.8 kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 1986 Approximate Results}
C7H8 CyTriEne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1
1.32622377E+01 2.66001521E-02-9.59357633E-06 1.55312880E-09-9.31674960E-14 2
3.78986233E+04-4.89737596E+01 1.32860638E+00 2.71114749E-02 6.96550313E-05 3
-1.16480188E-07 5.01138504E-11 4.26273164E+04 2.01179034E+01 4.46373311E+04 4
2396-63-6
C7H8 1,6-HEPTADIYNE SIGMA=2 STATWT=1 IA=7.1749 IB=88.8764 IC=94.5013
Nu=3094(2),3120,3075,3054.3(2),3025(2),2242.2(2),1532,1506.2(2),1411,1370.5,
1338,1316,1279,1196,1100,1045,1041,1000.6,927.6,856,750,616.8(2),601(2),562,453,
360,353,319,203,101,98.5,94 REF=Burcat G3B3 No Internal Rot. HF298=94.584+/-2.
kcal REF=Burcat G3B3 {HF298=395.8 kJ REF=NIST 94} Max Lst Sq Error Cp @
6000 K 0.52%
C7H8 1,6-Diyne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1
1.42470330E+01 2.51617734E-02-8.94292233E-06 1.43341325E-09-8.53830962E-14 2
4.11205506E+04-4.75630597E+01 2.65093957E+00 4.75341967E-02-6.58275161E-06 3
-2.70984772E-08 1.53100068E-11 4.47976035E+04 1.46491901E+01 4.75962451E+04 4
108-39-4 and 106-44-5 and 95-48-7

C7H8O CRESOL REF=Kudchadker, Kudchadker, Wilhoit & Zwolinski, JPCRD 7 (1978)
417. ISOMERS WERE COMBINED BY SETTING T0= DELTA E VALUES. BECAUSE OF SLIGHT
DIFFERENCES IN CIS AND TRANS M-CRESOL, THEY WERE COMBINED BY SETTING STATWT=2.
OTHER ISOMERS ARE O-CRESOL (CIS AND TRANS) AND P-CRESOL. T0=0 STATWT=2.
IA=22.72866 IB=47.387225 IC=69.5757 Ir(OH)=.14289 ROSYM=2. V2=1404.62
Ir(CH3)=0.52879 ROSYM=3. V3=0. Nu=3080,3060,3042,3028,1614,1600,1490,1462,
1306,1281,1268,1163,1151,1082,1000,930,733,536,518,443,297,962,880,848,771,685,
560,443,246,211,3614,1182,2980,2951,1439,1439,1380,1038,1008,2924.
T0=136.6 STATWT=1. IA=25.5556 IB=38.47713 IC=63.49255 Ir(OH)=0.14374
ROSYM=2. V2=1508.53 Ir(CH3)=0.52952 ROSYM=3. V3=725.01 Nu=3073,3060,3049,
3028,1608,1587,1492,1462,1324,1300,1255,1207,1149,1102,1043,842,748,586,529,429,
275,967,928,844,749,711,542,442,315,191,3600,1164,2974,2944,2916,1441,1441,1381,
1039,986. T0=326.859 STATWT 1. IA=26.4076 IB=37.83980 IC=63.7073
Ir(OH)=0.14146 ROSYM=2. V2=1318.2 Ir(CH3)=0.52985 ROSYM=3. V3=0. Nu=3073,
3060,3049,3028,1608,1587,1492,1462,1324,1300,1255,1207,1149,1102,1043,842,748,
586,529,429,275,967,928,844,749,711,542,442,315,191,3600,1164,2974,2944,2916,
1441,1441,1381,1039,986.
T0=567.4 STATWT=1. IA=15.4939 IB=57.13607 IC=72.08980 Ir(OH)=0.142675
ROSYM=2. V2=1295.1 Ir(CH3)=0.521235 ROSYM=3. V3=0. Nu=3062,3030,1615,
1515,1252,1213,1170,1018,843,738,462,949,810,407,922,817,699,507,320,178,3062,
3030,1598,1428,1328,1291,1102,643,426,282,3608,1170,2970,2945,2922,1458,1458,
1379,1043,985. HF298=-132.298 kJ. Max Lst Sq Error Cp @ 1300 K 0.6%.
C7H8O CRESOL L 6/87C 7H 8O 1 0G 200.000 6000.000 B 108.13992 1
0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2
-0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3
-0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4
100-51-6
C7H8O BENZYL ALCOHOL C6H5CH2OH SIGMA=1 STATWT=1 IA=17.0268 IB=56.3813
IC=72.8837 Ir(OH)=0.1424 ROSYM=1 V(3)=280. cm-1 Ir(-CH2OH)=3.9407 ROSYM=2
V(3)=1050. cm-1 Nu=3655,3077(2),3040(2),2926,2885,2800,1614,1602,1497,[1467],
1447,1383,[1365,1360,1265,1246,1216,1202],1196,[1119,1083,1056(2)],1023,[995,
968],910,[863],809,737,700,632,596,[472,419,415,256,227] REF=Webbook IR + []
Burcat G3B3 calc for TS state HF298=-94.6+/-3. kJ REF=Papina et al Russ. JPC
69,(1995),1951 Eng. transl {HF298=-100.416 kJ REF=Stein et al., NIST 91}
C7H8O C6H5CH2OH T10/06C 7.H 8.O 1. 0.G 200.000 6000.000 D 108.13782 1
1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2
-1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3
-1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4
N/A
C7H8OS Benzyl AlcoholMercaptan C6H5CH(OH)SH Sigma=1 STATWT=1 IA=30.2843
IB=95.4868 IC=109.1243 Ir(SH)=0.55764 ROSYM=1 V(3)=1100. cm-1 Ir(OH)=0.1424
ROSYM=1 V(3)=280. cm-1 Nu=3743,3228,3209,3197,3186,3179,3027,2689,1665,1646,
1546,1501,1429,1366,1361,1323,1245,1216,1202,1193,1127,1097,1057,1018,998,972,
949,921,861.5,810,774,711.5,642,633,600,510,446.5,416,407,327,294,246,219
REF=Burcat B3LYP/6-31G(d) HF298=-20.54 kcal REF=Green RMG 2013 Max Lst Sq
Error Cp @ 200 & 6000 K 0.52%.
C7H8OS C6H5CHOHSH T 4/14C 7.H 8.O 1.S 1.G 200.000 6000.000 B 140.20382 1
1.84914656E+01 2.61674866E-02-9.39088071E-06 1.51578362E-09-9.07547204E-14 2
-1.87423779E+04-7.06920181E+01 5.28904000E-01 5.61851936E-02 1.41709552E-05 3
-6.89409137E-08 3.47489613E-11-1.29963840E+04 2.63659732E+01-1.03360703E+04 4
90-05-1
C7H8O2 m-Guaiacol (2-Methoxy Phenol) SIGMA=1 STATWT=1 IA=32.1528 IB=54.1704
IC=85.7869 Ir(OH)=0.13967 ROSYM=1 V(3)=280 Ir(CH3)=0.5231 ROSYM=3
V(3)=2200. Ir(CH3O-)=4.035 ROSYM=1 V(3)=900. cm-1 Nu=3705,3221,3216,3204,
3190,3159,3091,3031,1672,1657.5,1557,1536,1518.5(2),1502,1422,1348,1310,1272,
1245,1211,1191,1186,1141.5,1077.5,1058.5,956.5,910,850,847.5,776,755,703,596,
569,538.5,509,472,448,345,312,245 REF=Burcat B3LYP/6-31G(d) HF298=-249.6 kJ
REF=NIST 94 Max Lst Sq Error Cp @ 1300 K 0.54%.
C7H8O2 Guaiacol T 8/12C 7.H 8.O 2. 0.G 200.000 6000.000 B 124.13722 1
1.74179969E+01 2.69660726E-02-9.77689109E-06 1.58515898E-09-9.51208998E-14 2
-3.81712142E+04-6.51147424E+01 1.39819025E+00 4.75560316E-02 2.76747058E-05 3
-7.56946077E-08 3.51628965E-11-3.26619145E+04 2.31758221E+01-3.00198087E+04 4
271592-79-1??
C7H9 2-Methyl-4=Methynyl-1,3-Cyclopentadiene Radical Resonates to the stabler
2-Methyl=4Methynyl-1-Cyclopenten-3yl Radical SIGMA=1 STATWT=2 IA=13.6131
IB=41.8779 IC=54.4537 Ir=(CH3)=0.50814 V(6)=255. cm-1 6 minima for CH3 rotor
No CH2 rotor because of double bond. Nu=3247,3224,3215,3164,3126,3094,3053,
3043,3029,1597,1581,1521,1513,1477,1449,1435,1366,1332,1279,1253,1201,1154,1074,
1029,998,971,960,945,863,810,777,701,666,616,580,550,461,397,269,239,163.4
HF298=190.862 kJ REF=Burcat G3B3 calc. Max Lst Sq. Error Cp @ 200 K 0.58%.
C7H9 C5H4(CH3)= T01/07C 7.H 9. 0. 0.G 200.000 6000.000 B 93.14636 1
1.39245796E+01 2.79286904E-02-9.99836767E-06 1.61057556E-09-9.62752638E-14 2
1.60513186E+04-4.93760786E+01 1.53651537E+00 3.56731615E-02 4.76610141E-05 3
-9.24563238E-08 4.09548354E-11 2.06538560E+04 2.07163309E+01 2.29552346E+04 4
930-51-8 or 54140-30-6
C7H10 CyclopentylAcetylene C5H9-CCH SIGMA=2 STATWT=1 IA=13.2541 IB=47.9826
IC=57.2869 No internal rotation Nu=3495,3122,3114,3108,3092,3071,3064,3060,
3058.5(2),3012,2235,1550,1527(2),1516,1398,1355,1347.5,1341,1326,1303,1270,1244,
1212,1089,1075,1029,987,984,962,897,871,829,767,630,608,604,523,510,489,290,158,
133,24.87 HF298=174.79 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K
0.74 %.
C7H10 C5H9-CCH T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.22833839E+01 3.22013289E-02-1.14592411E-05 1.83811276E-09-1.09541102E-13 2
1.34286021E+04-4.06082916E+01 2.86272866E+00 2.38049350E-02 8.02798077E-05 3
-1.24667333E-07 5.24739048E-11 1.75774436E+04 1.60167792E+01 1.99766952E+04 4
4125-18-2
C7H10 5,5-Dimethyl-1,3-Cyclopentadiene SIGMA=2 STATWT=1 IA=19.5269 IB=35.1947
IC=36.5418 [Ir(CH3)=0.52041 ROSYM=3 V(3)=700. cm-1]x2 Nu=3234,3225,3210,
3202,3125.5(2),3109,3104,3046,3042,1664,1586,1534.5(2),1519,1513,1445,1419,1414,
1333,1258,1252,1155,1120,1116,1044,1013,863,960,953,949,943,856,802,772,737,623,
588,543,364,326,281,258 HF298=19.41 kcal REF=Burcat G3B3 {HF298=20.7 kcal
REF=Roth Adamczek Chem. Ber. 124, (1991),2499.} Max Lst Sq Error Cp @ 6000 K
0.57 %.
C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.35513694E+01 3.03232185E-02-1.08196656E-05 1.73886446E-09-1.03773179E-13 2
2.88466050E+03-4.93145649E+01 2.65601414E+00 3.03350285E-02 6.15713663E-05 3
-1.04737215E-07 4.48648193E-11 7.26906805E+03 1.39904350E+01 9.76743548E+03 4
4045-52-7
C7H10 2,5-Dimethyl-1,3-CycloPropaDiene SIGMA=1 STATWT=1 IA=14.8679 IB=42.1884
IC=52.4443 Ir(CH3 appex)=0.41058 ROSYM=3 V(3)=700. cm-1 Ir(CH3)=0.50867
ROSYM=3 V(3)=525. cm-1 Nu=3229,3215,3200,3125(2),3113,3080,3049,3034,2991,
1697,1601,1529(2),1522,1510,1444,1433,1406,1311,1309,1273,1219,1119,1108,1092,
1077,1027,1020,961,949,918,890,818,750,722,621,600,531,366,303,255,232
HF298=74.66 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.58%.
C7H10 25C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.31018044E+01 3.08570426E-02-1.10422039E-05 1.77807183E-09-1.06255413E-13 2
2.18359797E+03-4.58951963E+01 4.03133755E+00 1.97862956E-02 8.46427367E-05 3
-1.25638841E-07 5.17669302E-11 6.37404908E+03 9.49365332E+00 8.97939818E+03 4
4045-53-8
C7H10 2,4-Dimethyl-1,3-CycloPentaDiene SIGMA=1 STATWT=1 IA=13.8532 IB=44.4168
IC=56.7157 Ir(CH3)=0.3844 Ir(CH3)=0.5100 [ROSYM=3 V(3)=525. cm-1]x2
Nu=3223,3199,3122,3116,3079,3067,3045,3033,3026,3020,1709,1638,1523,1518,
1510.5(2),1456,1444.5(2),1385,1333,1272,1218,1169,1153,1081,1063,1032,1027,974,
943,935,884,851,746,667,587,564,401,379,262,253,194 HF298=63.513 kJ REF=Burcat
G3B3 calc Max lst Sq Error Cp @ 1300 K 0.60%
C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.28453983E+01 3.11789498E-02-1.11789159E-05 1.80235187E-09-1.07798743E-13 2
9.29739005E+02-4.37888571E+01 5.40586769E+00 1.26772916E-02 9.66456326E-05 3
-1.34077901E-07 5.38890948E-11 4.84926718E+03 3.98517834E+00 7.63882899E+03 4
4045-51-6
C7H10 3,4-Dimethyl-1,3-CycloPentaDiene SIGMA=2 STATWT=1 IA=23.5742 IB=28.3242
3122.5(2),3080,3077,3043,3035,3032,3022,1712,1634,1527,1518,1514,1507,1458,1451,
1442,1387,1306,1260,1257,1133(2),1089,1074,1053,1015,978,954,938,821,777,734,
695,638,576,408,403,262,247,216.5 HF298=61.894 kJ REF=Burcat G3B3 Max Lst
Sq Error Cp @ 6000 K 0.71%.
C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.26019178E+01 3.14137950E-02-1.12681755E-05 1.81733827E-09-1.08721534E-13 2
7.19836540E+02-4.29613300E+01 5.21719650E+00 7.49754185E-03 1.15982129E-04 3
-1.57713936E-07 6.34732228E-11 4.81234593E+03 5.62322352E+00 7.44408414E+03 4
498-66-8
C7H10 NORBORNENE SIGMA=1 STATWT=1 IA=21.3834 IB=24.5958 IC=28.006 613
NU=3224,3200,3121(2),3115.5(2),3103,3070,3056.5(2),1657,1543,1520(2),1382,1347,
1325,1318.5,1304,1297,1250,1204(2),1155(2),1124.5,1062,1049.5,980,969,950.5(2),
924,916,888,843,827,803,778,730,677,486,480.5,383,261 HF298=19.074 +/-2. kcal
REF=Burcat G3B3 {HF298=90+/-10. kJ REF=NIST Webbook estim} MAX Lst Sq Error Cp
@ 200 K **1.65%**
C7H10 Norbornen T12/11C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1
1.28863777E+01 3.21706053E-02-1.15721535E-05 1.87019037E-09-1.12052695E-13 2
2.30989115E+03-5.06062248E+01 8.86065232E-01 1.03178176E-02 1.46639388E-04 3
-2.09776305E-07 8.71760018E-11 7.95342999E+03 2.37628319E+01 9.59835468E+03 4
19179-12-5
C7H10N2O2 Cyclo-PRO-GLY Pyperazine ring + Glyoxal fused to Pyrolidine ring
(-C=O-NH-CH2-C=O-N(-#1)-CH(-#2)-) #1-CH2-CH2-CH2-#2 IA=60.5276 IB=62.9333
IC=118.1002 NU=3597,3149,3137,3127,3105,3085,3064(2),3009,2976,1803,1782,1554,
1531(2),1521,1489,1460,1412,1389,1367,1363,1342,1321,1304,1266,1257,1241,1219,
1190,1144,1120,1079,1023,1009,991,938,920,909,867,792,767,665,615,584,580,560,
481,443, 423,345,260,203,163,140,100.8,57.56 REF=Burcat B3LYP/6-31G(d) calc
HF0=-72.0+/-3.0 kcal REF=Ling & C. Lifshitz J. Mass Spect. 33,(1998),25-34.
C7H10N2O2 BiCyclo A03/05C 7.H 10.N 2.O 2.G 200.000 6000.000 B 154.16658 1
1.95545314E+01 3.73586527E-02-1.35449227E-05 2.20085340E-09-1.32367284E-13 2
-5.08865962E+04-7.94221837E+01 4.25843639E+00 2.86043437E-02 1.14423034E-04 3
-1.73959555E-07 7.21104892E-11-4.42778012E+04 1.16692503E+01-4.10355868E+04 4
N/A
C7H11 1,6-Heptadiene-3-yl CH2=CH-CH*-CH2-CH2-CH=CH2 SIGMA=1 STATWT=2
IA=16.092 IB=70.2086 IC=80.287 [Ir(-CH2-CH=CH2)=4.1952 ROSYM=1 V(3)=200.
cm-1 estim]x2 Nu=3260,3232,3168,3157,3147(2),3136,3079,3070,3016,3001,1732,
1543,1525,1509,1506,1476,1392,1374.5,1334,1330,1296,1273,1222,1204,1153,1103,
1040,1016,1006,993,940(2),864,834,782,749,662,548,493,470,365,312,242,176,103
HF298=47.59+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.73%.
C7H11 1,6-Hepta T10/13C 7.H 11. 0. 0.G 200.000 6000.000 C 95.16224 1
1.37847916E+01 3.29507891E-02-1.18704653E-05 1.91267196E-09-1.14181292E-13 2
1.68102359E+04-4.18768198E+01 5.48156825E+00 1.22356498E-02 1.13557419E-04 3
-1.60261667E-07 6.56506357E-11 2.10523554E+04 1.10979212E+01 2.39480811E+04 4
628-71-7
C7H12 1-Heptyne C5H11CCH SIGMA=1 STATWT=1 IA=6.1798 IB=103.7158 IC=107.3054
Ir(CH3)=0.522 ROSYM=3 V(3)=811. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. cm-1
Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 Nu=3495,3112,3108,3092,3064,3052,3048,
3042,3039,3029,3025,3014,2240,1542,1531(2),1520,1515,1505,1442,1424,1402,
1349.5(2),1342,1311,1275,1245,1153,1139,1072,1047,1015,984,970,898,855,764,739,
612,598,541,391,359,350,252,210,143,[102,100,61.2 int rot] REF=Burcat G3B3
HF298=103.8+/-2.6 kJ REF=Rogers Dagdagan JACS 101,(1979),671 {HF298=102.34+/-8
C7H12 1-Heptyne T 3/15C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1
1.45384389E+01 3.43421487E-02-1.23609391E-05 1.99191718E-09-1.18942563E-13 2
5.21644689E+03-4.77820139E+01 4.90983767E+00 3.15026112E-02 5.99062256E-05 3
-1.00690032E-07 4.27639802E-11 9.26966457E+03 8.94254740E+00 1.24841993E+04 4
279-23-2
C7H12 NORBORNANE (1,4-BICYCLOHEPTANE) SIGMA=2 IA=22.77673 IB=26.2573
IC=30.4008 REF=Burcat G3B3 Nu=2980,2972,2927,2918,1487,1455(2),1317,1260,1142,
993,923,873,818,755,410,2943,2913(2),1306,1298,1220,1115,968,963,542,172,2971,
2949,1453,1315,1279,1241,1165,1074,975,800,757,342,2967,2960,2926,1463,1302,
1214,1109,1025,954,890,788,451 REF= Shaw, Castro, Dutler, Rauk, Wieser JCP 89,
(1988),716 HF298=-12.84 +/-1.0 kcal REF= Rogers, Choi, Girellini, Holmes JPC
84,(1980), 1810 {HF298=13.596+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp
@ 200 K **1.69%**
C7H12 Norbornan T12/11C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1
1.39228579E+01 3.73837472E-02-1.36296913E-05 2.22219384E-09-1.33947092E-13 2
-1.46711368E+04-5.85439380E+01 2.01386747E+00 9.93862015E-04 1.88682391E-04 3
-2.55851330E-07 1.03926370E-10-8.29824697E+03 1.89637260E+01-6.44318619E+03 4
628-92-2
C7H12 CYCLOHEPTENE SIGMA=2 IA=26.5261 IB=26.8463 IC=48.1421 NU=3024,2964,
2926,2881,2852(2),2837,1656,1457,1443,1434,1339,1332,1252,1234,1200,1072,1042,
983,875,824,746,691,479,417,353,190,3062,2963,2924,2854,2842,1447,1439,1391,
1357,1323,1270,1234,1207,1144,1104,1024,985,960,889,832,585,459,312,209
REF=Dorofeeva et al 1986. HF298=-1.880 kcal REF=Burcat G3B3 calc {HF298=-9.4 KJ
REF=Dorofeeva, Gurvich & Jorish JPCRD 15, (1986), 437.} Max Lst Sq Error Cp @
200 K 0.99%; 1300 K 0.67%.
C7H12 Cyclohept T11/06C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1
1.38899362E+01 3.72244039E-02-1.35249550E-05 2.19988887E-09-1.32378631E-13 2
-8.85338254E+03-5.56568401E+01 2.57380844E+00 1.43453380E-02 1.36079279E-04 3
-1.91237136E-07 7.78956054E-11-3.21214056E+03 1.55611621E+01-9.46047332E+02 4
3070-53-9
C7H12 1,6-Heptadiene CH2=CH-(CH2)3-CH=CH2 IA=9.3374 IB=88.4764 IC=91.1869
[Ir(-CH2-CH=CH2)=4.1952 ROSYM=1 V(3)=200. cm-1]x2 estim. Nu=3233(2),3155.5(2),
3147,3136,3084,3072,3067,3037,3021,3014,1732.7(2),1526,1513.5,1509,1476(2),1403,
1376,1351,1338,1327,1319,1277,1235.5,1170,1120,1063,1043(2),1021,994,956,939(2),
889,860,763,678.5,641,465,429.5,376.5,291,215.5,152,95 HF298=15.552+/-2. kcal
REF=Burcat G3B3 {HF298=15.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K
0.80%.
C7H12 1,6HeptadienT10/13C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1
1.29834184E+01 3.63790308E-02-1.31118644E-05 2.11405791E-09-1.26275003E-13 2
6.73764101E+02-3.96696664E+01 6.89305456E+00-1.07840697E-03 1.51505717E-04 3
-1.97882431E-07 7.88004340E-11 4.83410011E+03 4.48354287E+00 7.82602559E+03 4
4566-80-7
C7H13 Cycloheptanyl Radical SIGMA=1 STATWT=2 IA=26.5471 IB=28.7901
IC=48.4379 Nu=3165,3081,3072,3069,3063,3053,3044,3039,3032,3028,3023,2937,2907,
1537,1531,1521,1515,1504,1496,1423,1416,1410,1401,1389,1370,1367,1322,1306,1260,
1241,1220,1177,1172,1136,1065,1037,1014,1009,977,953,864,841,826,764,743,599,
516,403,354,337,286,245,139,102.2 HF298=18.580 kcal REF=Burcat G3B3 calc
Max Lst Sq Error Cp @ 200 K 0.82% @ 1300 K 0.65%
C7H13 CyHeptanyl T11/06C 7.H 13. 0. 0.G 200.000 6000.000 B 97.17812 1
1.31617406E+01 3.99782375E-02-1.43822325E-05 2.32397677E-09-1.39209742E-13 2
1.65726734E+03-4.85663807E+01 5.08194959E+00 3.18392986E-03 1.58330877E-04 3
-2.08396268E-07 8.27420243E-11 6.66699015E+03 7.20436454E+00 9.34976565E+03 4
1072162-63-0
C7H13 1-HEPTYL-4/5ene SIGMA=1 STATWT=2 Estimate of NIST-94. EXTRAPOLATED
from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=132.2 KJ MAX LST SQ ERROR CP @
400 K **1.5%** @ 1500 K 0.56%
C7H13 1-Heptenyl T 8/03C 7.H 13. 0. 0.G 298.150 5000.000 E 97.17812 1
1.96156993E+01 2.79893895E-02-8.63561102E-06 1.37238476E-09-8.74339134E-14 2
6.68057660E+03-7.22430700E+01-7.36601903E+00 1.18305132E-01-1.40059342E-04 3
9.69766801E-08-2.75226297E-11 1.38982991E+04 6.44453158E+01 1.59016466E+04 4
N/A
C7H13 1-HEPTENE-4yl SIGMA=1 STATWT=2 Estimate of NIST-94. EXTRAPOLATED
from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=129.7 kJ MAX LST SQ ERROR CP @
400 K **1.5%** @ 1500 K 0.37%.
C7H13 1-heptenyl T 3/00C 7.H 13. 0. 0.G 298.150 5000.000 F 97.17812 1
1.60018015E+01 3.54427457E-02-1.32165151E-05 2.31246011E-09-1.53963769E-13 2
7.55716567E+03-4.44583440E+01 3.79165044E+00 4.06710071E-02 4.73501574E-05 3
-9.16895795E-08 4.01452434E-11 1.24049636E+04 2.56340050E+01 1.55992356E+04 4
592-76-7
C7H14 1-HEPTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS.
HF298=-62.76 kJ HF0=-26.90 kJ MAX LST SQ ERROR Cp @ 200 K 0.71%.
C7H14,1-heptene P 4/87C 7.H 14. 0. 0.G 200.000 6000.000 C 98.18606 1
2.00329343E+01 3.01875580E-02-9.96912897E-06 1.59376458E-09-9.64314031E-14 2
-1.70512608E+04-7.66778730E+01 8.70539860E+00 2.80074488E-03 1.55206000E-04 3
-2.09014025E-07 8.40505778E-11-1.12661494E+04-4.46493550E+00-7.54824999E+03 4
291-64-5
C7H14(L) Cycloheptane liq From Barin's tables 1987 HF298=-230.387 kJ Max Lst
Sq Error Cp @ 300 K 0.0001%.
C7H14(L) CyHeptaneB 5/16C 7.H 14. 0. 0.L 298.150 392.000 C 98.18606 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.17517677E+01-1.05307527E-04 1.52568139E-07 3
0.00000000E+00 0.00000000E+00-3.41909860E+04-9.47366515E+01-2.77090292E+04 4
291-64-5
C7H14 CYCLOHEPTANE SIGMA=1 STATWT=1 IA=27.0952 IB=29.6094 IC=49.4935
Nu=3077,3068,3065,3059(2),3053,3049,3035,3025.3(2),3020.7(2),3013.2(2),1542,
1533,1525,1516(3),1511,1423,1419,1413,1406,1400,1397,1376,1330,1323(2),1247,
1244,1233,1218,1146,1128,1064.5,1041.5,1026,1018,971.5(2),875,860,837,820,747,
738,521.5,489,390.5,337,312,275,169,123 HF298=-27.630+/-2. kcal REF=Burcat
G3B3 {HF298=-118.2 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15,(1986),437}
C7H14 CycloHeptan T 4/13C 7.H 14. 0. 0.G 200.000 6000.000 B 98.18606 1
1.22986751E+01 4.34365917E-02-1.56292934E-05 2.52577071E-09-1.51308448E-13 2
-2.16274949E+04-4.64685857E+01 5.18959333E+00-4.35875751E-03 1.85923949E-04 3
-2.37487354E-07 9.32130049E-11-1.64747342E+04 6.32123586E+00-1.39038765E+04 4
110-12-3
C7H14O Methyl Isoamyl Ketone MIAK (CH3)2CHCH2CH2C(=O)CH3 SIGMA=1 STATWT=1
IA=19.2939 IB=98.4243 IC=109.6663 [Ir(CH3)=0.5138 ROSYM=3 V(3)=525. cm-1}x3
Ir(CH3C=O-)=4.1896 ROSYM=1 V(3)=1234. cm-1. Ir((CH3)2CH-)=5.3246 ROSYM=1
V(3)=1200. cm-1 Nu=3164,3111(2),3106.3(2),3099,3089,3054,3049,3040,3036,3014.5,
[2967,2882,1732],1540,1535,1527,1520,1513.5,1506,1496,[1470],1450,[1423],1420,
1410,1388,[1362],1333,1312,[1271,1228],1191,[1167,1120],1070,[1018],984,[969],
943,[922],910,857,806,[741,590,555,540,517],403,307,258,249,224.5 REF=Burcat
B3LYP/6-31G(d) [] IR spectrum. HF298=-307.56 kJ REF=Thergas estim.
{HF298=-306.1 kJ REF=NIST 94; HF298=-309.6 kJ REF=Liebmann 1988} Max Lst Sq
Error Cp @ 6000 K 0.61%
C7H14O MIAK Met T11/11C 7.H 14.O 1. 0.G 200.000 6000.000 C 114.18546 1
1.57341445E+01 4.05838983E-02-1.46405854E-05 2.36367986E-09-1.41348054E-13 2
-4.51642447E+04-5.35442142E+01 8.18989189E+00 1.57448064E-02 1.13248410E-04 3
-1.55104107E-07 6.18207875E-11-4.08555919E+04-3.53704134E+00-3.69907547E+04 4
111-14-8
C7H14O2 Heptanoic (Enanthic) Acid C6H13C(O)OH SIGMA=1 STATWT=1 IA=12.8708
IB=194.1963 IC=203.9651 Ir(CH3)=0.51547 ROSYM=3 V(3)=411 cm-1 Ir(OH)=0.13967
ROSYM=1 V(3)=279.7 Ir(-COOH)=7.25838 ROSYM=1 V(3)=272. cm-1 Nu=3727,3113,
3108,3102,3069,3061,3048,3046,3043,3035,3029,3018(2),3011,1882,1544,1535,1530,
1524,1516(2),1496,1443,1430,1424,1393,1355,1348,1342,1337,1302,1293,1266,1236,
1164,1145,1134,1079,1070,1046,1022,1012,908(2),880,816,754,739,649,578,508,466,
449,349,251,247,191,158,129.8,95.55 REF=Burcat B3LYP/6-31G(d) HF298=-534.297 kJ
REF=Osmont et al IJCK 39,(2007),481 {HF298=-536.5+/-1.7 kJ REF=Webbook 2009
(Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),287) HF298=-539.5+/-1.6 kJ
REF=Webbook 2009 (Lebedeva Russ JPC 38,(1964),1435)} Max Lst Sq Error Cp @
1300 K 0.61%
C7H14O2 n Heptan T07/09C 7.H 14.O 2. 0.G 200.000 6000.000 B 130.18486 1
1.67240869E+01 4.31081158E-02-1.55091657E-05 2.50534957E-09-1.50023076E-13 2
-7.32103108E+04-5.84003493E+01 9.72265862E+00-1.09813847E-03 1.72531374E-04 3
-2.21101285E-07 8.66237546E-11-6.82390321E+04-7.00811129E+00-6.42607682E+04 4
106-70-7
C7H14O2 Methyl-Caproate (Hexanoate) C5H11C(O)OCH3 SIGMA=1 STATWT=1 IA=16.3069
IB=156.1542 IC=166.0718 Ir(CH3-C)=0.5213 ROSYM=3 V(3)=272. cm-1
Ir(CH3O_)=4.0435 ROSYM=1 V(3)=900. cm-1 Ir(C2H5-)=5.218 ROSYM=1 V(3)=3147.
cm-1 Nu=3172,3139,3118,3108,3104,3073,3063(2),3054,3047,3040.3(2),3025,3011,
1825,1523,1517.5,1515,1511,1503,1496(2),1482,1474,1430,1419,1391,1385,1334,1331,
1300,1285,1220,1213,1201,1179,1140,1132,1090,1064,1019,993,980,913,877,848,778,
738,699,581,506,403,334,286,277,217,179.5,136.7,123.8,93.56 REF=Burcat B3LYP/
6-31G(d,p) HF298=-120.8+/-3. kcal REF=Osmont et al IJCK 39,(2007),481
{HF298=-118.0+/-0.4 kcal REF=Cox & Pilcher 1970; HF298=125.2+/-0.4 kcal
REF=Freedman & Bagby JAOCS 66,(1989),1601} HF298(solid)=-129.1+/-0.3 kcal
REF=Cox & Pilcher 1970} Max Lst Sq Error Cp @ 6000 K 0.64%.
C7H14O2 MeCaproateT08/09C 7.H 14.O 2. 0.G 200.000 6000.000 B 130.18486 1
1.74970778E+01 4.34419251E-02-1.58592465E-05 2.58057193E-09-1.55157336E-13 2
-7.00083284E+04-6.25380053E+01 9.95476041E+00 3.44198183E-03 1.60070510E-04 3
-2.06995725E-07 8.10336441E-11-6.49529775E+04-8.84089214E+00-6.07885732E+04 4
3356-67-0
N-C7H15 N-HEPTYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED USING WILHOIT'S
POLYNOMIALS. HF298=17.9 kJ REF=NIST 94 {HF298=16.5 kJ REF=RMG Greene 2013;
HF298=4.38 kJ HF0=41.73 kJ REF=TRC 10/83} MAX LST SQ ERROR CP @ 400 K 0.69%.
C7H15 n-heptyl-1 T 4/16C 7.H 15. 0. 0.G 200.000 6000.000 C 99.19400 1
1.62820751E+01 4.05171647E-02-1.47864421E-05 2.41764634E-09-1.45776873E-13 2
-6.07971812E+03-5.42045176E+01 1.02804136E+01 7.01553566E-04 1.59551347E-04 3
-2.09593179E-07 8.33445318E-11-1.97820286E+03-1.03020940E+01 2.15286289E+03 4
59229-47-9 ??
C7H15 3,3-Di-Methyl-1 Pentyl Radical [C2H5C(CH3)2CH2CH2*] SIGMA=2 STATWT=1
Ia=20.3414 Ib=52.5278 Ic=52.7098 [Ir(CH3)=0.5187 ROSYM=3 V(3)=780 cm-1]x3
Ib(CH2*)=0.2872 ROSYM=2 V(3)=0. REF Wing-Tsang for C3H7 Ir(C2H5)=4.7960
ROSYM=1 V(3)=1200 cm-1 Ir(-CH2-CH2*)=4.4144 ROSYM=1 V*3)=1200 cm-1
Nu=3262,3167,3122(2),3112(2),3104.5(2),3053(2),3045(2),3038,3018,3008,1543(2),
1538.5(2),1522,1515.5(2),1507,1491,1445(2),1428,1391,1372,1341,1304,1240.5(2),
1212,1121,1102,1072,1030,1014,1001,951(2),850,797,782,722,564,459,412,405,366,
326,310,284 HF298=0.717+/-2 kcal REF=Burcat B3LYP {HF298=0.8 kcal REF=NIST 94}
C7H15 Neoheptyl-1T07/12C 7.H 15. 0. 0.G 200.000 6000.000 B 99.19400 1
1.52665538E+01 4.00128382E-02-1.43006597E-05 2.29370369E-09-1.36515413E-13 2
-7.34124673E+03-5.03200083E+01 5.41275736E+00 4.18557032E-02 4.16682283E-05 3
-8.03990843E-08 3.45983160E-11-3.33894808E+03 6.80085191E+00 3.60806349E+02 4
N/A
C7H15 3,3-Di-Methyl-2-Pentyl Radical [C2H5C(CH3)2CH*CH3] SIGMA=1 STATWT=2
IA=20.2426 IB=53.6838 IC=54.3230 [ Ir(CH3)=0.5283 ROSYM=3 V(3)=780 cm-1]x4
Ir(C2H5)=5.2773 ROSYM=1 V(3)=1200 cm-1 Ir(CH3CH*)=4.9974 ROSYM=1 V(3)=1200
cm-1 Nu=3166,3122,3115(2),3111,3107(2),3097,3056(2),3052,3045,3041,3023,2968,
1542(2),1538.5(2),1524,1513(3),1506,1448,1439(2),1417,1399,1386,1338,1265,1230,
1210,1133,1085,1068,1052,1031,1006,1001,937,922,860,793,710,524,462,411,367,357,
310,294,270 HF298=-0.6993 kcal REF=Burcat G3B3 calc { HF298=-3.81 kcal
REF=THERM } Max Lst Sq Error Cp @ 6000 K 0.58%
C7H15 NEOPENTYL-2 T09/06C 7.H 15. 0. 0.G 200.000 6000.000 B 99.19400 1
1.54723688E+01 3.98401859E-02-1.42645004E-05 2.29168756E-09-1.36572491E-13 2
-8.04601795E+03-5.08362222E+01 6.14236886E+00 4.31168500E-02 3.15175070E-05 3
-6.58680014E-08 2.82944448E-11-4.26130046E+03 3.05760810E+00-3.51899390E+02 4
N/A
C7H15N3O5 Pentyl-NENA Ethyl-1-Pentyl-NitroAmine-2-Nitrate SIGMA=1 STATWT=1
Ir(CH3)=0.51462 ROSYM=3 V(3)=300. cm-1 Ir(C2H5)=2.859 V(3)=600. cm-1
Ir(C3H7)=5.325 ROSYM=1 V(3)=680. cm-1 Nu=3168,3152,3148,3117,3109,3103,3098,
3091,3075(2),3054,3043.2(2),3035,3017,1764,1642,1542,1540,1530,1526,1523,
1513.5(2),1491,1448,1442,1429,1423,1391,1382,1369(2),1351,1348,1337,1323,1304,
1290,1270,1089,1084,1054,1035,1027,996,985,894,872,869,851,800,772,764,759,742,
709,665,657,595,494,422,388,367,305,271,267,250,232,161,152,129,105,89,78
REF=Burcat B3LYP/6-31G(d) HF298=-195.811 kJ REF=NIST 94 HF298(sol)=-206.71 kJ
REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 6000 K 0.61%.
C7H15N3O5 PentNENAT 8/14C 7.H 15.N 3.O 5.G 200.000 6000.000 B 221.21122 1
2.74717657E+01 5.23570479E-02-1.91914930E-05 3.12990180E-09-1.88482782E-13 2
-3.69787878E+04-1.07090470E+02 1.35802819E+01 1.43047785E-02 1.92126053E-04 3
-2.60026510E-07 1.03594136E-10-2.94677721E+04-1.69648543E+01-2.35505400E+04 4
N/A
C7H15O Neo-HEPTANOL Radical 3,3,-dimethyl-1-pentanoxy radical
C2H5C(CH3)2CH2CH2-O* Estimated Using Bozzelli's THERM program and extrapolated
to 5000 K using Wilhoit's polynomials. SIGMA=54 HF298=-34.00 kcal Max Lst Sq
Error Cp @ 1000 K 0.54%.
C7H15O 3,3-dimet T10/99C 7.H 15.O 1. 0.G 298.150 5000.000 E 115.19550 1
2.09858953E+01 3.85709050E-02-1.46086654E-05 2.59555359E-09-1.75052645E-13 2
-2.75558714E+04-9.67484012E+01 1.76386765E-01 7.26245771E-02 2.14651033E-07 3
-5.23551849E-08 2.64458952E-11-2.03008094E+04 1.71949368E+01-1.71093666E+04 4
142-82-5
C7H16 liquid n-heptane REF=TRC 10/75 HF298=-224.35 kJ {HF298=-223.91+/-0.7 kJ
C7H16(L) n-hept P10/75C 7.H 16. 0. 0.C 182.580 380.000 C 100.20194 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.98058594E+01-6.30275879E-01 3.08862295E-03 3
-6.40121661E-06 5.09570496E-09-3.68238127E+04-2.61086466E+02-2.69829491E+04 4
142-82-5
C7H16 N-HEPTANE TRC 10/85 VALUES EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS
HF298=-187.78 kJ HF0=-145.88 kJ {HF298=-187.34+/-0.7 kJ REF=ATcT C} MAX LST
SQ ERROR Cp @ 200 K 0.75%.
C7H16 n-heptane P10/85C 7.H 16. 0. 0.G 200.000 6000.000 C 100.20194 1
2.04565203E+01 3.48575357E-02-1.09226846E-05 1.67201776E-09-9.81024850E-14 2
-3.25556365E+04-8.04405017E+01 1.11532994E+01-9.49419773E-03 1.95572075E-04 3
-2.49753662E-07 9.84877715E-11-2.67688904E+04-1.59096837E+01-2.25846141E+04 4
C7H16 IsoHeptane 2-methyl-heptane TRC 10/85 DATA to 1500 K extrapolated using

Wilhoit's polynomials HF298=-194.6 kJ HF0=-150.40 kJ Max Lst Sq Error Cp @
200 K 0.44%.
C7H16 ISOHEPTANE P10/85C 7.H 16. 0. 0.G 200.000 6000.000 C 100.20194 1
1.13546228E+01 5.10820304E-02-1.80753140E-05 2.28279573E-09-1.03734486E-13 2
-2.99353806E+04-3.10112766E+01 4.22047542E+00 3.93948706E-02 7.53934996E-05 3
-1.24221160E-07 5.17527152E-11-2.68592255E+04 1.24262933E+01-2.34048669E+04 4
562-49-2
C7H16 NEOHEPTANE 3,3 Di-Methyl-Pentane SIGMA=4 STATWT=1. IA=20.5687
IB=54.2168 IC=54.68.25 [Ir(CH3)=0.5231 ROSYM=3]x4 [V(3)=760. cm-1]x2
[V(3)=2200. cm-1]x2 Nu=3124(2),3121,3115,3110(2),3107(2),3054.5(2),3052,
3046(2),3041,3022,3014,1549(2),1541(2),1537(2),1518(2),1514,1506,1455,1442(2),
1431,1397,1389,1379,1315,1271,1250,1226,1132,1113,1066,1049,1018(2),1010,950,
932,848,800,785,706,516,421,408,369,334,328,303,256,247 HF298=-47.63+/-2. kcal
REF=Burcat G3B3 {HF298=-46.89 kcal REF=NIST 94; HF298=-50.16 kcal REF=Therm}
C7H16 NeoHeptane T07/12C 7.H 16. 0. 0.G 200.000 6000.000 B 100.20194 1
1.53984780E+01 4.39320819E-02-1.57358116E-05 2.53525492E-09-1.51555827E-13 2
-3.24256903E+04-6.15518078E+01 5.02018982E+00 3.03898923E-02 8.87417751E-05 3
-1.29931524E-07 5.17581145E-11-2.73674089E+04 2.62043884E+00-2.39682098E+04 4
96-64-0
C7H16FO2P Soman CH3C(CH3)2CH(CH3)OP(=O)F(CH3) Calculated from Group Additivity
REF=Glaude et al JPC A 119(42),(2015),10527 300-1000 K extrapolated with Wilhoit
polynomials to 5000. K Max Lst Sq Error @ 1000 K 0.51%.
WARNING! This compound contain 5 elements but the polynomial can accomodate only
four. For use with the enhanced CHEMKIN program Use the polynomial from
THERM.DAT or use the 9 term polynomial (NewNASA).
C7H16FO2P Soman T 7/16 WARNING! G 298.150 5000.000 F 182.17290 1
2.92893822E+01 4.15789366E-02-1.57973111E-05 2.81446793E-09-1.90204312E-13 2
-1.42787327E+05-1.22676240E+02-1.17341390E+01 1.95866617E-01-2.70630998E-04 3
2.12065392E-07-6.81659600E-11-1.32680663E+05 8.10769996E+01-1.29477648E+05 4
111-70-6
C7H15OH n-HEPTANOL SIGMA=1 STATWT=1 IA=11.6567 IB=154.8840 IC=160.4678
Ir(OH)=0.1397 ROSYM=1 V(3)=279.7 cm-1 Nu=3757,3110,3106,3092,3069,3065,3046,
3041,3035,3032.5,3026,3019.5,3013,3010,3004,2978,1552,1544,1537,1530,1526,
1516.2(2),1507,1473,1442,1426.4(2),1394,1354,1349,1343,1340,1315,1288,1276,1250,
1232.5,1165,1144,1099,1080,1072,1057.5,1030,1012.5,963,922,887,879,798,752,739,
524.5,439,389.5,285,275,252,231,169,132,127,91.03,59,52 REF=Burcat G3B3
HF298=-81.2+/-0.39 kcal REF=NIST 1994, (Cox & Pilcher) {HF298=-81.0 kcal
REF=Zavitsas et al JOC 75,(2010),6502; HF298=-80.03 kcal REF=Stull Westrum &
Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.60%.
C7H16O n-heptanol T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 B 116.20134 1
1.84382417E+01 4.68571005E-02-1.68015382E-05 2.70591700E-09-1.61641074E-13 2
-5.04942851E+04-6.47364246E+01 1.30898669E+01-9.17359421E-03 2.00518015E-04 3
-2.51395937E-07 9.79997294E-11-4.56772244E+04-2.02599662E+01-4.08611933E+04 4
19264-94-9
C7H15OH Neo-Heptanol 3,3,-dimethyl-1-pentanol C2H5C(CH3)2CH2CH2-OH SIGMA=1
V(3)=900. cm-1]x3 Ir(C2H5)=4.796 ROSYM=1 V(3)=1200. cm-1 Ir(OH)=0.1397
ROSYM=1 V(3)=279.7 cm-1 Nu=3750,3122(2),3111(2),3107(2),3078,3054(2),3048,
3042,3035,3021(2),2996,1560,1547,1543,1539,1536,1522,1519,1516,1507,1477,1451,
1439,1427,1386.5,1373,1370,1327,1285,1274,1252,1226,1211,1122,1096,1072,1045,
1018,1011,1002,971,948,869,805.5,785,737,558,421,414,363,329(2),304,293,279,257,
209,157,105,78.5,44.03 REF=Burcat B3LYP/6-31G(d) HF298=-85.96 kcal REF=THERM
C7H16O neo-C7H16O T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 B 116.20134 1
2.15862274E+01 4.45596381E-02-1.58842459E-05 2.54778558E-09-1.51753125E-13 2
-5.33925007E+04-8.03499705E+01 9.59318308E+00 4.56888680E-02 5.48319524E-05 3
-9.96686217E-08 4.22122704E-11-4.84548403E+04-1.05111542E+01-4.32565046E+04 4
107603-01-0
C8 linear Singlet SIGMA=2 STATWT=1 IB=138.7557 Nu=2174,2149,2045,1787,1409,
981,897,774,682,589,517,461,410,270,262,170,154,68.58,65.38 REF=Elke Goos G3B3
HF0=345.47+/-2 kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977
{HF0=357.36 kcal REF=Elke Goos G3B3 HF298=1504.6+/-100. kJ REF=NIST 94;
HF298=1254.4 kJ REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.49%
C8 linear biradi EG8/09C 8. 0. 0. 0.G 200.000 6000.000 B 96.08560 1
1.39892773E+01 8.24258701E-03-3.12207319E-06 5.21752007E-10-3.19830408E-14 2
1.70263611E+05-4.38515149E+01 3.26682054E+00 4.98454175E-02-7.42017112E-05 3
6.09723820E-08-2.02833487E-11 1.72815481E+05 9.06621258E+00 1.75460306E+05 4
107603-01-0
C8 linear Triplet SIGMA=2 STATWT=3 B0=2.01919522 Nu=2167,2143,2033,1772,
1406,981,810(2),619(2),518,431(2),266(2),161(2),67,18(2) REF=Elke Goos G3B3
HF0=358.58+/-2. kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977
C8 linear triplet EG8/09C 8. 0. 0. 0.G 200.000 6000.000 B 96.08560 1
1.40849426E+01 8.15422719E-03-3.08960889E-06 5.16436627E-10-3.16618571E-14 2
1.76851253E+05-4.78224358E+01 3.14179210E+00 5.14027442E-02-7.82215622E-05 3
6.51158748E-08-2.18045132E-11 1.79418841E+05 5.99769642E+00 1.82067561E+05 4
88053-51-4
C8H linear radical SIGMA=1 STATWT=2 IB=143. Nu=3321,2228,2176,2095,2046,
1227,898,471,624(2),531(2),478(2),384(2),290(2),160(2),62(2) HF298=1230+/-35 kJ
REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53 Max Lst Sq Error Cp @
1300 K 0.43%
C8H T11/07C 8.H 1. 0. 0.G 200.000 6000.000 C 97.09354 1
1.54383071E+01 9.24389936E-03-3.39124765E-06 5.55261097E-10-3.35697449E-14 2
1.42424404E+05-4.91897494E+01 1.00474547E+00 8.10704290E-02-1.50045030E-04 3
1.37957614E-07-4.81751083E-11 1.45107015E+05 1.82487241E+01 1.47934154E+05 4
6165-96-4
C8H2 OCTATETRAYNE SIGMA=2 STATWT=1 IB=148. Nu=3321(2),2227,2077,1223,466,
2170,2039,891,625(4),531(2),374(2),156(2),473(2),283(2),60(2) HF298=900.+/-60.
kJ REF=Dorofeeva & Gurvich Thermochim Acta 278,(1991),273 {HF298=934.3 kJ
REF=Kiefer, Sidhu, Kern, Xie,Chen, & Harding Comb Sci. Technol 82,(1992), 101.}
Max Lst Sq Error Cp @ 1300 K 0.41 %
C8H2 linear T11/07C 8.H 2. 0. 0.G 200.000 6000.000 C 98.10148 1
1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2
1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3
1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4
146198-76-7
C8H5 linear trans radical CHC-CH=CH-CH=C*-CCH SIGMA=1 STATWT=2 IA=5.4412
IB=131.9605 Ic=137.4016 Ir=7.40607 ROSYM=1 V(3)=1003.8 Nu=3495,3484,3201,
3153,3080,2211,1997,1779.1649,1377,1330,1260.1173,1058,996,920,884,808,631,602,
571,564,538,482,447,386,329,278,175,155,145.4,105.2 HF298=809.453 kJ
HF0=812.494 kJ REF=Burcat G3B3 calc. {HF298=195.60 kcal REF=THERGAS} Max Lst
Sq Error Cp @ 1300 K 0.43%
C8H5 HCC-CH=CH-C T 5/06C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1
1.70923625E+01 1.68784132E-02-6.06532460E-06 9.78731597E-10-5.85568737E-14 2
9.06391769E+04-5.58864227E+01 1.78643009E+00 7.32587223E-02-9.17302217E-05 3
6.36392464E-08-1.81285512E-11 9.42587907E+04 1.99260126E+01 9.73543090E+04 4
25640-27-1
C8H5 Phenyl-Acetylenyl Radical C6H5-CC* SIGMA=2 STATWT=2 IA=15.0290 IB=52.1358
IC=67.0850 No internal rotation Nu=3227(2),3214,3205,3195,1872,1628,1597,1514,
1478,1365,1326,1226,1193,1189,1110,1046,1009,983,951,851,786,775,684,625,497,
493,475,391,289,145,122.7 HF298=156.533 kcal REF=Burcat G3B3 calc {HF298=149.9
kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.57% @ 1300 K 0.53%.
C8H5 C6H5-CC* T12/06C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1
1.45430114E+01 2.02785496E-02-7.36298153E-06 1.19771535E-09-7.20964829E-14 2
7.20671458E+04-5.18466294E+01 1.77837769E+00 3.24193784E-02 3.85015803E-05 3
-8.03841588E-08 3.62690208E-11 7.66004229E+04 1.93639058E+01 7.87700143E+04 4
126716-66-3
C8H5 o-Ethynyl-Phenyl o-C6H4*CCH SIGMA=1 STATWT=2 IA=13.8104 IB=55.5420
IC=69.3524 Nu=3495,3213,3202,3195,3184,2230,1647,1584.5,1489,1453,1340,1258,
1231,1186,1129,1050,990,982,942,858,773,755,695,633.5,630,579,545,517,464.5,419,
373,156,142 REF=Burcat B3LYP/6-31G(d) HF298=133.6 kcal REF=NIST 94 Max Lst
Sq Error Cp @ 6000 K 0.50%
C8H5 o-EthynyPhe T10/13C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1
1.51356812E+01 1.95393656E-02-7.04783919E-06 1.14147499E-09-6.85061656E-14 2
6.04891517E+04-5.42442195E+01-6.76311844E-01 5.42227756E-02-1.44506489E-05 3
-2.83755064E-08 1.79798680E-11 6.51966135E+04 2.93260540E+01 6.72297466E+04 4
536-74-3
C8H6 PHENYL-ACETYLENE C6H5CCH SIGMA=2 IA=14.7843 IB=55.0235 IC=69.8078
NU=3335,3104,3087,3074,3067,3044,2128,1666,1606,1495,1453,1302,1290,1225,1221,
1076,1063,1020,913,883,765,755,690,665,643,622,545,532,519,511,502,[472,413,378,
159,146 REF=Vib[] Burcat G3B3; Vib Webbook IR HF298=75.928 kcal REF=Burcat G3B3
{HF298=306.6+/-1.7 kJ REF=Davis Allinger & Rogers JOC 50,(1985),3601;
HF298=78.43 kcal REF=C. MELIUS DATABASE BAC/MP26 #116 P80H} Max Lst Sq Error
Cp @ 1300 K 0.51%
C8H6 C6H5CCH T12/06C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1
1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2
3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3
2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4
250-25-9
C8H6 Pentalene BicycloOctatetraene (fused two 2,4-C5H6) planar. SIGMA=2
STATWT=1 IA=16.0560 IB=38.8512 IC=54.9073 Nu=3255(2),3233.5(2),3220.4(2),
1665.5(2),1573,1556,1397,1357,1330,1282,1202,1134.5,1121,1058,958.5,951,920(2),
910,876,852,849,795.6,726,711,668.6,655,552,514,447,300,165 REF=Burcat G3B3
HF298=89.593+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K ***1.0%***
C8H6 Pentalene T10/11C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1
1.48427411E+01 2.25477791E-02-8.14867367E-06 1.32148572E-09-7.93819250E-14 2
3.79569346E+04-5.74754012E+01-7.64086880E-01 3.77083180E-02 5.09846183E-05 3
-1.05932407E-07 4.84875074E-11 4.33724909E+04 2.92151372E+01 4.50846907E+04 4
4026-23-7
C8H6 BenzoCycloButene Sigma=2 STATWT=1 IA=17.3917 IB=38.3478 IC=55.7396
Nu=3261,3231,3210,3202,3194,3182,1714,1664,1590,1510,1475,1457,1319,1263,1198,
1109,1102,1077,1052,986,959,907,906,874,874,820,785,752,724,656,582,550,422,367,
300,237 HF298=410.015+/-8. kJ REF=Burcat G3B3 calc {HF298=406+/-17 kJ
REF=Broadus & Kass JACS 122, (2000),10697; HF298=412.3 kJ REF=Sivaramakrishnan
Tranter & Brezinsky JPC A 109,(2005),1621 estim} Max Lst Sq Error Cp @ 6000 K
0.57%
C8H6 Benzocyclo T08/06C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1
1.46814136E+01 2.27435710E-02-8.23048840E-06 1.33587753E-09-8.02909523E-14 2
4.22562172E+04-5.65249193E+01-4.49261004E-01 3.77029460E-02 4.69708193E-05 3
-9.90233463E-08 4.52489247E-11 4.75307311E+04 2.75548196E+01 4.93132204E+04 4
71-89-6
C8H6O BENZOFURAN SIGMA=1 STATWT=1 IA=21.4215 IB=50.6564 IC=72.07798
NU=3291,3263,3219,3205,3195,3183,1670,1642,1592,1518,1493,1403,1372,1297,1287,
1203,1180,1161,1129,1067,1037,977,937,912,870,868,864,782(2),763,749,621,598,
583,549,432,408,255,221 HF298=17.0 kJ HF0=37.048 kJ REF=Zhu & Bozzelli
JPCRD 32,(2003),1713 {HF298=3.25+/-0.2 kcal REF=NIST 2002, Steele & Chirico
1990 Report NIPEP-457} Max Lst Sq Error Cp @ 200 K 0.96%
C8H6O Benzofuran T03/04C 8.H 6.O 1. 0.G 200.000 6000.000 B 118.13264 1
1.61267559E+01 2.42942790E-02-8.82919089E-06 1.43722155E-09-8.65592465E-14 2
-5.74867958E+03-6.40564836E+01-7.85221476E-01 3.96432449E-02 5.69751746E-05 3
-1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 2.04461838E+03 4
255-37-8
C8H6O2 2,3-BENZODIOXIN SIGMA=2 STATWT=1 IA=27.43536 IB=65.59405 IC=93.02894
NU=3276,3256,3219,3212,3204,3192,1763,1661,1652,1542,1502,1400,1357,1336,1306,
1233,1186,1180,1123,1099,1063,1030,966,931,915,867,857,826,765,755,751,693,585,
559,544,498,490,464,387,295,175,78 HF298=-71.2+/-6. kJ HF0=-49.95 kJ
REF=Zhu & Bozzelli JPCRD 32,(2003),1713-1735 Max Lst Sq Error Cp @ 200 K 0.71%
Cp @ 1300 K 0.53%.
C8H6O2 T02/04C 8.H 6.O 2. 0.G 200.000 6000.000 B 134.13204 1
1.83621284E+01 2.50459070E-02-9.11651752E-06 1.48553005E-09-8.95329256E-14 2
-1.71240005E+04-7.46170206E+01-7.84950560E-01 5.20348763E-02 3.21241586E-05 3
-9.12264124E-08 4.35398430E-11-1.07661879E+04 3.00336443E+01-8.56334288E+03 4
95-15-8
C8H6S BENZOTHIOPHENE SIGMA=1 STATWT=1 IA=26.7418 IB=64.6610 IC=91.4028
Nu=3265,3221,3213,3203,3192,3184,1653,1620,1566,1505,1472,1387,1360,1293,1239,
1193,1162,1119,1070,1050,982,941,901,879,869,801,780,752,715.5,702,674,572,533,
493,477,424,345,205,197 HF298=39.604+/-2. kcal REF=Burcat G3B3 {HF298=39.74
kcal REF= Pedley, Naylor & Kirby 1986} Max Lst Sq Error Cp @ 200 K 0.74%
C8H6S Benzothyo T12/10C 8.H 6.S 1. 0.G 200.000 6000.000 B 134.19924 1
1.70116705E+01 2.34462529E-02-8.50940093E-06 1.38388862E-09-8.32932534E-14 2
1.20032922E+04-6.71302514E+01-1.21368497E+00 5.12470434E-02 2.46053181E-05 3
-8.07984995E-08 3.94089409E-11 1.79371630E+04 3.19289650E+01 1.99293928E+04 4
23065-05-6
C8H7 n-STYRYL RADICAL C6H5CH=CH* SIGMA=1 STATWT=2 IA=15.9016 IB=52.8808
IC=68.7820 Ir= 1.6096 V2=4.67 kcal ROSYM=1. NU=3271,3211,3202,3189(2),
3177,3138,1672,1661,1633,1543,1496,1369,1357,1283,1230,1212,1192,1112,1057,1017,
995,969,932,906,862,836,769,766,708,642,635,558,466,451,416,229,216
HF298=393.5 kJ REF=G3(MP2)B3 Blamquart & Pitsch JPC A 111,(2007),6510
{HF298=93.0 kcal REF=NIST 94; HF298=94.2+/-2. kcal REF=Tolkmakov & Lin JACS
125,(2003),11397; HF298=389.0 kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.77%
C8H7 n-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1
1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2
3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3
-9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4.73269020E+04 4
34089-70-8
C8H7 i-Styrenyl Radical C6H5C*=CH2 SIGMA=1 STATWT=2 IA=15.2740 IB=57.7114
Ic=72.4199 Ir= 1.6096 V2=4.67 kcal ROSYM=1. Nu=3216,3212,3206,3186(2),3124,
3075,1909,1609,1578,1507,1470,1466,1359,1310,1220,1184,1162,1108,1040,990,986,
980,957,890,879,823,766,746,680,628,544,476,460,443,387,222.5,149.08
HF298=367.686+/-8. kJ REF=Burcat G3B3 calc {HF298=364.07 kJ REF=Blanquart
& Pitsch JPC 111,(2007),6510; HF298=397.6 kJ REF=Thergas} Max Lst Sq Error Cp
@ 200 K 0.68%.
C8H7 i-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1
1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2
3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3
-8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4.42221774E+04 4
126716-67-4
C8H7 o-Styrene Radical o-C6H4CH=CH2 STATWT=2 SIGMA=1 IA=15.5832 IB=54.3061
Ic=69.8893 Ir=1.61 ROSYM=1 V(3)=1663 Nu=3252,3207,3195,3183,3170.3(2),3157,
1710,1647,1589,1493,1475,1454,1352,1340,1269,1238,1187,1137,1052,1047,1033,988,
976,936,933,859,790,769,726,640,630,555,463,439,415,204,201.6 HF298=96.04+/-2
kcal REF=Burcat G3B3 calc {HF298=410.85 kJ REF=Blanquart & Pitsch JPC 111,
C8H7 o-styrene T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1
1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2
4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3
-1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4
610303-58-7
C8H7 1,3,5,7-CycloOctaTeraEne-1-yl SIGMA=1 STATWT=2 IA=26.5426 IB=34.6008
IC=58.0939 Nu=3174,3171,3152,3149(2),3134,3122,1982,1570,1548,1473,1458,1446,
1390,1309,1273,1265,1174,1126,984,982,976,972,903,875,831,825,798,751,737,641,
604,551,470,434,320.3,249.5,231,165.1 HF298=503.92 kJ HF0=522.0 kJ REF=Burcat
G3B3 calc Max Lst Sq Error Cp @ 200 K 0.67%.
C8H7 1,3,5,7 C T12/05C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1
1.53779564E+01 2.47318361E-02-8.92754959E-06 1.44631792E-09-8.68079069E-14 2
5.33152495E+04-5.74966973E+01 2.21488874E-01 4.39671234E-02 3.08077052E-05 3
-8.02318367E-08 3.77772721E-11 5.84557111E+04 2.58575883E+01 6.06074152E+04 4
610303-58-7 ?
C8H7 2,3,5,7-CycloOctaTeraEne-1-yl SIGMA=1 STATWT=2 IA=26.5402 IB=34.6083
IC=58.0974 Nu=3175,3171,3153,3150(2),3134,3122,1983,1571,1547,1473,1458,1445,
1390,1309,1273,1265,1174,1126,984,981,976,972,903,875,831,825,797,751,737,640,
604,551,470,434,320.4,249.5,231,165.6 HF298=503.8 kJ HF0=521.9 kJ REF=Burcat
G3B3 calc {HF298=487.85 kJ HF0=505.85 kJ REF=Tokmakov & Lin JACS 125,(2003),
11397 G2M calc.} Max Lst Sq Error Cp @ 200 K 0.67%.
C8H7 2,3,5,7 C T12/05C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1
1.53803035E+01 2.47278680E-02-8.92569167E-06 1.44597179E-09-8.67852799E-14 2
5.33001169E+04-5.75095771E+01 2.13755706E-01 4.40391086E-02 3.06322529E-05 3
-8.00614630E-08 3.77180121E-11 5.84409621E+04 2.58849562E+01 6.05923187E+04 4
120-72-9
C8H7N INDOLE (1-BENZAZOLE, 2,3-BENZAPYRROLE) IAIBIC=80998.5 NU=3520,3140,
3083(2),3068(2),1617,1578,1510,1489,1458,1410,1348,1300,1275,1245,1205,1150,
1122,1082,1068,1015,968,930,900,869,860,800,762,761,738,715,625,608,575,544,428,
400(2),240,208 HF298=156.5+/-1.25 KJ REF=Das, Frenkel, Gadalla, Kudchadker,
Marsh,Rodgers & Wilhoit JPCRD 22 (1993), 658 HF298(solid)=86.65+/-0.75 kJ
REF=Good, JCED 17,(1972),28 Max Lst Sq Error Cp @ 200 K 0.89%
C8H7N Indole T12/10C 8.H 7.N 1. 0.G 200.000 6000.000 B 117.14792 1
1.79667062E+01 2.56335693E-02-9.38382114E-06 1.53483749E-09-9.27435295E-14 2
1.01937381E+04-7.46934397E+01-1.09397131E+00 4.49933456E-02 5.66022573E-05 3
-1.18906081E-07 5.40629979E-11 1.68582493E+04 3.12282780E+01 1.88225163E+04 4
529-19-1
C8H7N o-ToluoNitrile ortho-C6H4(CH3)CN SIGMA=1 STATWT=1 IA=29.2438
IB=56.0981 IC=84.8241 Ir(CH3)=0.5214 ROSYM=3. V(3)=4.9 cm-1 Nu=3222,3210,
3200,3188,3138,3107,3053,2343,1660,1627,1534,1521,1511.5,1487,1448,1344,1319.5,
1246,1213,1200,1137,1076(2),1022,997,957,890,831,779,735,731,603,584,553,474,
458,398,343,219,147,134 REF=Burcat G3B3 HF298=187.8 kJ REF=NIST 94
{HF298=179.9 kJ REF=Liebmann 1988} Max Lst Sq Error Cp @ 1300 K 0.57%.
C8H7N o-ToluoNi T 2/12C 8.H 7.N 1. 0.G 200.000 6000.000 B 117.14792 1
1.56410891E+01 2.68075370E-02-9.69324025E-06 1.57209013E-09-9.44270053E-14 2
1.50940877E+04-5.68164460E+01 2.05214105E+00 3.81680462E-02 4.22551191E-05 3
-8.69955154E-08 3.87532580E-11 2.00590257E+04 1.95286065E+01 2.25870196E+04 4
277-10-1
C8H8 CUBANE Pentacyclo[4.2.0.0.0.0]Octane SIGMA=24 STATWT=1 IA=IB=IC=25.0291
NU=3147,3129.7(3),3122.7(3),3112,1284.3(3),1241,1242(2),1195.7(2),1164.5(3),
1124(2),1181.5(3),1047,1021,921(2),869.3(3),848(2),847.4(2),846.3(2),687(2),685,
626.3(2) HF298=146.093+/-2. kcal REF=Burcat G3B3 {HF298=155.755+/-30. kcal
REF=C. Melius Database of BAC/MP4 data. RK66: HF298=148.7 kcal Kybett et al
JACS 88 (1966), 626.} Max Lst Sq Error Cp @ 200 K ***2.84 %***.
C8H8 Cubane T12/10C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1
1.52560274E+01 2.77222831E-02-1.00558699E-05 1.63462747E-09-9.83476011E-14 2
6.53883756E+04-6.79076581E+01-1.09585818E+00 1.02947352E-02 1.71031331E-04 3
-2.53803647E-07 1.08032159E-10 7.23251019E+04 3.00445776E+01 7.35164324E+04 4
100-42-5
C8H8 STYRENE C6H5CH=CH2 SIGMA=1 STATWT=1 IA=16.1973 IB=54,6723 IC=70.8697
Ir=1.61 ROSYM=2. V3=1663 cm-1 Nu=3249,3211,3202,3194,3184,3177,3172,3149,
1714,1663,1636,1547,1501,1472,1376,1365,1334,1238,1218,1193,1122,1066,1047,1038,
1016,993,964,926,922,855,800,790,714,655,635,561,449(2),414,237,208
HF298=149.13+/-8. kJ REF=Burcat G3B3 {HF298=148.3 kJ HF0=169.66 kJ REF=TRC
4/89; HF298=147.9+/-1.5 kJ REF=Pedley Naylor & Kirby} Max Lst Sq Error Cp @
200 K 0.86%
C8H8 Styrene T12/10C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1
1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2
1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3
-1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4
629-20-9
C8H8 1,3,5,7 Cyclooctatetraene SIGMA=4 STATWT=1 IAIBIC=51670. Nu=3015(3),
3013,2965(2),2954,2950,1651,1640(2),1608,1439,1400(3),1223(2),1204,1202,1000,
994,967(3),945(2),900,873,800(2),758,669,655,625(2),365(2),285,249,194,190
HF298=297.6+/-1.3 kJ HF0=319.3 kJ REF=Dorofeeva Gurvich Jorish JPCRD 15,(1986)
437 {HF298=71.23 kcal REF=Stull Westrum & Sinke 1969 HF298=71.1+/-0.3 kcal
REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.75%.
C8H8 1,3,5,7 C T11/05C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1
1.57297125E+01 2.74769657E-02-1.00024007E-05 1.62924494E-09-9.81446793E-14 2
2.81067880E+04-6.22759310E+01 9.03399163E-01 3.87730958E-02 5.25764790E-05 3
-1.04053923E-07 4.65363269E-11 3.35193074E+04 2.11241480E+01 3.57928489E+04 4
86471-50-3
C8H8 2,3,5,7 Cyclooctatetraene SIGMA=1 STATWT=1 IA=28.090 IB=34.5723
IC=58.4940 Nu=3193,3164,3157,3150,3136,3121,3106,3065,2003,1672,1606,1520,1498,
1466,1460,1368.1322,1303,1297,1212,1147,1071,1023,1006,990,962,907,893,872,836,
807,771,726,649,592,574,466,404.5,306,258,240,104.7 HF298=389.434 kJ
HF0=411.499 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.72%.
C8H8 2,3,5,7 Cy T11/05C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1
1.47429694E+01 2.79524303E-02-1.00805751E-05 1.63196100E-09-9.78981320E-14 2
3.95134760E+04-5.51820864E+01 1.14300712E+00 3.53130065E-02 5.72604432E-05 3
-1.06436139E-07 4.68685692E-11 4.46098755E+04 2.20131223E+01 4.68378976E+04 4
694-87-1
C8H8 Benzocyclobutane C6H4-C2H4 SIGMA=2 STATWT=1 IA=18.8550 IB=40.4004
IC=58.1976 Nu=3204,3194,3187,3176,3113,3098,3064,3059,1662,1654,1521,1505(2),
1495,1384,1318,1245,1238,1224,1197,1186,1160,1105(2),1061,1032,981,934,919,883,
867,804,800,735,720,646,551,493,418,404,220,192 H298=200.476 kJ HF0=224.662 kJ
REF=Burcat G3B3 calc. {HF298=200.8+/-4.2 kJ REF=Roth Scholz et al Chem. Ber
114,(1981),3741 H298=199.4+/-0.9 kJ REF=ROTH Bierman et al. CHEM BER 111,
(1978),3892 HF298(liq)=155.7+/-0.9 kJ REF= ibid} Max Lst Sq Error Cp @ 200 K
*** 1.05% ***
C8H8 Benzocyclo T08/06C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1
1.43681552E+01 2.84097401E-02-1.02759461E-05 1.66702616E-09-1.00149325E-13 2
1.66696068E+04-5.62031605E+01 1.15461247E+00 2.23955575E-02 1.00477877E-04 3
-1.56010027E-07 6.60508059E-11 2.21613720E+04 2.17313088E+01 2.41116265E+04 4
98-86-2
C8H8O Acetophenone C6H5-C(O)CH3 SIGMA=1 STATWT=1 A=0.12277 B=4.03828E-2
C=3.05608E-2 Ir(CH3)=0.5214 ROSYM=3 V(3)=490. cm-1 Ir(CH3CO-)=4.1895
ROSYM=1 V(3)=1234. cm-1 Nu=3227,3214,3205,3195,3185,3170,3113,3954,1779,1659,
1639,1540,1509,1500,1495.5,1413,1368.5,1350,1290,1211,1194,1116,1100.5,1058,
1053,1019,1009,984,966.5,945.5,867,780,744,707,632,605,595,466,433,415.5,366,
219,173 REF=Burcat B3LYP/6-31G(d) HF298=-86.7+/-1.7 kJ REF=Cox @ Pilcher 1970
Peddley @ Rylance Max Lst Sq Error Cp @ 200 K 0.60%.
C8H8O Acetophe T12/13C 8.H 8.O 1. 0.G 200.000 6000.000 B 120.14852 1
1.66022612E+01 2.81481717E-02-1.02034075E-05 1.65394698E-09-9.92246172E-14 2
-1.83689313E+04-6.16717406E+01 2.70891466E+00 3.44762908E-02 6.26890460E-05 3
-1.13363345E-07 4.95908415E-11-1.31208190E+04 1.74423322E+01-1.04275538E+04 4
93-58-3
C8H8O2 Methyl Benzoate C6H5-C(O)OCH3 SIGMA=1 STATWT=1 IA=23.8663 IB=100.0324
IC=123.3693 Ir(CH3)=0.5214 ROSYM=3 V(3)=2100 cm-1 Ir(-COOCH3)=7.0126 ROSYM=1
V(3)=2100. cm-1 Nu=3234,3228,3209,3198,3186,3180,3149,3074,1801,1662,1642,1542,
1525,1512,1498,1492,1367,1352,1312,1225,1208,1194,1185,1147,1110,1056.1020,1009,
1004,985,956,869,836,813,722,700,689,632,483,456,417,360,328,207,165,140
REF=Burcat G3B3 HF298=-273.45+/-0.77 kJ REF=Steele et al JCEngData 47,(2002),
667 {HF298=-269.3+/-5.1 kJ REF=Guthrie Cullimore Can J Chem 58,(1980),1281}
HF2989solid)=-328.94+/-0.74 kJ REF=Steele et al JCEngData 47,(2002),667 Max
C8H8O2 MeBenzoate T 1/15C 8.H 8.O 2. 0.G 200.000 6000.000 B 136.14792 1
1.87723481E+01 2.90820313E-02-1.06395898E-05 1.73807102E-09-1.04894909E-13 2
-4.18585700E+04-7.25537742E+01 4.72648431E+00 2.29741742E-02 1.02658711E-04 3
-1.57263911E-07 6.57525075E-11-3.59458628E+04 1.04666326E+01-3.28882881E+04 4
1204480-33-0
C8H9 C6H5CH2CH2 RADICAL SIGMA=1 STATWT=2 IA=17.6647 IB=55.7930 IC=69.4678
IR(CH2)=0.29186 ROSYM=2 (V3=1050 cm-1 est.) IR(-C2H4)=3.9049 ROSYM=2
(V(3)=1050. cm-1 est.) Nu= 3276,3208,3196,3188,3178,3174,3167,3016,2953,1665,
1644,1546,1502,1488,1482,1376,1364,1347,1226,1214,1198,1192,1110,1103,1060,1020,
1018,994,967,921,866,862,783,755,715,636,574,489,468,418,372,277,163
HF298=237.714 kJ REF=BURCAT G3B3 calc {HF298=60.35 kcal REF=C. MELIUS
DATABASE BAC/MP26 #175 AA1B} Max Lst Sq Error Cp @ 200 K 0.7 %.
C8H9 C6H5CH2CH2* A11/04C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1
1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2
2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3
-9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4
2348-51-8
C8H9 2-Ethyl-Benzene Radical C6H5CH*CH3 SIGMA=2 STATWT=2 IA=16.9362
IB=56.5106 IC=72.9276 Ir(-CH*CH3)=4.03467 ROSYM=1 V(3)=780. cm-1 Nu=3210,
3203,3192,3181(2),3174,3125,3044,3009,1622,1600,1527,1520,1510,1503,1446,1429,
1366,1345,1258,1202,1187,1141,1083,1053,1034,1021,994,984,959,893,834,799,769,
692,626.5(2),561,480,430,414,241,211,122.5 HF298=44.417+/-2. kcal REF=Burcat
G3B3 {HF298=36.5 kcal NIST 94 HF298=40.75+/-4. kcal REF=Green RMG 2013}
Max Lst Sq Error Cp @ 200 K 0.6
C8H9 2-Ethyl-Ben T 1/14C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1
1.52771567E+01 2.96305787E-02-1.06968599E-05 1.72910274E-09-1.03530176E-13 2
1.47917666E+04-5.54929193E+01 2.27328453E+00 3.30022851E-02 6.58045139E-05 3
-1.15196192E-07 4.99525562E-11 1.98294339E+04 1.91733305E+01 2.23513746E+04 4
38816-90-9
C8H9 1,3-DimethylBenzene-5-yl Radical SIGMA=2 STATWT=2 IA=21.7616 IB=48.1872
IC=48.1872 [Ir(CH3)=0.52372 ROSYM=3 V3=280. cm-1 est]x2 Nu=3182(2),3174,
3125(2),3098(2),3042.5(2),1660,1576,1526,1522,1515.5(2),1488,1455,1441,1439,
1325,1301,1265,1191,1110,1072.5(2),1037,1013,1001,935.5,893,859,834,724,672,544,
516.5,504,467,407.5,273,214,201 REF=Burcat B3LYP/6-31G(d) HF298=266.3 kJ
REF=NIST 94 {HF298=264.88 kJ REF=Thergas Benson} Max Lst Sq Error Cp @ 200 K
& 1300 K 0.60%
C8H9 DiMethylPh T12/10C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1
1.41702768E+01 3.01879760E-02-1.08699580E-05 1.75781168E-09-1.05362828E-13 2
2.48031639E+04-5.00024595E+01 4.86784780E+00 1.47313820E-02 1.00528223E-04 3
-1.43461760E-07 5.84750509E-11 2.92899731E+04 7.77536767E+00 3.20283456E+04 4
2348-48-3
C8H9 o-MethylBenzyl Radical 2-3C6H4CH2* SIGMA=1 STATWT=2 IA=26.0916
IB=37.6915 IC=63.2628 Nu=3277,3209,3194,3185,3179,3175,3125,3084,3036,1623.5,
1587,1537,1524,1512.51507,1472,1441,1349,1323.5,1299,1206,1188,1157,1072.2(2),
1013,986.5,971,933,865,860,774,750,729,698,592,538,507,493,420,415,328,257,188,
156 HF298=43.451+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 & 6000 K
0.58%.
C8H9 2-Methyl- T 9/13C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1
1.56947853E+01 2.95619506E-02-1.06097584E-05 1.71214533E-09-1.02481459E-13 2
1.41477221E+04-5.99627856E+01 5.72547012E-01 4.45565169E-02 4.13301302E-05 3
-9.20754733E-08 4.18729206E-11 1.95112053E+04 2.43021144E+01 2.18652673E+04 4
1000397-39-6
C8H9+ 1,3-methylmethyleneC6H4 cation CH3C6H4CH2+ SIGMA=1 STATWT=1 IA=22.9533
IB=22.9533 IC=68.0122 Ir(CH3)=0.52372 ROSYM=3 V(3)=460. cm-1 Ir(CH2)=0.29186
ROSYM=2 V(3)=1050 cm-1 Nu=3275,3239,3223,3212,3202.5,3179,3156,3124,3063,1675,
1615,1597,1520,1509,1506,1455,1445,1432,1388,1351,1225,1210,1139.5,1102,1084,
1054.5,1035,1000.5,998.4(2),934,903,821,737,652,631,545,507,477,409,370,281,195
HF298=871.6+/-8 kJ REF=Burcat G3B3 thermal electron convention {HF298=202.kcal
REF=Eraslan & Brown C&F 74,(1988),19 estimate. Probably stationary electron
conv.} Max Lst Sq Error Cp @ 1300 K 0.60%.
C8H9+ 1,3-methyl T 1/12C 8.H 9.E -1. 0.G 298.150 6000.000 B 105.15651 1
1.46944575E+01 2.94600864E-02-1.05487843E-05 1.69963610E-09-1.01620390E-13 2
9.75546649E+04-5.38414518E+01-1.75449336E+00 6.39507713E-02-2.04244545E-05 3
-1.90669590E-08 1.24989109E-11 1.02721706E+05 3.40030909E+01 1.04828787E+05 4
100-41-4
C8H10(L) EthylBenzene liq C6H5C2H5 From Barin's Table 1987 HF298=-12.488 kJ
{HF298=-12.5+/-0.85 kJ REF=Prosen Gilmont Rossini J Res NBS 34,(1945),65-70
C8H10(L) EthylBe B 5/16C 8.H 10. 0. 0.L 298.150 408.830 C 106.16500 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.23422037E+01 1.30456575E-04-3.57358139E-07 3
3.23333669E-10 0.00000000E+00-8.16415523E+03-9.66315699E+01-1.49954718E+03 4
100-41-4
C8H10 ETHYL BENZENE C6H5C2H5 SIGMA=1 IA=18.5059 IB=57.7802 IC=69.6147
Ir(C2H5)=4.3931 ROSYM=2 (V(3)=3 kcal est.) Ir(CH3)=0.52372 ROSYM=3 V(3)=
ibid. NU=3207,3194,3385,3172,3170,3122,3117,3077,3048,3043,1666,1644,1548,1538,
1527,1518,1502,1438,1375,1372,1362,1288,1235,1214,1192,1131,1093,1068,1059,1018,
993,979,964,920,861,800,787,768,716,637,568,501,418,359,312,225 REF=Burcat G3B3
HF298=7.12+/-0.2 kcal REF=Prosen Gillemont Rossini J. Res NBS 34, (1945),65
{HF298=7.222 HF0=14.05 kcal REF=Burcat G3B3; HF298=7.0 KCAL REF=NIST 94;
HF298=7.15+/-0.1 kcal REF TRC 10/86 also Dorofeeva Struct Chem 22(2011),1303}
C8H10 C6H5C2H5 A11/04C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1
1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2
-4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3
-1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4
95-47-6
C8H10 1,2-DimethylBenzene o-C6H10(CH3)2 SIGMA=2 STATWT=1 IA=26.6125
IB=39.1393 IC=64.7144 [Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1]x2 Nu=3205,
3190,3176,3172,3124(2),3082(2),3036(2),1668,1638,1543,1526(2),1523,1508.5,1488,
1454,1442,1349,1328,1255,1211,1196,1151,1085(2),1061,1021,1017.5,981,937,880,
837,762,750,727,592,522,510.5,451,412,300,260,178 HF298=4.413+/-2. kcal
REF=Burcat G3B3 {HF298=19.0+/-1.1 kJ REF=Prosen Jhonson Rossini J Res NBS 36,
C8H10 o-Di-Met T 9/13C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1
1.38533968E+01 3.30836404E-02-1.18974456E-05 1.92231652E-09-1.15153932E-13 2
-5.17475507E+03-5.00163449E+01 2.96890501E+00 2.10981093E-02 9.87221885E-05 3
-1.46214604E-07 6.02721557E-11-2.13940788E+02 1.61289213E+01 2.22069515E+03 4
106-42-3
C8H10 1,4-DIMETHYLBENZENE p-Xylene SIGMA=4 STATWT=1 IA=15.5844 IB=58.8985
IC=73.4397 [Ir=0.505843 ROSYM=3 V(3)=3.93 cm-1]x2 Nu=3050(4),2950(6),1616,
1578,1520,1458(2),1446,1416,1400,1385,1378,1320,1313,1225,1203,1183,1099,
1032(2),1026,972(4),930,832,830,795,700,694,643,481,454,410(2),389,312
REF=Dreager & Scott JCP 74,(1981),4748 HF298=19.65 kJ REF=Burcat G3B3 calc
(HF298=18.03 kJ REF=Cox & Pilcher 1970; HF298=18.0+/-0.5 kJ REF=Dorofeeva et
al Struct Chem 22(2011),1303} MAX LST SQ ERROR CP @ 200 K 0.91 %.
C8H10 1,4-dimeth T01/07C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1
1.44578336E+01 3.30377214E-02-1.19949332E-05 1.95030065E-09-1.17336908E-13 2
-5.40996093E+03-5.58419555E+01 1.26946426E+00 2.55982907E-02 1.00236463E-04 3
-1.54616298E-07 6.48456649E-11 2.36707443E+02 2.25319203E+01 2.36360868E+03 4
20646-38-2
C8H12 trans-3,6-Dimethyl-1,4-CycloHexaDiene SIGMA=2 STATWT=1 IA=19.5101
IB=56.3896 IC=69.2075 [Ir(CH3)=0.524623 ROSYM=3 V(2)=700 cm-1]x2
Nu=3166,3163,3141(2),3123(2),3109(2),3044(2),2965(2),1763,1718,1531(2),
1524.5(2),1463,1432,1425,1412,1388,1363,1336,1327,1238,1201,1160,1115,1098(2),
1058,1032,1001(2),979,937,920,824,790,757,738,643,585,475,466,408,355,252(2),214
HF298=52.622 kJ REF=Burcat G3B3 calc {HF298=10.7 kcal REF=NIST 94} Max Lst
Sq Error Cp @ 1300 K 0.61%.
C8H12 3,6-Dimeth T01/07C 8.H 12. 0. 0.G 200.000 6000.000 B 108.18088 1
1.48772445E+01 3.73682258E-02-1.34004226E-05 2.16080526E-09-1.29250663E-13 2
-1.58737595E+03-5.73508557E+01 3.35347902E+00 2.95907925E-02 8.59568791E-05 3
-1.33331714E-07 5.53071655E-11 3.49185215E+03 1.16563475E+01 6.32895601E+03 4
629-05-0
C8H14 1-Octayne HCCC6H13 SIGMA=1 STATWT=1 IA=25.5425 IB=65.5581 IC=83.9586
Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 Nu=3232(2),3154.6(2),3133(2),3123.5(2),
3111.2(2),3046.2(2),3023,3010,1730,1725,1529,1527,1525(2),1478(2),1433.4(2),
1377,1351,1342,1335,1330,1286,1221,1186,1174,1106,1047,1041.1(2),1031,998,980,
937.6(2),923,870,827,699,688,511,479,399,340.4(2),294,257,230,219,204,[104,86,
53 int rot] REF=Burcat B3LYP/6-31G(d) HF298=80.7+/-3.6 kJ REF=Rogers et al
JACS 101,(1979),671 Max Lst Sq Error Cp @ 200 & 6000 K 0.59%
C8H14 1-Octayne T 2/15C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1
1.68755004E+01 4.01963772E-02-1.44483157E-05 2.32730728E-09-1.38957520E-13 2
1.08746757E+03-6.10874039E+01 6.43179751E+00 2.29342771E-02 1.12731922E-04 3
-1.65762736E-07 6.84766512E-11 6.06819703E+03 3.60323349E+00 9.70592374E+03 4
2809-67-8
C8H14 2-Octayne CH3CCC5H11 HF298=63.8+/-1.5 kJ REF=Rogers et al JACS 101,
(1979),671
694-72-4 unspecified; 5597-89-7 trans

C8H14 trans-Pentalene Octahydro SIGMA=4 STATWT=1 HF298=-67.+/-3. kJ REF=Chang
McNally et al JACS 92,(1970),3109
1755-05-1
C8H14 Bicyclo [3,3,0] Octane (cis-Pentalene Octahydro (nonplanar)) SIGMA=2
STATWT=1 IA=22.4821 IB=46.3866 IC=61.5813 Nu=3101,3092.5(2),3088.3(2),3086,
3053,3039.3(3),3035,3030(3),1541,1535,1524,1522,1517.4(2),1388,1371(2),1368,
1355,1348,1334,1322(2),1318,1263,1244(2),1220,1186,1136,1124,1060(3),1024,999,
969,937,925.5(2),907,892,850.2(2),752,599,566(2),514,393,362,250,196,60.2
REF=Burcat G3B3 HF298=-93+/-2 kJ REF=Chang, McNally et al JACS 92,(1970),3109
HF298(liq)=-136.+/-1 kJ REF=Chang, McNally ibid. Max Lst Sq Error Cp @ 200 K
*** 1.3% ***
C8H14 cis Penta T10/11C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1
1.43686426E+01 4.43431381E-02-1.59766808E-05 2.58444992E-09-1.54937479E-13 2
-1.99049867E+04-5.92606277E+01 3.87114616E+00-2.16398496E-03 2.08732858E-04 3
-2.75848408E-07 1.10573001E-10-1.35944816E+04 1.25348306E+01-1.11852653E+04 4
4894-67-7
C8H14 1,5-Hexadiene-3,4-Dimethyl H2C=CH-CH(CH3)-CH(CH3)-CH=CH2 SIGMA=2
V(3)=700. cm-1]x2 Ir(H2C=CH-CH(CH3)-)=0.7166 ROSYM=1 V(3)=1200. cm-1 estim.
Nu=3232(2),3154.6(2),3133.4(2),3123.5(2),3111(2),3046.3(2)3023,3010.5,1727.5(2),
1529,1525.4(3),1478(2),1433.4(2),1377,1351,1342,1335,1330,1286,1220.5,1186,
1174.5,1106,1047,1041(2),1031,998,980,937.6(2),923,870,826.5,699,688,511,479,
399,340.7(2),294,257,230,219,204 REF=Burcat B3LYP/6-31G(d) HF298=6.4+/-6 kcal
C8H14 1,5HexadieneT11/13C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1
1.68138179E+01 3.99888673E-02-1.42972412E-05 2.29947690E-09-1.37262574E-13 2
-5.30448678E+03-6.24520200E+01 5.69814281E+00 3.29652812E-02 8.01574878E-05 3
-1.27168739E-07 5.30154853E-11-4.25423947E+02 3.99645002E+00 3.22058666E+03 4
280-33-1
C8H14 Bicyclo [2,2,2] Octane HC(-CH2CH2-)3CH SIGMA=6 STATWT=1 IA=34.10482
IB=35.11210 IC=35.113892 NU=3089.5(2),3082,3064(3),3061,3055,3046(2),3039,
3033(2),3031,1553,1531(2),1526,1511.6(2),1404(2),1395,1379,1368(2),1353.5(2),
1316.6(2),1275,1272,1271,1175.8(2),1148,1127(2),1073,1040,998,970(2),935,881(2),
837,832,803(2),794,639,511,508,376,371,278,271,50 REF=B3LYP/6-31G(d)
HF298=-99.04+/-1 kJ HF298(S)=-147.1+/-0.85 kJ REF=Wong & Westrum JACS 93 (1971),
5317-5321. Max Lst Sq Error Cp @ 6000 K 0.67%.
C8H14 Bicyclo T08/04C 8.H 14. 0. 0.G 200.000 6000.000 C 110.19676 1
1.40064576E+01 4.47140230E-02-1.61213297E-05 2.60903788E-09-1.56460968E-13 2
-2.05566449E+04-5.89457140E+01 3.73260509E+00-3.32416293E-03 2.11532465E-04 3
-2.78026304E-07 1.11137125E-10-1.42481792E+04 1.19565514E+01-1.19111385E+04 4
N/A
C8H15 1-OCTEN-4-YL CH2=CHCH2CH*C4H9 Estimated using NIST-94. EXTRAPOLATED from
1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.38%
HF298=109.1 KJ
C8H15 1-octenyl- T 3/00C 8.H 15. 0. 0.G 298.150 5000.000 D 111.20710 1
1.86031870E+01 4.07347321E-02-1.52146579E-05 2.66612666E-09-1.77710586E-13 2
3.77573497E+03-6.42994408E+01 3.96580128E+00 5.00731521E-02 4.58633610E-05 3
-9.55246040E-08 4.20968508E-11 9.47734142E+03 1.90962113E+01 1.31216392E+04 4
111-66-0
C8H16 1-OCTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS.
HF298=-83.59 kJ HF0=-42.77 MAX LST SQ ERROR CP @ 200 K 0.72 %.
C8H16,1-octene P 4/87C 8.H 16. 0. 0.G 200.000 6000.000 C 112.21264 1
2.43378771E+01 3.22574569E-02-1.03389736E-05 1.65359772E-09-1.00909018E-13 2
-2.14383953E+04-9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04 3
-2.49087148E-07 1.00247926E-10-1.43267638E+04-8.51901783E+00-1.00535089E+04 4
292-64-8
C8H16 CYCLOOCTANE SIGMA=16 STATWT=1 IA=36.4072 IB=40.8360 IC=66.5208
Nu=3084.5(2),3067,3061(2),3057.5(2),3048,3044,5(2),3029.4(2),3019(3),3016,1547,
1544,1527,1522,1517.5(2),1514,1509,1424.6(2)1419,1410,1407,1397,1394,1364,1339,
1337,1305,1295,1269,1265,1208,1163,1148,1130,1117,1098,1074,1004,983(2),966,903,
890,819,807,769,734,700,512,485,439,361,326,316,246,220,117,110 HF298=-27.339
+/-2. kcal REF=Burcat G3B3 {HF298=-124.4+/-1. kJ HF0=-72.762 kJ REF=Dorofeeva
Gurvich Jorish JPCRD 15 (1986),437} Lst Sq Error Cp @ 200 K 0.86%
C8H16 CyOctane T12/10C 8.H 16. 0. 0.G 200.000 6000.000 B 112.21264 1
1.43020721E+01 4.96508244E-02-1.78593228E-05 2.88551946E-09-1.72833358E-13 2
-2.26446946E+04-6.01919658E+01 5.69409590E+00-1.03902078E-03 2.02263161E-04 3
-2.60546827E-07 1.02434851E-10-1.67294072E+04 2.05729175E+00-1.37574404E+04 4
124-92-2
C8H16O2 Caprylic (n-Octanoic) acid C7H15COOH SIGMA=1 STATWT=1 IA=44.8258
IB=166.5973 IC=197.4440 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1
cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=2100. cm-1 Nu=3685,3112,3106(2),3086,
3074,3069,3054,3052,3048,3041(2),3029,3022,3018,3014,1846,1542,1530(2),1524,
1522,1517,1511,1493,1443,1439,1426,1405,1399,1381,1352,1344,1337,1322,1308,1276,
1252,1222,1171,1147,1140,1104,1082,1059,1033,998,976,936,903,880,824,800,767,
746,676,631,521,474,445,395,345,285,245,198,153,129,112 REF=Burcat B3LYP/
6-31G(d) HF298=-132.4+/-3. kcal REF=Osmont et al IJCK 39,(2007),481
{HF298=-554.5+/-1.3 kJ REF=Adriaanse et al Rec Trav Chim Pays-Bas 84,(1965),
393 HF298=-556.6+/-1.1 kJ REF=Lebedeva Rus JPC 38,(1964),1435}
HF298(liq)=-634.8+/-0.8 kJ REF= Adriaanse et al Rec Trav Chim Pays-Bas 84,
C8H16O2 cis acid T 7/09C 8.H 16.O 2. 0.G 200.000 6000.000 B 144.21144 1
2.02283612E+01 4.77124054E-02-1.72762052E-05 2.80114087E-09-1.68125415E-13 2
-7.72437028E+04-7.73264021E+01 9.33069816E+00 8.03449942E-03 1.82563071E-04 3
-2.43705650E-07 9.70749587E-11-7.09420978E+04-4.43158551E+00-6.66258866E+04 4
53358-92-2
N-C8H17 N-OCTYL RADICAL TRC 8/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K USING
WILHOIT'S POLYNOMIALS. HF298=-2.6 kJ REF=NIST 94. {HF298=-16.32 kJ HF0=+25.98
kJ; HF298=-4.1 kJ REF=RMG Greene 2013} MAX LST SQ ERROR Cp @ 400 K 0.70%
C8H17 n-octyl-1 T 3/16C 8.H 17. 0. 0.G 200.000 6000.000 C 113.22058 1
1.86449550E+01 4.61977765E-02-1.68984153E-05 2.76915624E-09-1.67267495E-13 2
-9.73086339E+03-6.50889980E+01 1.18082518E+01-8.50348136E-04 1.87697700E-04 3
-2.45690702E-07 9.75813027E-11-5.00355266E+03-1.47298487E+01-3.01881891E+02 4
N/A
C8H17 2,3,3-TriMethyl-5-Prntyl SIGMA=1 STATWT=2 IA=37.3707 IB=50.8815
IC=59.9987 [Ir(CH3)=0.52443 ROSYM=3 V(3)=1000. cm-1]x4 Ir(CH2)=0.292
ROSYM=2 V(3)=460. cm-1 Nu=3258,3158,3131,3123,3120,3116,3110,3106,3101.5(2),
3073,3050,3042.4(2),3037,3013(2),1531,1526.6(3),1517.5,1508,1504,1501,1495,
1477.5,1441,1427,1416,1411,1375,1363,1331,1319,1235,1217,1211,1186,1125,1100,
1074,1031,1015,971,948,937,933,902,847,778,677.5,575,505,450,435,411.5,377,357,
305,296,273,246.5,242,[224,207,1140,116,57.22 internal rotation] REF=Burcat
B3LYP/6-31G(d) HF298=-4.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.56%
C8H17 2,3,3-triM T 4/16C 8.H 17. 0. 0.G 200.000 6000.000 B 113.22058 1
1.81425745E+01 4.56235008E-02-1.61606216E-05 2.58366581E-09-1.53601024E-13 2
-1.15362605E+04-7.08181467E+01 3.81040750E+00 6.14767143E-02 2.28430253E-05 3
-7.07276491E-08 3.26330205E-11-6.36141148E+03 9.07036826E+00-2.41544000E+03 4
111-65-9
n-OCTANE Liquid, DATA TAKEN FROM TRC 10/84 HF298(L)=-250.260 kJ HF0=-227.11 kJ
{HF298=-249.729+/-0.8 kJ REF=ATcT C} Max Lst Sq Error Cp @ 250 K 0.04%.
C8H18(L),n-octan P10/84C 8.H 18. 0. 0.C 216.370 400.000 C 114.22852 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 9.37687938E+01-8.58272117E-01 3.94831328E-03 3
-7.58573055E-06 5.41151011E-09-4.23546607E+04-3.54100158E+02-3.00991880E+04 4
111-65-9
C8H18 NORMAL OCTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS
HF298=-208.75 kJ HF0=-161.89 {HF298=-208.22+/-0.8 kJ REF=ATcT C} MAX LST
SQ ERROR Cp @ 200 K 0.73%.
C8H18,n-octane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 C 114.22852 1
2.09430708E+01 4.41691018E-02-1.53261633E-05 2.30544803E-09-1.29765727E-13 2
-3.55755088E+04-8.10637726E+01 1.25245480E+01-1.01018826E-02 2.21992610E-04 3
-2.84863722E-07 1.12410138E-10-2.98434398E+04-1.97109989E+01-2.51067110E+04 4
540-84-1
C8H18 liquid ISOOCTANE DATA TAKEN FROM TRC 10/82 HF298=-61.941 kcal
{HF298=-258.8+/-1.46 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 220 K 0.03%.
C8H18(L) isooct L10/82C 8.H 18. 0. 0.C 165.790 380.000 C 114.22852 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.75199280E+01 1.57483711E-02 7.35946809E-05 3
-6.10398277E-10 4.70619213E-13-3.77423257E+04-6.83211023E+01-3.11696059E+04 4
540-84-1
C8H18 2,2,4 TRIMETHYLPENTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S
POLYNOMIALS HF298=-224.01 kJ HF0=-171.54 kJ {HF298=-223.63+/-1.5 kJ
REF=ATcT A} MAX LST SQ ERROR Cp @ 6000K 0.30% . HF298=-53.54 KCAL
C8H18,isooctane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 C 114.22852 1
1.76160941E+01 5.13323108E-02-1.65307266E-05 2.43232275E-09-1.35572757E-13 2
-3.63461118E+04-6.86446285E+01 8.15741071E-01 7.32647307E-02 1.78301503E-05 3
-6.93592790E-08 3.21630852E-11-3.04774255E+04 2.41511097E+01-2.69420567E+04 4
560-21-4
C8H18 2,3,3 TriMethylPentane SIGMA=1 STATWT=1 IA=30.3766 IB=60.4752
IC=69.5742 [Ir(CH3)=0.52443 ROSYM=3 V(3)=1000. cm-1]x5 Nu=3132,3125(2),
3119.5(2),3112(2),3107.5(2),3100,3074,3051,3048,3044,3040.7(2),3025,3000,1537,
1520,1510,1503,1500(2),1494,1444(2),1427.5,1416(2),1378,1375,1357,1328,1261,
1237,1223,1184,1132,1116,1071,1034,1025.5,1003,968,945,938,928,909,812,789,689,
541.5,467,442,382,378,361,340,303,286,256,239,[229,201.6,197,87.54,52.1 int rot]
REF=Burcat B3LYP/6-31G(d) HF298=-216.4+/-1.4 kJ REF=Prosen Rossini J Res NBS
(1945),263 {HF298=-215.1+/-1.4 kJ REF=Lias et al JPCRD 17, Suppl 1;
HF298=-217.99 kJ REF=Scott Buletin 666 Bureau of Mines 1974} HF298(liq)=-253.7
+/-1.4 kJ REF=Prosen Rossini ibid. Max Lst Sq Error Cp @ 1300 K 0.58%.
C8H18 2,3,3-TMP T 4/16C 8.H 18. 0. 0.G 200.000 6000.000 B 114.22852 1
1.75328764E+01 4.88966097E-02-1.73500365E-05 2.77708069E-09-1.65235748E-13 2
-3.52326288E+04-7.01265512E+01 3.50706063E+00 5.85403671E-02 3.90542461E-05 3
-8.84765372E-08 3.90661579E-11-2.98629936E+04 9.52447730E+00-2.60267893E+04 4
111-87-5
C8H18O 1-Octanol C8H17OH SIGMA=1 STATWT=1 IA=8.5581 IB=247.0174 IC=251.4231
Ir(OH)=0.14246 ROSYM=1 V(3)=280. Ir(CH3)=0.5214 ROSYM=3 V(3)=320. cm-1
Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1
Nu=3752,3108(2),3089,3073,3061,3045(2),3041,3036,3032.5,3029,3023,3013.5(3),
2999,2975,1560,1546,1540,1532,1529,1524,1520,1515.8(2),1481,1441,1428,1425,1401,
1359(2),1353,1343,1333,1316.3(2),1276(2),1233.6(2)1205,1145,1089,1073.5(2),1058,
1048.5(2),1011,994,971,904,888,818,771,747,741,516,455,416,297,287,246,242,167,
164,161,122,[103,69,63,45 INT ROT] REF=Burcat B3LYP/6-31G(d) HF298=356.+/-5 kJ
REF=Webbook NIST 2015 aver. of 6 data Max Lst Sq Error Cp @ 200 K 0.67%
C8H18O 1-Octanol T 3/15C 8.H 18.O 1. 0.G 200.000 6000.000 B 130.22792 1
1.78229840E+01 5.23571076E-02-1.88419819E-05 3.03934796E-09-1.81697771E-13 2
-5.27757373E+04-6.51603863E+01 1.16969177E+01-1.11898123E-02 2.28955060E-04 3
-2.87685836E-07 1.12419430E-10-4.73141548E+04-1.44365080E+01-4.28167144E+04 4
118-85-4
C8H18O2 Di-tert-butyl peroxide (CH3)3C-OO-C(CH3)3 SIGMA=4 STATWT=1 Generated
from Cp table in Webbook 2006 to 1000 K Extrapolated with Wilhoit's polynomials.
REF=Diogo, Minas de Piedad J. Chem Therodyn 27,(1995),597. HF298=-343. kJ
REF=Islam 1980 as quoted in Webbook 2006. {HF298=-82.3 kcal REF=Pedley Rylance
1977 HF298(liq)=-380.8+/-2 kJ REF=Diogo, Minas de Piedad J. Chem Therodyn 27,
(1995),597.} Max Lst Sq Error Cp @ 1000-1100 K ***1.97%***
(CH3)3COOC(CH3) T 4/06C 8.H 18.O 2. 0.G 200.000 6000.000 D 146.22732 1
3.38615266E+01 4.28687112E-02-1.96123490E-05 3.52520057E-09-2.21764258E-13 2
-5.87727721E+04-1.58845788E+02 1.93764640E+00 9.22208906E-02-3.42860047E-05 3
-9.46403900E-10 3.24876934E-13-4.56251902E+04 2.10150865E+01-4.12531827E+04 4
78-00-2
C8H20Pb (C2H5)4Pb TetraEthylLead SIGMA=4 STATWT=1 IA=82.930649 IB=93.663540
IC=111.831153 (IR(CH3)=0.52328 ROSYM=3 V(3)=1077 cm-1)x4 NU=88.8,95.1,104,109.5
161,219,220,241,269.5,291,303,313,435,470,475,478,495,736,747.5,750,762,930,932,
934,940,993,994,997,1005,1125,1126(2),1128,1140,1142,1143.6(2),1194,1204,1208(2)
136(2),1370(2),1403,1405(2),1407(2),1410(2),1427,1433(2),1434,1469,3014(2),
3016.5(2),3040,3061,3064(2),3066,3068(2),3077,3081(2),3084(2),3155,3166,3168,
3175 HF298=109.6+/-5.1 kJ HF0=170.6 kJ HF298(liquid)=53.0+/-5
kJ REF=Webbook 2003 Max lst Sq Error Cp @ 6000 K 0.52%
PB(C2H5)4 T 3/04C 8.H 20.PB 1. 0.G 200.000 6000.000 C 323.44440 1
2.44253155E+01 5.09078905E-02-1.79998968E-05 2.87408342E-09-1.70711773E-13 2
1.56186130E+03-1.01161029E+02 6.60546263E+00 6.31142954E-02 6.45009397E-05 3
-1.35534500E-07 6.13504836E-11 8.07613982E+03-7.66773249E-01 1.31817750E+04 4
129066-02-0
C9 linear biradical Singlet Sigma+ SIGMA=2 STATWT=1 B0=0.0143214 Nu=2276,
1970,1958,484,2080,2014,1601,895,642(2),303(2).129(2),744(2),519(2),225(2),51(2)
REF=Van-Orden & Saykally Chem. Rev. 98,(1998),2313 HF0=371.29 kcal REF=Karton
Tarnopolsky & Martin Molecular Phys 107,(2009),977 Max Lst Sq Error Cp @ 1300 K
0.51%
C9 linear biradi T03/09C 9. 0. 0. 0.G 200.000 6000.000 B 108.09630 1
1.54084252E+01 9.71207573E-03-3.66424588E-06 6.10785941E-10-3.73745499E-14 2
1.82980460E+05-4.92743838E+01 3.10628240E+00 6.31968651E-02-1.05721053E-04 3
9.44171385E-08-3.29695670E-11 1.85693994E+05 1.02136857E+01 1.88666016E+05 4
123246-23-1
C9H linear Radical SIGMA=1 STATWT=2 IB=204. Nu=3321,2232,2191,2125,2052,
1336,1133,810,420,625(2),537(2),497(2),430(2),333(2),229(2),128(2),49(2)
HF298=1310+/-35. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53.
C9H T11/07C 9.H 1. 0. 0.G 200.000 6000.000 C 109.10424 1
1.76322675E+01 1.00492413E-02-3.70215405E-06 6.07864783E-10-3.68217177E-14 2
1.51245182E+05-5.91873186E+01 1.22881187E+00 8.92842339E-02-1.61989444E-04 3
1.46937502E-07-5.09107055E-11 1.54385939E+05 1.79743161E+01 1.57555887E+05 4
148549-29-5
C9H4 C(CCH)4 TetraEthynylMetane SIGMA=12 STATWT=1 IA=56.117673 IB=56.133721
IC=56.207786 Nu= 3150,3148(3),2245,2230(3),1248(3),961(2),959(3),954(3),715,
647(3),627(2),481(3),254(3),188(2) REF=Burcat PM3 calc. HF298=218.4 kcal
REF=NIST 94 est Max Lst Sq Error Cp @ 6000 K 0.48%
C9H4 C(CCH)4 T08/02C 9.H 4. 0. 0.G 200.000 6000.000 B 112.12806 1
1.64605249E+01 1.85278175E-02-6.71826859E-06 1.09151934E-09-6.56382337E-14 2
1.02991510E+05-6.20998849E+01-1.53821821E+00 7.49142471E-02-7.09672930E-05 3
2.98881245E-08-3.00090544E-12 1.07601282E+05 2.91040591E+01 1.09902520E+05 4
71551-80-9
C9H7 1-INDENYL RADICAL STATWT=2 SIGMA=1 IA=21.31 IB=51.988 IC=73.298 NU=3053,
3038,3029,3019,3008,2998,2992,1534,1508,1433,1422,1403,1325,1298,1249,1164,1150,
1128,1105,1046,1022,966,937,921,888,852,831,821,804,730,710,691,681,634,562,508,
507,490,383,367,222,184.9 HF298=68.26+/-5.22 KCAL REF=C. MELIUS DATABASE
BAC/MP26 #205 AA0K {HF298=103. kcal est Cramer & Thompson JPC 105(10),(2001),
2091} Max Lst Sq Error Cp @ 200 K 0.88 %.
C9H7 INDENYL R T 9/96C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1
1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2
2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3
-7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4
335066-41-6
C9H7 1-H-3-Indenyl Radical SIGMA=1 STATWT=2 IA=21.2125 IB=53.0070
IC=73.6993 Nu=3245,3211,3201,3188,3177,3064,3033,1662,1639,1614,1505,1494,1464,
1380,1331,1276,1243,1211,1186,1168.5,1143,1102,1050,981,954,945,930,875,869,
830.5,771,734.5,729,709,594,566,545,426,399,393,214,197 REF=Burcat B3LYP/
6-31g(d) HF298=102.946 kcal est REF=MOPAC 2000 PM3 Max Lst Sq Error Cp @
200 K 0.89%
C9H7 3-Indenyl T 1/14C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1
1.63331607E+01 2.68097119E-02-9.73813337E-06 1.58439218E-09-9.53830946E-14 2
4.37816331E+04-6.46613637E+01-2.25200551E-01 3.84747847E-02 6.48601312E-05 3
-1.22871935E-07 5.46559677E-11 4.98051813E+04 2.85531430E+01 5.18041429E+04 4
335066-38-1
C9H7 1-H-7-Indenyl Radical SIGMA=1 STATWT=2 IA=21.2125 IB=53.0070
IC=73.6993 Nu=3245,3211,3201,3188,3177,3064,3033,1662,1639,1614,1505,1494,1464,
1380,1331,1276,1243,1211,1186,1168.5,1143,1102,1050,981,954,945,930,875,869,
830.5,771,734.5,729,709,594,566,545,426,399,393,214,197 REF=Burcat B3LYP/
6-31g(d) HF298=100.5 kcal est REF=Cramer & Thompson JPC A 105(10),(2001),2091
C9H7 7-Indenyl T12/13C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1
1.63331607E+01 2.68097119E-02-9.73813337E-06 1.58439218E-09-9.53830946E-14 2
4.25507651E+04-6.46613654E+01-2.25200551E-01 3.84747847E-02 6.48601312E-05 3
-1.22871935E-07 5.46559677E-11 4.85743133E+04 2.85531413E+01 5.05732749E+04 4
84182-82-1
C9H7+ AllenylBenzene cation C6H5CH=C=CH*+ SIGMA=1 STATWT=1 IA=18.0343
IB=81.2743 IC=99.3087 Nu=3452.5,3241,3237.3,3226,3219,3215,3169,2190,1658,
1593,1564,1504.5,1477,1414,1372,1275,1219,1209,1139,1091,1045,1035,1010,1007,
1000,961,845,835,791,775,665,653,635,612.5,465,433,425,362,326,308,129,90.68
HF298=1128.8+/-8 kJ REF=Burcat G3B3 thermal electron conv. {HF298=230 kcal
assumed stationary electron conv. REF=Eraslan & Brown C&F 74,(1988),19 estimate}
C9H7+ C6H5CH=C=CH T 1/12C 9.H 7.E -1. 0.G 298.150 6000.000 B 115.15133 1
1.67696221E+01 2.60156112E-02-9.35729462E-06 1.51253270E-09-9.06471507E-14 2
1.27962024E+05-6.37545665E+01-3.48660789E+00 7.96160817E-02-5.51520701E-05 3
1.08099885E-08 3.06243205E-12 1.33727964E+05 4.15800088E+01 1.35762661E+05 4
855227-24-6
C9H7 1-Ethynyl-2-Methyl*-Benzene Radical SIGMA=1 STATWT=2 IA=27.8618
IB=56.3303 IC=84.1920 Ir(-CH2*)=0.2881 ROSYM=2 V(3)=1200. cm-1 Nu=3494,
3283,3217,3205,3196,3186,3182,2204,1618,1572,1520,1493,1466,1341,1315,1287,1207,
1183,1146,1062,985,977,945,872,863,779,757,732,722,630,591,582,544(2),502,474,
461,375.5,360,214,157 REF=Burcat B3LYP/6-31G(d) HF298=103.6 kcal REF=NIST 94
C9H7 o-Benzene- T12/13C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1
1.83189216E+01 2.40082783E-02-8.59269960E-06 1.38436547E-09-8.27767863E-14 2
4.40324530E+04-7.17227733E+01-3.13898855E+00 8.22269508E-02-5.46017803E-05 3
9.30258680E-10 9.61964834E-12 4.98904287E+04 3.90148491E+01 5.21332466E+04 4
N/A
C9H7 1-Ethynyl-4-Methyl*-Benzene Radical p-CH2*-C6H4-CCH SIGMA=2 STATWT=2
IA=15.2407 IB=82.7231 IC=97.9638 Ir(-CH2*)=0.283 ROSYM=2 V(3)=3880. cm-1
Nu=3494,3267,3213,3211,3188.2(2),3175,2196,1612,1545,1531,1517,1473,1350,1317,
1313,1247,1178,1154,1017,987,971,960,844,841,829,754,717.5,714,651,624,557,534,
530.5,524,430,421,392,353.5,239,148 REF=Burcat B3LYP/6-31G(d) HF298=103.0 kcal
estim REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.55%.
C9H7 p-Methyle T 1/14C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1
1.78361306E+01 2.54169484E-02-9.29810413E-06 1.51769510E-09-9.15073320E-14 2
4.37163803E+04-7.07594961E+01-3.30996913E+00 7.98342764E-02-4.69783268E-05 3
-5.65242643E-09 1.14876086E-11 4.96905975E+04 3.92306310E+01 5.18313166E+04 4
91-22-5
C9H7N Quinoline BENZO[B]PYRIDINE 1-BEZAZINE SIGMA=1 IAIBIC=159000.4 E-117
NU=3074,3062,3048,3035,3017,3006,2980,1619,1595,1568,1500,1469,1431,1391,1370,
1312,1253,1216,1189,1140,1117,1093,1032,1012,976,968,952,938,903,864,802,785(2),
759,733,627,611,521,505,476,467,389,377,181,168. HF298=200.52+/-1.36 kJ
REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.88%
C9H7N QUINOLINE T 5/99C 9.H 7.N 1. 0.G 200.000 6000.000 B 129.15862 1
1.85755750E+01 2.79425650E-02-1.02522932E-05 1.67898241E-09-1.01528223E-13 2
1.51294620E+04-7.75919222E+01-1.13617529E+00 4.84964316E-02 5.58565955E-05 3
-1.20326645E-07 5.49530942E-11 2.20184652E+04 3.18686011E+01 2.41168752E+04 4
119-65-3
C9H7N ISO-QUINOLINE BENZO[C]PYRIDINE 2-BENZAZINE SIGMA=1 IAIBIC=160900.4 E-117
NU=3089,3060,3055(2),3025,3008,2990,1627,1587,1552,1497,1460,1432,1381,1377,
1315,1273,1255,1179,1140,1118,1095,1034,1013,985,970,959,942,930,831,823,800,
778,765,740,637,610,522,504,479,460,375,354,180,169. HF298=204.61+/-1.33 kJ
C9H7N ISOQUINOLI T 5/99C 9.H 7.N 1. 0.G 200.000 6000.000 B 129.15862 1
1.85146411E+01 2.79810705E-02-1.02625548E-05 1.68026025E-09-1.01589164E-13 2
1.56389099E+04-7.71926472E+01-8.22485356E-01 4.62854760E-02 6.07470671E-05 3
-1.24938487E-07 5.65402573E-11 2.24802772E+04 3.06200613E+01 2.46087863E+04 4
95-13-6
C9H8 INDENE SIGMA=1 IA=21.885 IB=52.67 IC=74.043 NU=3044,3022,3019,3007,
2996,2989,2882,2857,1627,1610,1580,1462,1452,1428,1347,1302,1233,1211,1174,1142,
1135,1100,1095,1054,999,992,974,954,937,910,874,832,802,776,724,706,697,576,544,
516,420,385.5,368.6,205.1,189.9 HF298=39.23 kcal REF=C. MELIUS DATABASE
BAC/MP26 #206 AA0J Max Lst Sq Error Cp @ 200 K ***1.01%***
C9H8 INDENE T 9/96C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1
1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2
1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3
-1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4
766-47-2
C9H8 o-Ethynyl-Toluene o-HCC-C6H4-CH3 SIGMA=1 STATWT=1 IA=29.1906 IB=56.6689
3180,3131,3102,3049,2220,1659,1634,1532.5,1520,1509.5,1485.5,1446,1341,1313,
1246,1215,1196,1137,1076(2),1019,986,948,884.5,832.5,776,735.5(2),629,591,586,
551,546,470,459,386,341,218,147,133 REF=Burcat B3LYP/6-31G(d) HF298=66.94+/-4.
kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 1300 K 0.53%.
C9H8 o-Me-C6H4CCH T12/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1
1.70439494E+01 2.79118111E-02-1.00164088E-05 1.61635037E-09-9.67482272E-14 2
2.57719338E+04-6.49557513E+01 5.70662886E-01 5.86837586E-02-2.83643892E-06 3
-4.32796557E-08 2.33206270E-11 3.10064497E+04 2.35867396E+01 3.36853236E+04 4
776-82-5
C9H8 m-Ethynyl-Toluene m-HCC-C6H4-CH3 SIGMA=1 STATWT=1 IA=25.4940 IB=70.6829
IC=95.6560 Ir(CH3)=0.5214 ROSYM=3 V(3)=120. cm-1 Nu=3495,3217,3198(2),3178,
3128,3097,3045,2225,1661,1635,1538,1522,1515,1461.5,1442,1359,1326,1277,1206,
1186,1127,1076,1028.5,1015,979,925(2),900,804,727,708,625,602,554,546,529.5,472,
457,383,334,213,142(2) REF=Burcat B3LYP/6-31G(d) HF298=65.80+/-4. kcal
REF=Green RMG 2013. Max Lst Sq Error Cp @ 1300 K 0.54%.
C9H8 m-MeC6H4-CCH T12/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1
1.66949229E+01 2.82656379E-02-1.01539901E-05 1.63971759E-09-9.81960257E-14 2
2.52271970E+04-6.33137449E+01 9.55204593E-01 5.12503849E-02 1.86276561E-05 3
-6.66585750E-08 3.21734217E-11 3.05009094E+04 2.27350007E+01 3.31116566E+04 4
776-97-2
C9H8 p-Ethynyl-Toluene p-HCC-C6H4-CH3 SIGMA=2 STATWT=1 IA=15.3501 IB=84.6767
IC=99.4775 Ir(CH3)=0.5214 ROSYM=3 V(3)=4.876 cm-1 Nu=3391,3033,3029,3017,
3015,2945,2899,2888,2327,1798,1745,1646,1520,1477,1389,1378,1368,1292,1242,
1225.5,1162,1136,1068,1052,1041,996,990,966,878,863,842,826,758,694,645,
565.5(2),440.5,428,413,378,372,257,176 HF298=65.94 kcal REF=MOPAC 2000 PM3
Kax Lst Sq Error Cp @ 200 & 1300 K 0.60%.
C9H8 p-EthynylTo T10/13C 9.H 8. 0. 0.G 200.000 6000.000 C 116.15982 1
1.59046744E+01 2.95077360E-02-1.07237339E-05 1.74485543E-09-1.05032043E-13 2
2.53297602E+04-6.13426608E+01 5.48653960E-02 4.81350766E-02 3.21151112E-05 3
-8.17907953E-08 3.78142420E-11 3.08863418E+04 2.64625763E+01 3.31821069E+04 4
10147-11-2
C9H8 Benzene-1 Propyne C6H5-CH2-CCH DATA Estimated By NIST 94 Extrapolated to
1600-5000 K Using Wilhoit's polynomials. HF298=71.6 kcal Max Lst Sq Error Cp @
700 & 1300 K 0.43%
C9H8 Benzene-1- T11/13C 9.H 8. 0. 0.G 298.150 5000.000 F 116.15982 1
1.97457153E+01 2.19729092E-02-6.01578850E-06 9.38147848E-10-6.17364643E-14 2
2.70700948E+04-7.88104795E+01-2.37126295E+00 7.74094966E-02-5.20994016E-05 3
1.18265441E-08 1.81387117E-12 3.37327631E+04 3.74750453E+01 3.60303133E+04 4
673-32-5
C9H8 Benzene-2-Propyne C6H5-CC-CH3 SIGMA=2 STATWT=1 IA=15.2906 IB=102.3873
IC=117.1539 Ir(CH3)=0.5214 ROSYM=3 V(3)=50. cm-1 One Rotor Only. Nu=3216,
3212,3204,3192,3183,3098,3093,3035,2350,1660,1628,1543,1507(2),1489,1444,1364,
1328,1302,1211,1193,1109,1069,1066,1060,1017,994.3(2),966,926,856,773,717,706,
637,547,520,414,104,395,292,248,96.3,92.4 REF=Burcat B3LYP/6-31G(d)
HF298=268.2+/-2.2 kJ REF=Davis, Allinger Rogers JOC 50,(1985),3601 Max Lst Sq
Error Cp @ 200 & 6000 K 0.58%
C9H8 Benzene-2- T11/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1
1.59744195E+01 2.90742571E-02-1.04822351E-05 1.69667569E-09-1.01767422E-13 2
2.44853169E+04-5.89975766E+01 2.75944439E+00 3.36837905E-02 6.22694652E-05 3
-1.10469793E-07 4.79184428E-11 2.95825337E+04 1.66866245E+01 3.22568618E+04 4
N/A
C9H9 Indanyl Radical (on CyPropene central atom) SIGMA=2 STATWT=2 IA=23.4761
IB=54.4672 IC=76.9154 Nu=3228,3205,3191,3179,3174,2875(2),2972,2968,1667,
1643.5,1530,1508,1494,1489,1377,1363,1338,1319,1240,1235.5,1190.5,1187,1143,
1138,1116,1056,1040,981,959,933,927,921,875,844,818,757.5,713,594,535,509,431,
381,350,240.5,183,145 HF298=59.552+/-2. kcal REF=Burcat G3B3 {HF298=204.8
+/-8.4 kJ REF=Luo Handbook of Chem Bonding CRC 2007 Indane-1} Max Lst Sq
Error Cp @ 200 K 0.91%.
C9H9 Indanyl Rad T10/13C 9.H 9. 0. 0.G 200.000 6000.000 B 117.16776 1
1.68708224E+01 3.16446516E-02-1.14672062E-05 1.86251081E-09-1.11984493E-13 2
2.14224056E+04-6.84678470E+01 1.27199440E+00 3.13143402E-02 9.58910483E-05 3
-1.56969541E-07 6.72909519E-11 2.76277300E+04 2.20295064E+01 2.99675589E+04 4
496-11-7
C9H10 Indane SIGMA=1 STATWT=1 IA=23.7802 IB=56.2877 IC=77.8974 Nu=3204,
3191,3179,3174,3113,3084(2),3058,3021.7(2),1665.5,1643,1532(2),1512(2),1505.5,
1377,1359,1347,1319,1305,1256,1235,1211,1191,1186,1160.5,1109,1074,1055,1015,
981,937,922,914,878,872,843,770,755,721,626,593,524,512,430,379,260,186,146
REF=Burcat B3LYP/6-31G(d) HF298=60.9+/-2.1 kJ REF=Roux et al JPCRD 37,(2008),
1855 Max Lst Sq Error Cp @ 200 K 1.%
C9H10 INDANE T 9/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1
1.59850273E+01 3.50555544E-02-1.26816673E-05 2.05738098E-09-1.23600182E-13 2
-1.23526726E+03-6.58488672E+01 1.63115517E+00 2.19743891E-02 1.27830734E-04 3
-1.90625421E-07 7.94818386E-11 5.07133339E+03 2.04553750E+01 7.32454468E+03 4
98-83-9
C9H10 ALFA-METHYLSTYRENE (BENZENE, 1-METHYLETHENYL-) SIGMA=1 STATWT=1
IA=23.4399 IB=70.2604 IC=90.7132 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. Cm-1
Ir(C6H5-)=10.50126 ROSYM=2 V(3)=1539 cm-1 Nu=3248,3214,3209,3201,3189,
3175(2),3132,3092,3042,1709.5,1662,1634,1547,1529,1512.5,1494,1466,1440,1370.5,
1347.5,1320.5,1222,1194,1147,1120.5,1085,1059,1035,1017,995,968,948,929.5,921,
858,799,749,723,699,635,564,536,491,418,391,358,237,208 REF=Burcat B3LYP/6-
31G(d) HF298=27.0 kcal REF=Rossini et al Thermo. Prop Hydrocarb Carnegie Press
1953 also STULL WESTRUM & SINKE & NIST 1994 {HF298=118.3+/-1.4 kJ
REF=Guthrie Can J Chem 56,(1978),962} Max Lst Sq Error Cp @ 200 K 0.77%
C9H10 Methyl styreT12/11C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1
1.75825294E+01 3.20546615E-02-1.15427053E-05 1.86671961E-09-1.11898527E-13 2
4.90133012E+03-6.91397157E+01 2.41269866E+00 3.23976571E-02 9.11363418E-05 3
-1.51062188E-07 6.49647975E-11 1.08902019E+04 1.86743725E+01 1.35868500E+04 4
300-57-2
C9H10 2-Propenyl Benzene C6H5-CH2-CH=CH2 SIGMA=1 STATWT=2 IA=19.8995
IB=86.4597 IC=101.6715 Ir(CH2=CH-)=3.28588 ROSYM=2 V(3)=700. cm-1
Ir(C6H5)=7.166 ROSYM=2 V(3)=525. cm-1 Nu=3235,3208,3197,3189,3180,3173,3158,
3149,3061.5,3026,1728.5,1664.5,1644,1546,1508,1499,1472,1376,1363,1339,1323,
1248,1221,1214,1192,1137,1109,1059,1037,1018.5,995,967.5,952,940,934,914,862,
835,758,716,669,636,538.5,498,418,400,330,275,147 REF=Burcat B3LYP/6-31G(d)
HF298=32.6 kcal REF=NIST 94 {HF298=37.0+/-2. kcal REF=Chickos Liebman et al
JCO 46,(1981),4294} Max Lst Sq Error Cp @ 200 K 0.71%.
C9H10 PropenylBenzT10/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1
1.66464102E+01 3.32313398E-02-1.20397212E-05 1.94989704E-09-1.16896395E-13 2
8.02178295E+03-6.23533894E+01 3.44794580E+00 2.66742382E-02 9.83835920E-05 3
-1.53454700E-07 6.46199530E-11 1.35948063E+04 1.57811372E+01 1.64048633E+04 4
611-15-4
C9H10 1-Ethynyl-2-Methyl Benzene (2-Methyl-Styrene) SIGMA=1 STATWT=1
IA=33.5947 IB=54.7866 IC=87.1211 Ir(CH3)=0.5214 ROSYM=3 V(3)=~700. cm-1
Nu=3245,3207,3196,3184,3173,3168,3158,3126,3091.5,3036,1705,1658.5,1625,1530,
1512.5,1500,1485.5,1462,1429,1356,1334,1319,1249,1211,1191.5.1127,1089,1063,
1047,1034,1012,987,952,933,884.5,832,793,750(2),663,601,528,497,480,435,344.5,
257,225,161.5,153 REF=Burcat B3LYP/6-31G(d,p) {HF298=66.4 kcal REF=NIST 94
{HF298=66.94 kcal REF=Green RMG 2013; HF298=65.0 kcal REF=Liebmann 1988}
C9H10 2-MeStyrene T11/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1
1.70142685E+01 3.33123226E-02-1.19644494E-05 1.93164844E-09-1.15655512E-13 2
2.49641437E+04-6.68703478E+01 2.37082224E+00 3.86312672E-02 6.77432382E-05 3
-1.21070857E-07 5.25036636E-11 3.06056509E+04 1.69562120E+01 3.34135866E+04 4
837-49-4
C9H10 Phenyl-Cyclopropane C6H5-C3H5 SIGMA=2 STATWT=1 IA=19.7951 IB=76.5517
IC=89.7008 Ir(cyC3H5)=~5.5 ROSYM=2 V(3)=980. cm-1 Nu=3233,3219,3208,3195,
3188,3176,3173,3159,3147,3144,1667,1641,1551,1535,1501,1497,1425,1371,1344,1261,
1219,1215,1210,1193,1139,1117,1082,1076,1067,1057,1016,990,963,939,929,899,855,
828,806,769,746,712,635,545,540,418,378,341,191,154,(60.9 int rot) REF=Burcat
B3LYP/6-31G(d) HF298=150.7+/-1. kJ REF=Fuchs Hallman Perlman Can J Chem 60,
(1982),1832 {HF298=150.4+/-08 kJ REF=Kozina et al Dokl Acad Nauk SSSR 138,
(1961),843} Max Lst Sq Error Cp @ 200 K ***1.05%*** @ 6000 K 0.58%.
C9H10 Phenyl-Cyc T12/14C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1
1.72201524E+01 3.31662575E-02-1.19872130E-05 1.94128903E-09-1.16426944E-13 2
9.40273095E+03-6.96977312E+01 1.30468883E+00 3.11643882E-02 1.06389572E-04 3
-1.73380620E-07 7.47460301E-11 1.57181867E+04 2.27808951E+01 1.81249406E+04 4
93-89-0
C9H10O2 Ethyl Benzoate C6H5-C(O)OC2H5 SIGMA=1 STATWT=1 IA=30.4536
ROSYM=1 IB=5.631 ROSYM=1 V(3)=700. cm-1 Ir(C6H5)=7.166 ROSYM=2 V(3)=1200.
Nu=3233,3227,3208,3198,3186,3141,3132,3112,3074,3061,1797,1662,1642,1547,1541,
1527,1517,1498,1452,1416,1367,1351,1307,1304,1207,1193.5(2),1153,1144,1109,1058,
1047,1020,1009,985,956,902,869,865,821,810,722,699,690,633,499,456,417,393,
329.5,269,267,191.5,113.4 REF=Burcat B3LYP/6-31G(d) HF298=-306.57+/-0.97 kJ
REF=Steele et al JCEngData 47(4),(2007),667 HF298(solid)=-365.23+/-0.94 kJ Max
Lst Sq Error @ 200 & 6000 K 0.59%.
C9H10O2 EtBenzoateT 1/15C 9.H 10.O 2. 0.G 200.000 6000.000 B 150.17450 1
2.03776136E+01 3.50166889E-02-1.27897997E-05 2.08478563E-09-1.25571111E-13 2
-4.66857080E+04-7.90316976E+01 4.91598830E+00 3.28996736E-02 9.69564416E-05 3
-1.56635946E-07 6.64275600E-11-4.03780987E+04 1.12859488E+01-3.68716858E+04 4
63-91-2
C9H11NO2 PhenylAlanin (amino acid) SIGMA=1 STATWT=1 IA=34.0136 IB=184.2375
IC=203.8331 Ir(OH)=0.1390 ROSYM=1 V(3)=272. cm-1 Ir(NH2)=0.2827 ROSYM=2
V(3)=700. cm-1 Ir(-COOH)=4.4058 ROSYM=1 V(3)=1000. cm-1 Ir(C6H5)=7.166
ROSYM=2 V(3)=1100. cm-1 REF=Burcat B3LYP/6-31G(d) NU=3586,3493,3449,3204,
3196,3183,3173,3157,3107,3050,3036,1856,1658,1643,1621,1527,1483,1478,1432,1400,
1363,1355,1343,1283,1237,1220,1213,1208,1183,1169,1114,1086,1054,1030,1014,1000,
968,938,927,904,876,864,851,795,768,748,726,632,619,564,531,487,443,419,381,337,
336,284,208,[110,90,60,46.3 intern rot] HF298=-76.9+/-1. kcal REF=Karton &
Martin Theor Chem Acc 133,(2014),1483 Max Lst Sq Error Cp @ 200 K 0.61%.
C9H11NO2 PhenylA T 2/15C 9.H 11.N 1.O 2.G 200.000 6000.000 B 165.18918 1
2.32390184E+01 3.69684146E-02-1.33772046E-05 2.16649784E-09-1.29904871E-13 2
-4.96335166E+04-9.53717305E+01 5.62794843E-01 6.68684299E-02 4.26741738E-05 3
-1.16347319E-07 5.51087423E-11-4.20103686E+04 2.90393119E+01-3.86973616E+04 4
20685-34-1
C9H12 TETRAVINYLMETHANE C(CH=CH2)4 SIGMA=12 IA=44.8365353 IB=57.16084
IC=66.20476 (IR=3.285879 ROSYM=2 V(2)=700. cm-1)x4 Nu=3146(2),3145(2),3133,
3120,3128,3127,3038,3037,3034,3032,1863,1858,1854,1844,1357,1353,1345,1324,1298,
1282,1273,1229,1203,1187,1153,1044,1036,1033,1029,1023,997,977,951,938,931,922,
920,784,688,662,656,622,538,505,439,408,329,296,270,257,191 REF=PM3
HF298=59.9 kcal REF=NIST 94 est. Max Lst Sq Error Cp @ 6000 K 0.53%
C9H12 C(CH=CH2)4 T08/02C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1
1.88286650E+01 3.55743637E-02-1.27780689E-05 2.04613458E-09-1.21481701E-13 2
2.14164881E+04-7.08074676E+01 3.71153693E+00 5.90790308E-02 1.07786196E-05 3
-5.99861274E-08 2.99665527E-11 2.64195117E+04 1.14903545E+01 3.01426783E+04 4
108-67-8
C9H12 1-3-5-Tri-Methyl-Benzene, also Mesitylene DATA 200-1500 K from Dreager
J. Chem. Thermo. 17, (1985), 263-275. Extrapolated to 5000 K using Wilhoit's
polynomials. HF298=-3.84 kcal REF=Stull,Westroom & Sinke 1969. {HF298=-3.8+/-.3
kcal REF=Pedley & Rylance 1977 HF298=-4.1 kcal REF=NIST 94 Max Lst Sq Error
Cp @ 1000 K 0.68%
C9H12 1-3-5-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 C 120.19428 1
1.67073078E+01 3.98877329E-02-1.54373742E-05 2.77050130E-09-1.87953017E-13 2
-1.09906566E+04-6.54478472E+01 3.70645582E+00 3.04050008E-02 9.36818016E-05 3
-1.42836230E-07 5.85223220E-11-4.96186950E+03 1.31400088E+01-1.93235200E+03 4
95-63-6
C9H12 1-2-4-Tri-Methyl-Benzene, DATA 200-1500 K from Dreager J. Chem. Thermo.
17, (1985), 263-275. Extrapolated to 5000 K using Wilhoit's polynomials.
HF298=-3.33 kcal REF=NIST Webbook 2000. Max Lst sq Error Cp @ 1000 K 0.66%
C9H12 1-2-4-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 C 120.19428 1
1.71329238E+01 3.94083582E-02-1.52208685E-05 2.72757795E-09-1.84838202E-13 2
-1.07469624E+04-6.62588105E+01 5.36104527E+00 2.74614342E-02 9.27107834E-05 3
-1.37606888E-07 5.56796764E-11-5.06812567E+03 5.85157015E+00-1.67571150E+03 4
103-65-1
C9H12 Propylbenzene C6H5-C3H7 SIGMA=1 STATWT=1 IA=19.2182 IB=99.0326
IC=110.6591 Ir(CH3)=0.52574 ROSYM=3 V(3)=340 cm-1 Ir(C2H5)=5.631 ROSYM=1
V3=~700. cm-1 Ir(C3H7)=~7. ROSYM=2 V(3)=950. cm-1 Nu=3204,3191,3182,3169,
3168,3112,3107,3080,3060,3040,3036,3028,1663,1640,1540,1524,1512,1508,1499.5
1495,1425,1394,1364,1360,1328.5,1321,1256,1231,1208,1186,1131,1114,1076,1057,
1045,1017,995.5,969,928,898,882,860,826,764,750,716.5,636,598,509,417,348,310,
280,235 REF=Burcat B3LYP/6-31G(d) HF298=7.82+/-0.84 kJ REF=Prosen Jhonson
Rossini J Res NBS 36,(1946),455} Max Lst Sq Error Cp @ 200 K 0.73%.
C9H12 Propyl-Ben T11/13C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1
1.66449787E+01 3.81057538E-02-1.38394219E-05 2.24729217E-09-1.34996691E-13 2
-7.78363103E+03-6.20210653E+01 4.67488498E+00 1.98939896E-02 1.25510547E-04 3
-1.81784442E-07 7.47286259E-11-2.12243596E+03 1.18301983E+01 9.40524457E+02 4
98-82-8
C9H12 Isopropyl-Benzene (Cumene) C6H5-CH(CH3)2 SIGMA=2 STATWT=1 IA=25.0995
IB=78.2506 IC=85.0767 [Ir(CH3)=0.52574 ROSYM=3 V(3)=~650. cm-1]x2
Ir(-CH(CH3)2)=~6.5 ROSYM=2. V(3)=~1450. cm-1 Nu=3204,3192,3184,3173,3169,
3119(2),3111.5,3105,3042,3037,3030,1661.5,1640,1541,1521,1516,1504,1501.5,1495,
1432,1411.5,1390,1361.5,1350,1319,1237,1210,1187,1177,1127,1113,1076,1053,1016,
996,971,965,934,923,900,859,779,752,716,635,567,550,463.5,417,319,306,265,232
REF=Burcat B3LYP/6-31G(d,p) HF298=3.9+/-1.1 kJ REF=Prosen Johnson Rossini JRes
NBS 36,(1946),455 HF298(liq)=-41.2+/-1.1 kJ REF=Prosen Johnson Rossini ibid.
Max Lst Sq Erroe Cp @ 200 K 0.
C9H12 IsoPropBenz T11/13C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1
1.74504411E+01 3.72761329E-02-1.34434367E-05 2.17471023E-09-1.30341032E-13 2
-8.43040977E+03-6.95112803E+01 3.90268728E+00 2.93958318E-02 1.02606924E-04 3
-1.59371420E-07 6.67934836E-11-2.62419129E+03 1.10461622E+01 4.69059512E+02 4
3452-09-3
C9H16 1-Nonyne CH3(CH2)6CCH SIGMA=1 STATWT=1 IA=12.9192 IB=199.5916
V(3)=700. cm-1 Ir(C3H7)=7.0 ROSYM=1 V(3)=720. cm-1 Ir(COOH)=4.4058 ROSYM=1
V(3)=1200. cm-1 Nu=3495,3111,3107,3093,3071,3066,3052,3047(2),3044,3041,3029,
3025,3019(2),3013,2240,1541,1538,1527(2),1522,1514(2),1505,1441,1425,1420,1403,
1365,1355,1342,1338,1332,1304,1283,1262,1212,1153,1145,1092,1056,1052,1038,1028,
992.5,946,932,855.3(2),779,750,736,611,597,557,477,379,358,294,267,248,216,136,
122,(105,72,64,38 internal rotation) REF=Burcat B3LYP/6-31G(d) HF298=63.+/-1.
kJ REF=Steele et al. J Chem Eng Data 47(4),(2002),701 exper Max Lst Sq Error
Cp @ 6000 K 0.62%.
C9H16 1-Nonyne T12/14C 9.H 16. 0. 0.G 200.000 6000.000 B 124.22334 1
1.77518293E+01 4.70503615E-02-1.70156651E-05 2.75207660E-09-1.64784560E-13 2
-1.77530132E+03-6.17903317E+01 8.41050412E+00 2.09026811E-02 1.26700672E-04 3
-1.76374786E-07 7.07347464E-11 3.33622780E+03-9.89159841E-01 7.57711519E+03 4
N/A
C9H17 1-NONENENE-4/5-YL Estimated using NIST-94. EXTRAPOLATED from 1600 K
USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.38% HF298=88.4 KJ
C9H17 1-nonenyl-4 T 3/00C 9.H 17. 0. 0.G 298.150 5000.000 D 125.23398 1
2.10867922E+01 4.61782938E-02-1.72507130E-05 3.02355150E-09-2.01567606E-13 2
3.27938951E+01-7.58751351E+01 4.36832491E+00 5.77776115E-02 4.89429265E-05 3
-1.04595584E-07 4.61873643E-11 6.51405343E+03 1.91916207E+01 1.06320156E+04 4
124-11-8
C9H18 1-NONENE Estimated using NIST-94. EXTRAPOLATED from 1600 K
USING WILHOIT'S POLYNOMIALS. HF298=-103.3 kJ MAX LST SQ ERROR CP @ 1500 K 0.36%
C9H18 1-nonene T 3/00C 9.H 18. 0. 0.G 298.150 5000.000 D 126.24192 1
2.18154890E+01 4.80370115E-02-1.79392300E-05 3.14265715E-09-2.09387787E-13 2
-6.30911726E+04-8.29167013E+01 2.62429422E+00 7.18302704E-02 1.92494510E-05 3
-7.29310566E-08 3.39150762E-11-5.59992986E+04 2.40905648E+01-5.19822816E+04 4
112-05-0
C9H18O2 Pelargic (cis-n-Nonanoic) acid C8H17C(O)OH IA=60.5057 IB=211.1732
IC=253.6810 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(OH)=0.13901 ROSYM=1
V(3)=280 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=1200. cm-1 estim Ir(C2H5)=5.6308
ROSYM=1 V(3)=2100 cm-1 estim Nu=3753,3129,3111,3106,3100,3073,3066,3060,3054,
3051,3048,3041,3037,3025,3021,3018,3015,3010,1847,1526,1522,1514(2),1505(2),
1501,1494,1489,1427,1417,1408,1394,1388,1384,1362,1343,1337,1332,1316,1303,1284,
1263,1232,1226,1195,1138,1111,1098,1075,1059,1042,1037,997,965,927,907,877,857,
809,785,748,743,727,624,588,475,434,396,357,316,256,246,125.2,116.2,107.4,75.23,
51.3 REF=Burcat B3LYP/6-31G(d) HF298=-137.1+/-3 kcal REF=Osmont et al IJCK
39,(2007),491 {HF298=-575.6+/-1. kJ REF=Adriaanse et al Rec Trav Chim Pays-Bas
84,(1965),393 HF298=-579.5+/-1 kJ REF=Lebedeva Russ JPC 38,(1964),1435;
HF298=-577.7 kJ REF=NIST 94} HF298(liq)=-658.0+/-0.9 kJ REF=Adriaanse et al
Rec Trav Chim Pays-Bas 84,(1965),393 Max Lst Sq Error Cp @ 200 K 0.66%
C9H18O2 Nonanoic T 7/09C 9.H 18.O 2. 0.G 200.000 6000.000 B 158.23802 1
2.23619102E+01 5.39675519E-02-1.95044996E-05 3.15611076E-09-1.89116384E-13 2
-8.08047541E+04-8.71865275E+01 1.09574829E+01 3.29728203E-03 2.21445612E-04 3
-2.92211473E-07 1.16303054E-10-7.38384336E+04-8.87950160E+00-6.89910049E+04 4
17088-37-8
C9H18O6 TriAcetoneTriPeroxide (TATP) CyclonanoRing; 33,66,99-hexamethyl-1,4,7-
cyclonanotriperoxane SIGMA=6 STATWT=1 IA=127.0692 IB=130.3637 IC=200.50556
[Ir(CH3)=0.5249 ROSYM=3 V(3)=760. cm-1]x6 REF=MOPAC 2000 PM3 NU=3008(5),
3001(7),2947(6),1460(3),1447,1438(8),1377(3),1369(2),1363,1274(2),1234,1204(2),
1180(3),1140(3),946(2),938(2),885(2),863,843,784(4),615,574(2),554(2),549(2),
467(2),438(3),401(3),369(2),329(2),301(2),243(7) REF=IR from Jubert et al
J. Raman Spectro. 30,(1999),45 HF298=-94.52+/-5.3 kcal HF0=-79.23 kcal
REF=MOPAC 2000 PM3 {HF298=-115.92 kcal REF=THERGAS no cyclonanoring correcti.}
C9H18O6 TATP A07/05C 9.H 18.O 6. 0.G 200.000 6000.000 D 222.23562 1
3.51589772E+01 5.25727977E-02-1.89375944E-05 3.06266814E-09-1.83566557E-13 2
-6.29813917E+04-1.61393100E+02-1.19327224E+00 1.68949753E-01-1.71505444E-04 3
1.01467377E-07-2.60451321E-11-5.33905344E+04 2.32901330E+01-4.75640393E+04 4
32757-65-6
N-C9H19 N-NONYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K
USING WILHOIT'S POLYNOMIALS. HF298=-23.2 kJ REF=NIST 94. {HF298=-37.03 kJ
HF0=+10.23 kJ REF=TRC 10/83; HF298=-24.72 kJ REF=Greene RMG 2013} MAX LST
SQ ERROR Cp @ 400 K 0.71%.
C9H19 n-nonyl-1 T 3/16C 9.H 19. 0. 0.G 200.000 6000.000 C 127.24716 1
2.10144074E+01 5.18614087E-02-1.89951881E-05 3.11573120E-09-1.88328053E-13 2
-1.34174796E+04-7.60089150E+01 1.33309005E+01-2.35842565E-03 2.15713154E-04 3
-2.81625432E-07 1.11747834E-10-8.06211115E+03-1.91377854E+01-2.79030274E+03 4
111-84-2
C9H20 liq Nonane REF=I.Barin 1987 HF298liq=-275.475 kJ
C9H20(L) B 1/00C 9.H 20. 0. 0.L 298.150 423.430 C 128.25780 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.41721095E+01 2.58204426E-04-6.96987194E-07 3
6.20423745E-10 0.00000000E+00-4.33267971E+04-1.47402676E+02-3.31318382E+04 4
111-84-2
N-C9H20 N-NONANE SIGMA=2 STATWT=1 IA=8.9910 IB=244.5782 IC=248.9068
[Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1]x2 [Ir(C2H5)=4.80 ROSYM=1 V(3)=1100
cm-1]x2 Ir(C4H9)=9.3 ROSYM=1 V(3)=270. cm-1 Nu=3110(2),3106(2),3076,3068,
3058,3047,3041(2),3035(2),3030.5(2),3028,3022,3014(2),3010.5(2),1545(2),1538,
1531,1529(2),1524,1518.5(2),1515(2),1441(2),1427(2),1416,1389,1358.5,1355,1350,
1346,1342,1322,1304,1285,1257,1245,1221,1162,1118,1077,1074,1067,1056,1041,1028,
1001,993,919,907,902,846,788,753,740.5(2),497,456,396,291,246.5(2),240,166,
160.2(2) REF=Burcat B3LYP/6-31G(d) HF298=-228.3 kJ REF=Good JCP 60,(1974),
3144 {HF298=-54.71 kcal Scott Bur of Mines Bull 666 1974} HF298(liq)=-274+/-1
kJ REF=Good, J Chem Eng Data 14,(1969),231 Max Lst Sq Error Cp @ 200 K 0.71%.
C9H20 n-Nonane T12/14C 9.H 20. 0. 0.G 200.000 6000.000 B 128.25510 1
1.70759001E+01 5.78286054E-02-2.08777777E-05 3.37461855E-09-2.02015485E-13 2
-3.75571343E+04-6.13872337E+01 1.32780866E+01-2.28957001E-02 2.65866920E-04 3
-3.23971613E-07 1.24921637E-10-3.21669067E+04-1.99664136E+01-2.74580222E+04 4
143-08-8
C9H20O 1-Nonanol C9H19OH SIGMA=1 STATWT=1 IA=9.448 IB=337.9796 IC=342.7587
Ir(OH)=0.1397 ROSYM=1 V(3)=300. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1
Ir(-CH2OH)=3.9407 ROSYM=1 V(3)=320. cm-1 Ir(C2H5)=4.80 ROSYM=1 V(3)=1100.
Nu=3751,3110,3106,3089,3075,3064,3052,3044,3040.5(2),3035,3032,3030,3025,3017,
3015,3011.3(2),2999,2975,1560.5,1546,1541,1534,1528(2),1521,1518,1515(2),1482,
1441,1427.5(2)1414,1383,1357(2),1344(2),1340,1330,1308,1304,1271,1266,1231(2),
1205,1147,1093,1074.2(2),1063(2),1055,1034,1003,994,990,915,904,846,793,759,
742(2),517,482,409,370,287,246.5(2),221,173,161,138,135,114 REF=Burcat B3LYP/
6-31G(d) HF298=-377.+/-9 kJ REF=Webbook 2010 {HF298=-90.5 kcal REF=NIST 94}
C9H20O n-Nonanol T12/14C 9.H 20.O 1. 0.G 200.000 6000.000 144.25450 1
1.89067479E+01 5.94773848E-02-2.13939888E-05 3.44971260E-09-2.06179569E-13 2
-5.62122831E+04-7.02704410E+01 1.39171712E+01-2.11227366E-02 2.72970126E-04 3
-3.35059579E-07 1.29528695E-10-5.03636693E+04-2.19828904E+01-4.53424195E+04 4
115424-14-1
C10 singlet 1A'1 SIGMA=2 STATWT=1 B0=0.010309182 Nu=2198,2165,2077,2012,
1817,1506,1170,979.4,868,807,792,695,615,555.5,447,418,406,288,276.3,204,190,
114,109,43(2) REF=Elke Goos G3B3 HF0=345.01 kcal REF=Karton et al Mol.
Phys 107,(2009),977 This value is probably a cyclo compound stabilized by the
cyclic structure Linear value may be estimated as HF0=398.+/-3 kcal
{HF0=410.74+/-2. kcal REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 1300 K 0.50%.
C10 singlet EG8/09C 10. 0. 0. 0.G 200.000 6000.000 B 120.10700 1
1.73240612E+01 1.08303206E-02-4.10373195E-06 6.85963833E-10-4.20557540E-14 2
1.68991455E+05-5.88951184E+01 3.73936044E+00 6.13318838E-02-8.66858463E-05 3
6.86839411E-08-2.23747811E-11 1.72319797E+05 8.65135288E+00 1.75520002E+05 4
115424-14-1
C10 linear triplet 3sigma-g SIGMA=2 STATWT=3 B0=0.010315683 Nu=2194,2160,
2066,1998,1806,1502,1169,882.4(2),808,725.6(2),570(2),423.5(2),419,285(2),
196.2(2),112.3(2),44.04(2) REF=Elke Goos G3B3 HF0=412.33 kcal REF=Karton et
al Mol. Phys 107,(2009),977 for cyclo comp insignificantly close to linear C10
{HF0=414.945 kcal REF=Elke Goos G3B3 calc} Max Lst Sq Error Cp @ 1300 K 0.50%
C10 linear triple EG8/09C 10. 0. 0. 0.G 200.000 6000.000 B 120.10700 1
1.74688451E+01 1.06944899E-02-4.05332490E-06 6.77655417E-10-4.15513750E-14 2
2.02849245E+05-5.85745377E+01 3.48550397E+00 6.40662120E-02-9.35341883E-05 3
7.56084959E-08-2.48799094E-11 2.06208641E+05 1.06203131E+01 2.09406688E+05 4
1146-65-2
C10D8 NAPHTHALENE-D8 SIGMA=4 IA=32.0228 IB=76.0297 IC=108.0525 NU=2272,2257,
1553,1386,1298,863,835,692,495,785,545,346,875,760,663,410,2302,2275,1604,1330,
1030,929,830,490,800,653,507,177,2286,2258,1545,1258,1050,889,715,328,2289,2258,
1439,1316,1082,880,825,593,791,628,404,163 HF298=118.05 kJ REF=CHEN,
KUDCHADKER AND WILHOIT JPCRD8,(1979),527. MAX LST SQ ERROR CP @ 1300 K 0.67 %.
C10D8 Naphthale T01/10C 10.D 8. 0. 0.G 200.000 6000.000 136.21982 1
2.37840115E+01 2.73530459E-02-1.03680184E-05 1.73355559E-09-1.06305353E-13 2
3.30628508E+03-1.07165777E+02-5.69104980E+00 9.94857392E-02-5.72683504E-05 3
-8.03441375E-09 1.39043640E-11 1.19883022E+04 4.75115283E+01 1.41980706E+04 4
134760-89-7
2048,1275,1046,736,380,624(2),538(2),506(2),451(1),371(1),300(2),194(2),106(2),
40(2) HF298=1450+/-40 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53
C10H T11/07C 10.H 1. 0. 0.G 200.000 6000.000 C 121.11494 1
1.92577195E+01 1.13339379E-02-4.17792095E-06 6.86197110E-10-4.15740497E-14 2
1.67508253E+05-6.60561334E+01 1.12302433E+00 1.01126714E-01-1.87244217E-04 3
1.72295110E-07-6.02422725E-11 1.70906570E+05 1.88014779E+01 1.74393921E+05 4
32597-23-3
C10H2 Decapentayne SIGMA=2 STATWT=1 IB=286. Nu=3321(2),2234,2140,2042,1041,
377,2199,2065,1273,732,624(4),538(2),446(2),294(2),104(2),504(2),362(2),190(2),
39(2) HF298=1120+/-80 kJ REF=Dorofeeva & Gurvich Thermochim. Acta 178,(1991),
C10H2 T11/07C 10.H 2. 0. 0.G 200.000 6000.000 C 122.12288 1
2.01787996E+01 1.29490181E-02-4.70320293E-06 7.65049332E-10-4.60463930E-14 2
1.27450429E+05-7.25519527E+01-1.98080356E-01 1.14321283E-01-2.09917725E-04 3
1.90999806E-07-6.60616665E-11 1.31190452E+05 2.25338627E+01 1.34704270E+05 4
1335-88-2
C10H4Cl4 2,3,6,7-TetraChloroNaphthalene SIGMA=4 STATWT=1 IA=85.8298
IB=419.1085 IC=504.9382 Nu=3221(2),3218(2),1663,1621,1603,1517,1466,1418,1413,
1387,1307,1283,1258,1227,1149,1140,989,966,918,910,871,864,839,741,705,695,664,
661,622,553,527,488,436,428,387,368,309,295.5,272,216,204,193.8,150,138.6,68.5,
55.5 REF=Burcat B3LYP/6-31G(d) HF298=12.0 kcal REF=NIST 94 {HF298=50.1 kJ
REF=Wang, Pillimg et al 2007 G3X/MP2; HF298=54.64 kJ REF=Burcat, Catoire's
method IJCK 39,(2007),481; Energy & Fuels 21,(2007),2027} Max Lst Sq Error
Cp @ 1300 K 0.49%
C10H4Cl4 2,3,6,7 T04/07C 10.H 4.CL 4. 0.G 200.000 6000.000 B 265.94956 1
2.78270081E+01 2.25286031E-02-8.34817441E-06 1.37651044E-09-8.36423332E-14 2
-5.41395215E+03-1.16003852E+02 1.50484640E+00 8.89282436E-02-5.32063270E-05 3
-6.82030204E-09 1.28938440E-11 2.11481269E+03 2.13405342E+01 6.03859999E+03 4
312310-99-9
C10H6 Naphthyne SYMNO = 1 Ia = 25.100753 Ib = 67.174194 Ic = 92.274938
Nu = 3134,3133,3123,3110,3099,3095,1994,1610,1533,1410,1442,1401,1363,1326,
1286,1212,1203,1154,1127,1089,1082,1020,949,916,890,844,842,780,767,734,701,
677,562,544,499,489,407,398,384,359,196,165. REF = Curran Et al JPCRD 29,
(2000),463 Hf(298)= 119.7 kcal/mole REF = Wang & Frenklach J. Phys. Chem. 98,
(1994),11465. Max Lst Sq Error Cp @ 200 K 0.62%
C10H6 Naphtyne T 7/98C 10.H 6. 0. 0.G 200.000 6000.000 B 126.15764 1
1.87728941E+01 2.48768793E-02-9.09940935E-06 1.48730676E-09-8.98228135E-14 2
5.15727443E+04-7.68608875E+01-1.50617131E+00 6.03325879E-02 1.09063952E-05 3
-6.91994009E-08 3.54144371E-11 5.80261788E+04 3.24494940E+01 6.02350349E+04 4
1785-61-1
C10H6 1,3-diethynylBenzene 1,3-C6H4(CCH)2 SIGMA=2 STATWT=1 IA=31.252
IB=92.9373 IC=124.1894 Nu=115,126,162,186,368,388,465,469,500,505,561,572,576,
629.5(2),646,702,718,812,916,921,925,983,1014,1122,1175,1205,1273,1313.5,1355,
1446,1525,1623,1649,2227.6(2),3197,3216,3223,3228,3494.3(2) HF298=131.96+/-2.
kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 1300 K 0.47%.
C10H6 1,3 diethy T10/15C 10.H 6. 0. 0.G 200.000 6000.000 B 126.15464 1
1.94890277E+01 2.35101034E-02-8.43787249E-06 1.36207463E-09-8.15578305E-14 2
5.80245053E+04-7.66298995E+01-1.92263481E+00 8.57578670E-02-7.03095425E-05 3
2.10427011E-08 1.27338464E-12 6.37450309E+04 3.30657524E+01 6.64044712E+04 4
10237-50-0 [F&W notation A2-2]

C10H7 beta- Naphtyl radical STATWT = 2 Ia = 25.3426871 Ib = 68.4922226
Ic = 93.8348672 Nu=3129,3119,3117,3107,3106,3094,3093,2623,1599,1548,1487,
1446,1418,1384,1350,1339,1234,1218,1167,1146,1139,1106,1028,1017,949,925,913,
898,857,830,775,760,753,742,705,609,588,508,490,489,444,386,347,181,166.
REF = Curran Et al JPCRD 29,(2000),463 Hf298=94.7 kcal/mole REF = Wang &
Frenklach J. Phys. Chem. 98,(1994),11465. {HF298=95.7+/-1.4 kcal REF=Reed & Kass
J. Mass Spectrom. 35,(2000),534 calcd. by Luo CRC BDE 2005; HF298=92.61 kcal
REF Ervin et al JPC A 105,(2001),10822} Max Lst Sq Error Cp @ 200 K 0.81%.
C10H7 Naphtyl rad T 7/98C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16558 1
1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2
3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3
-9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4
862559-22-6 or 182180-78-5
C10H7 1-phenyl-2-buta-1-ene-3-yne. C6H4*CH=CH-CCH SIGMA=1 STATWT=2 IA=15.7115
IB=138.4481 IC=154.1596 Ir=5.111853 ROSYM=1 V(3)=1003.8 estim Nu=3495,3210,
3198,3185,3183,3173,3157,2214,1683,1642,1587,1490,1464,1355,1340,1329,1264,1234,
1186,1131,1053,1036,999,987,977,936,881,865,848,750,693,631,628,618,565,542,496,
447,414,374,247,225.2,112,96.66 REF=Burcat B3LYP/6-31G(d) HF298=150.72 kcal
REF=Thergas Max Lst Sq Error Cp @ 6000 K 0.51%.
C10H7 C6H4*-CH=C T05/06C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1
1.94396980E+01 2.60076253E-02-9.44467622E-06 1.53367197E-09-9.21378427E-14 2
6.71739526E+04-7.38565069E+01 3.17609638E-01 6.44699051E-02-6.75477502E-06 3
-4.74898376E-08 2.69012791E-11 7.30254613E+04 2.80197850E+01 7.58448159E+04 4
N/A
C10H7 phenyl-buta-1-ene-3-yne-4-yl C6H5-CH=CH-CC* SIGMA=1 STATWT=2
IA=16.3828 IB=133.1968 IC=149.7794 Ir=4.664397 ROSYM=1 V(3)=1003.8 cm-1 est
Nu=3221,3215,3206,3197,3192,3188,3139,2005,1644,1620,1551,1534,1487,1375,1370,
1329,1301,1245,1213,1196,1118,1071,1051,1011,1006,975,957,932,895,864,847,771,
692,632,627,493,473,409,377,265,226,164.4,106.3,87.4 HF298=164.32 kcal
REF=THERGAS {HF298=151.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.55%
C10H7 C6H5CH=CHCH=T04/06C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1
1.87722785E+01 2.68147298E-02-9.77387577E-06 1.59055724E-09-9.56887918E-14 2
7.41004379E+04-6.98900175E+01 3.37534999E+00 3.95365645E-02 5.24159566E-05 3
-1.05168524E-07 4.71486540E-11 7.96474067E+04 1.64267207E+01 8.26885625E+04 4
182180-76-3
C10H7 4-Ethenyl Phenyl-1-Vinyl Radical C6H4(C2H)C2H2* STATWT=2 Ia=36.8851
Ib=66.0711 Ic=102.9562 Ir(-CH=CH*)=2.73405 ROSYM=1 V(3)=1539. cm-1
Nu=3495,3259,3217,3206,3194,3181,3041,2210,1669,1652,1611,1528,1483,1351.5,
1320,1275,1231,1225,1197,1136,1073,986,952,919,898,848,804,774.5,769,722,648,
622,604,586,557,542.5,502,460,401,386,230,205.5,151.4,149 REF=Burcat G3B3
HF298=147.5 kcal/mole REF = Colomina et al, J. Chem. Thermo. 14,(1982),779.
C6H4(C2H)CH=CH* T05/12C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1
2.04426792E+01 2.50129660E-02-9.00495184E-06 1.45290488E-09-8.69170633E-14 2
6.52816584E+04-8.03889135E+01-9.54203636E-01 7.55438041E-02-2.99790148E-05 3
-2.70174891E-08 2.02235846E-11 7.14599747E+04 3.17842162E+01 7.42244582E+04 4
76279-71-5
C10H7I 1-IodoNaphthalene REF=NIST 94 Extrapolated 1000-5000 K using Wilhoit'S
polynomials. HF298=234.+/-8.8 kJ REF=Smith Acta Chem Scand 10,(1956),884
Recalculated by Cox ^ Pilcher 1970 {HF298=55.2 kcal REF=NIST 94
HF298(liq)=162+/-6,3 kJ REF=Smith, ibid} Max Lst Sq Error Cp @ 1600 K 0.17%.
C10H7I 1-Iodona T07/06C 10.H 7.I 1. 0.G 298.150 5000.000 F 254.06705 1
1.89060600E+01 3.27871081E-02-1.33178060E-05 2.46736780E-09-1.71269203E-13 2
1.91551449E+04-7.40257601E+01 4.93334468E+00 3.80082546E-02 6.07219596E-05 3
-1.12550445E-07 4.95583466E-11 2.46458951E+04 6.16017564E+00 2.81435707E+04 4
33490-95-8
C10H7O Naphtoxy radical STATWT = 2 Ia = 42.113955 Ib = 75.532463
Ic = 117.64642 NU=3134,3132,3124,3114,3110,3099,3098,1598,1555,1545,1511,1479,
1431,1419,1366,1353,1275,1234,1210,1151,1134,1116,1068,1044,1019,964,942,933,
866,865,855,787,767,747,706,701,639,563,524,516,458,453,445,401,279,225,167,120.
REF = Curran et al, JPCRD 29,(2000),463 HF298= 27.6 kcal REF = NIST 1994
1-C10H7O* Radical T 7/98C 10.H 7.O 1. 0.G 200.000 6000.000 143.16498 1
2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2
4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3
-9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4
275-51-4
C10H8 AZULENE SIGMA=1 STATWT=1 A=0.095 B=0.042 C=0.029 NU=3244,3218,3188,
3159,3150,1650,1598,1507,1437,1314,1254,1092,969,916,831,682,413,997,883,798,
732,432,167,1007,981,937,787,747,611,575,324,172,3235,3180,3151,1661,1552,1505,
1445,1347,1334,1254,1198,1072,1041,750,499,337 REF=CCCBDB.NIST.gov 6/2013
G3B3/6-31G* HF298=308. kJ REF=Roth et al Angew Chem 95,(1983),1011
{HF298=66.9 kcal REF=STULL WESTRUM & SINKE 1969} MAX LST SQ ERROR Cp @ 6000 K
0.56 %.
C10H8 AZULENE T 6/13C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1
1.81549494E+01 3.04768832E-02-1.10453967E-05 1.79445523E-09-1.07921262E-13 2
2.80873231E+04-7.53802130E+01-4.21427480E-01 4.40246650E-02 7.10767994E-05 3
-1.36011813E-07 6.06047462E-11 3.48247774E+04 2.90892287E+01 3.70436743E+04 4

C10H8 Naphthalene SIGMA = 4 Ia = 26.8532 Ib = 67.4189 Ic = 94.2721
Nu= 3092,3090,3065,3060(2),3058,3030,3027,1628,1595,1577,1509,1463,1443,1389,
1380,1361,1265,1242,1209,1168,1145,1144,1125,1025,1008,980,970,958,950,936,
877,876,841,782,778,761,725,617,581,512,506,472,466,386,359,191,176.
REF = CHEN,KUDCHAKER & WILHOIT JPCRD 8,(1979),527. Hf(298)= 35.99 kcal
REF = Colomina et al, J. Chem. Thermo. 14,(1982),779. {HF298=36.08 kcal
REF=Stull Westrum & Sinke 1969 also RMG 2013} Max Lst Sq Error Cp @ 200 K 0.96%
C10H8 Naphthalene T 7/98C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17352 1
1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2
8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3
-1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4
13120-47-3
C10H8 2-phenyl-3-yn-but-1-ene (Benzene,(1-methylene-2-propynyl)-) CH2=C(Ph)CCH
SIGMA=1 STATWT=1 IA=29.6485 IB=87.7309 IC=114.3980 Ir(C6H5)=4.959 ROSYM=2
V(3)=524.6 cm-1 Nu=3494,3273,3216,3210,3202,3191,3187,3182,2220,1670,1661,1634,
1544,1495,1451,1370,1349,1208.5,1219,1194,1135,1113,1058,1018,997,971,936,921.5,
919,860,794,743,734,706,651.5,634,631,612.5,575,484,422,417.5,402,301.5,258,
161.5,123 REF=Burcat B3LYP/6-31G(d) HF298=90.28+/-4. kcal REF=Green RMG 2013
C10H8 CH2=C(Ph)CCHT12/13C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1
1.91848586E+01 2.87589878E-02-1.03963128E-05 1.68318772E-09-1.00914415E-13 2
3.66312200E+04-7.52532599E+01-5.43667106E-02 6.40772669E-02 3.54450696E-06 3
-6.03800494E-08 3.19424492E-11 4.26715024E+04 2.80348160E+01 4.54304006E+04 4
91-12-3
C10H8 Penta Fulvalene C5H4=C5H4 SIGMA=4 STATWT=1 IA=19.9023 IB=96.2281
IC=116.1303 Nu=3266(2),3261,3258,3236.5(2),3225(2),1694,1632,1627,1551,1549,
1412,1399,1339,1336,1250,1135.5(2),1125,1119,1114,1035,1011,958,937,934,925,917,
906,838,819,805,791,781,724,719,667,614,578,522,445,400,246,159,120,101
HF298=89.489+/-2. kcal REF=Burcat G3B3 max Lst Sq Error Cp @ 200 K ***1.00%***
C10H8 PentaFulval T 7/14C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1
1.92175329E+01 2.92669226E-02-1.05499085E-05 1.70796833E-09-1.02475755E-13 2
3.58476932E+04-8.04839624E+01 9.97563082E-02 4.40385029E-02 7.50003535E-05 3
-1.44982463E-07 6.53838898E-11 4.26382603E+04 2.65554674E+01 4.50323562E+04 4
135-19-3
C10H7OH Naphtol Ia = 43.59471 Ib = 75.763548 Ic = 119.35822 Ir = 0.12236
ROSYM = 2 V(2) = 3.468 kcal NU = 3652,(3135),3067,2967,2923,2859,1946,
1905,1847,1828,1820,1718,1682,1634,1591,1520,1462,1404,1359,1277,1239,1189,1152,
1089,1081,1041,1014,(943,925,894),874,(848,819),790,766,(742),715,(704),583,570,
522,479,467,459,(453,411,286,255,220,170). REF = NIST Webbook 1997
Hf(298)= -7.36 kcal REF =Da Silva et al. J. Chem Thermo. 20,(1988),969
NAPHTOL C10H8O I T 7/98C 10.H 8.O 1. 0.G 200.000 6000.000 B 144.17292 1
2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2
-1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3
-4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4
12275-91-1 ?
C10H9+ Protonated azulene cation SIGMA=1 STATWT=1 IA=29.8690 IB=69.4273
98.7817 Nu=3262,3244,3215,3207,3199,3191,3185.5,3065,3038.5,1657,1634,1616,
1582,1534,1498,1490,1431,1406,1371.1321,1287.5,1277,1233,1163,1162,1140,1069,
1064,1054.5,1014,987.6(2),971,955,903,894,840,803,747,725.5,687,673,577,500,423,
407,347,337,296,156,139 REF=Burcat B3LYP/6-31G(d) HF298=889. kJ thermal
electron conv REF=Eraslan et al C&F 74,(1988),19 assumed stationary electron.
C10H9+ protonat T01/12C 10.H 9.E -1. 0.G 298.150 6000.000 C 129.17791 1
1.76762290E+01 3.35488371E-02-1.21428913E-05 1.97092679E-09-1.18454146E-13 2
9.79668946E+04-7.27625078E+01-5.19885416E+00 8.15346866E-02-2.51749574E-05 3
-2.81977626E-08 1.79715350E-11 1.05117250E+05 4.93168847E+01 1.06921514E+05 4
862559-83-9
C10H9 2-Hydro-Naphthalene Radical STATWT = 2 Ia = 27.990458 Ib = 71.911452
Ic = 99.39347 NU= 3126,3110,3106,3095,3093,3090,3082,2851,2843,1636,1575,1528,
1473,1430,1416,1397,1375,1353,1319,1260,1218,1185,1150,1137,1135,1112,1029,1016,
949,928,900,899,891,886,831,764,761,734(2),678,667,594,525,491,484,445,390,344,
256,169,125. REF =Curran et al, JPCRD 29,(2000),463 Hf(298)= 54.86 kcal/mole
REF = Marinov et al, Comb. Sci. Technol. 116-117,(1996), 211. Max Lst Sq Error
Cp @ 200 K 0.87%
C10H9 2-hydro Rad T 7/98C 10.H 9. 0. 0.G 200.000 6000.000 B 129.18146 1
1.96879334E+01 3.20520257E-02-1.16715110E-05 1.90182471E-09-1.14603906E-13 2
1.80099777E+04-8.29833882E+01-1.21356342E+00 5.48913745E-02 5.55281159E-05 3
-1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 2.76064663E+04 4
126738-27-0 or 182180-84-3
C10H9 phenyl-butadienyl radical C6H5-CH=CH-CH=CH* SIGMA=1 STATWT=2 IA=17.2514
IB=140.1877 IC=157.4391 Ir(-CH=CH-CH=CH*)=7.03118 ROSYM=1 V(3)=1224. cm-1
est. Ir(-CH=CH*)=2.59427 ROSYM=1 V(3)524. cm-1 as in butadiene. Nu=3268,
3212,3204,3195,3186,3183,3176,3144,3040,1693,1661,1645,1631,1546,1497,1380,1372,
1343,1321,1253,1249,1218,1193,1162,1112,1060,1015,1013,991,964,927,889,859,852,
832(2),768,705,639,635,621,513,510,414,343,313,297,174.8,124.54 HF298=106.24
kcal REF=Thergas c(#1)&ch&ch&ch&ch&ch&1,1/ch//ch//ch//ch(.) {HF298=106.5
kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.66%
C10H9 fenylbutadieT05/06C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1
1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2
4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3
-1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 5.34617386E+04 4
536738-49-5
C10H9 1-methyl-1-indenyl Radical SIGMA=1 STATWT=2 IA=32.0588 IB=66.8991
Ic=98.4347 Ir=0.549 ROSYM=3 V(3)=~760. cm-1 Nu=3227,3209,3198,3185,3173,
3168,3116,3055,3008,1633,1628,1504,1488,1476,1443,1438,1433,1387,1376,1312,1287,
1211,1186,1168,1102,1081,1036,1033,1019,987,952.950,895,876,863,794,765,756,733,
692,602,560,557,524,459,421,312,228,209,144 HF298=62.7 kcal REF=Lifshitz
Dubnikova JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc
{HF298=60.264 kcal REF=MOPAC 2000 PM3} Max Lst Sq Error Cp @ 200 K 0.73%.
C10H9 1-methyl A03/05C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1
1.90083931E+01 3.18459404E-02-1.15126596E-05 1.86706540E-09-1.12145139E-13 2
2.23250010E+04-7.80332683E+01 4.07035729E-01 4.80530672E-02 6.13610491E-05 3
-1.25042167E-07 5.63176095E-11 2.89729160E+04 2.60120139E+01 3.15516849E+04 4
N/A
C10H9 7-methyl-1-indenyl Radical SIGMA=1 STATWT=2 IA=38.7666 IB=56.7866
3187,3177,3126,3092,3042,1649,1619,1531,1518,1513,1488,1466,1440,1403,1384,1316,
1254,1225,1205,1191,1109,1089,1069,1042,1028,957,954,904.5,892,871,829,827,776,
745,726,657,576,571,544.5,500,494,456,268,260,207.5,170 REF=Burcat B3LYP/
6-31G(d) HF298=62.64 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error @ 200 K
0.80%.
C10H9 7-Me-1IndenyT 1/14C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1
1.85117250E+01 3.22522579E-02-1.16509462E-05 1.88860574E-09-1.13403375E-13 2
2.24059588E+04-7.51447730E+01 1.12520003E+00 3.99547394E-02 8.14423315E-05 3
-1.45223029E-07 6.35889967E-11 2.89475790E+04 2.38195774E+01 3.15214919E+04 4
536738-49-5
C10H9 1-Methenyl-Indene Radical SIGMA=1 STATWT=2 IA=31.7023 IB=66.6883
IC=93.8122 Ir=~0.2919 ROSYM=3 V(3)=~3880. cm-1 Nu=3255,3224,3197,3185,3174,
3167,3139,3102,1658,1642,1605,1488,1485,1432,1392,1342,1298,1284,1222,1198,1172,
1162,1128,1103,1074,1042,1003,996,964,957,947,889,867,809,778,756,745,727,614,
582,553,545,506,432,406,287,264,166,137 HF298=80.7+/-4-5 kcal REF=Lifshitz
Dubnikova JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc. Max Lst Sq
Error Cp @ 200 K 0.85%.
C10H9 1-methylen A03/05C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1
1.96314392E+01 3.20733859E-02-1.17484015E-05 1.91973968E-09-1.15848061E-13 2
3.10756124E+04-8.25158201E+01-1.20688639E+00 5.57000852E-02 5.32772173E-05 3
-1.23103519E-07 5.70934182E-11 3.82393435E+04 3.26628275E+01 4.06095849E+04 4
773148-91-7
C10H9 2-Methenyl-Indene SIGMA=1 STATWT=2 IA=22.8241 IB=84.2424 IC=101.8920
Ir=~0.2919 ROSYM=3 V(3)=~3880. cm-1 NU=3243,3205,3198,3186,3174,3167,3144,
3067,3144,3067,3031,1635,1614,1542,1501,1473,1424,1408,1393,1282,1215,1193,1179,
1160,1152,1113,1038,991,981,963,930,886,877,873,821,808,797,759,728,663,597(2),
546,488,469,448,427,278,269,199 HF298=63.7+/-4-5 kcal REF=Lifshitz Dubnikova
JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc. Polynomial not calc.
447-53-0
C10H10 1,2-Dihydro-Naphthalene SIGMA = 1 Ia = 29.06046 Ib = 72.379179
Ic = 98.883363 Nu = 3123,3108,3106,3092,3087,3082,3007,3000,2930,2915,1644,
1606,1572,1480,1446,1440,1429,1388,1353,1328,1311,1268,1216,1201,1180,1154,1151,
1141,1105,1037,1014,998,945,936,919,902,879,851,795,773,738,732,682,672,574,
540,490,472,408,376,343,258,148,131. REF = Curran et al JPCRD 29,(2000),463.
Hf(298)= 28. Kcal REF = Pedley & Rylance 1977 Max Lst Sq Error Cp @ 6000 K
0.59%
1-2-C10H10 T 7/98C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18940 1
1.92211178E+01 3.51247274E-02-1.27719042E-05 2.07903232E-09-1.25191968E-13 2
4.39595221E+03-8.19390283E+01-1.92135165E-01 4.50394780E-02 8.64482370E-05 3
-1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 1.40900666E+04 4
21423-86-9
C10H10 1,1'-BiCyclo-2,4-Pentadiene 1,1'-(C5H5)2 SIGMA=2 STATWT=1 IA=26.1914
IB=89.7022 IC=89.9448 Ir=12.1181 ROSYM=1 V(3)=524.6 cm-1 (same as biphenyl)
Nu=3247(2),3234(2),3219(2),3207(2),2992,2985,1662.5(2),1576(2),1420.5(2),1339,
1331,1311,1283,1209,1204,1145,1132,1121.5(2),1076,1045,1032,1015,1007,955(2),
952(2),926,880,857,823,813,803,781,727,719,698,656,561,548,398,304,246,129,98.2
REF=Burcat B3LYP calc HF298=291.625 kJ HF0=320.336 kJ REF=NIST 94 Max Lst
Sq Error Cp @ 200 K ***1.2%***.
C10H10 1,1'(C5H5)2A 5/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1
1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2
2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3
-2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4
21423-87-0
C10H10 2,2'-BiCyclo-2,4-Pentadiene 2,2'-(C5H5)2 SIGMA=2 STATWT=1 IA=19.6196
IB=104.5829 IC=121.4567 Ir=4.9592 ROSYM=1 V(3)=524.6 cm-1 (same as biphenyl)
NU=3049(2),3035,3032,3021(2),2879,2876,2852(2),1632,1621,1566,1553,1415,1412,
1357,1344,1312,1297,1244,1232,1185,1124.4(2),1093(2),975,969,960(2),931,923,
919(2),896,870,842,787,775(2),692.7(2),514,508,429,414,350,338,260,135,112.4
HF298=291.056 kJ HF0=318.773 kJ REF=Melius P81BZ BAC/MP4 calc 1987
{HF298=274.05 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.92%
C10H10 2,2'-bicy A05/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1
1.99458236E+01 3.42958364E-02-1.25867035E-05 2.05828616E-09-1.24255710E-13 2
2.51825371E+04-8.24439577E+01 1.61705400E+00 3.92928205E-02 9.65351318E-05 3
-1.66381633E-07 7.25256141E-11 3.22188755E+04 2.25929681E+01 3.50057641E+04 4
767-59-9
C10H10 1-MethylIndene SIGMA=1 STATWT=1 IA=32.5366 IB=67.9524 IC=95.7494
Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3217,3196,3193,3183,3171,3165,3113,3103,
3031,2991,1660,1645,1612,1488.7(2),1466(2),1398,1389,1348,1303,1293,1241,1221,
1180,1166,1127,1098,1076,1068,1043,1009,994,963,950,910,888,866,810,779,753,740,
728,617,577,552,526,443,411,289,275,243,166 HF298=44.2 kcal based on the value
of 2-Methyl-Indene. REF=Lifshiz Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc
JPC A 108,(2004),3430 Max Lst Sq Error Cp @ 200 K 0.82%.
C10H10 1-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1
1.87280048E+01 3.47483381E-02-1.25510575E-05 2.03419466E-09-1.22127557E-13 2
1.28512382E+04-7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05 3
-1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04 4
2177-47-1
Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3197,3195,3182,3171,3164,3112,3058,3044,
3015,3009,1672,1660,1627,1494,1491,1457,1448,1411,1401,1387,1333,1319,1248,1222,
1177,1167,1146(2),1113,1042(2),1001,994,955,935,894,878,876,854,803,773,737,651,
604,568,477,438,431,421,299,247,213,158 HF298=41.5 kcal based on the value of
2-Methyl-Indene. REF=Lifshiz Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc JPC A
108,(2004),3430 Max Lst Sq Error Cp @ 200 K 0.72%.
1.86540860E+01 3.48863580E-02-1.26166897E-05 2.04645995E-09-1.22929258E-13 2
1.15449258E+04-7.76150716E+01 1.18875957E+00 4.18832401E-02 8.16146240E-05 3
-1.44935702E-07 6.30963635E-11 1.82030553E+04 2.21078212E+01 2.08834916E+04 4
767-60-2
Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3203,3196,3184,3172,3165,3116,3072,3042,
3020,3014,1679,1659,1626,1492,1489,1461,1449,1413,1404,1386,1343,1311,1259,1222,
1188,1166,1134,1127,1084,1054,1043,1012,995,962,958,936,877,845,793,773,753,738,
687,599,557,532,463,454,424,263,229,215,163 HF298=41.4 kcal REF=Lifshiz
Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc JPC A 108,(2004),3430 {HF298=30.38
kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.82%.
1.86534258E+01 3.48729778E-02-1.26087006E-05 2.04483255E-09-1.22817979E-13 2
1.14946902E+04-7.75807785E+01 1.10113789E+00 4.21733126E-02 8.14199002E-05 3
-1.45129384E-07 6.32747506E-11 1.81679841E+04 2.25601758E+01 2.08331700E+04 4
7372-92-1
C10H10 7-Methyl Indene SIGMA=1 STATWT=1 IA=39.6737 IB=57.8180 IC=96.4564
Ir(CH3)=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3236,3212,3202,3186,3174,3124,3084,
3044,3036,3022,1663,1652,1628,1529,1520,1514,1476,1462,1441,1408,1358,1305,1277,
1256,1201,1188,1155,1125,1105,1072,1047,970,968,959.5(2),950,898,843.5,824,
805,748,713,653,585,578,506,503,454.5,403,252,250,203,164 HF298=31.30+/-4. kcal
REF=Green RMG 2013 Max Least Sq Error Cp @ 200 K 0.69%.
C10H10 7-MeIndene T12/13C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1
1.83199847E+01 3.51347872E-02-1.26947855E-05 2.05788201E-09-1.23564240E-13 2
6.52979271E+03-7.56859377E+01 1.26084993E+00 4.16288880E-02 7.96965895E-05 3
-1.41149479E-07 6.12574560E-11 1.30703884E+04 2.18551346E+01 1.57506816E+04 4
75659-49-3
C10H10 o-Ethyl-Ethynyl Benzene o-C2H5-C6H4-CCH SIGMA=1 STATWT=1 IA=45.4887
ROSYM=1 V(3)=980. cm-1 Nu=3494,3215,3203,3191,3177,3132,3118,3092,3053,3051,
2219,1657,1623,1539,1529,1527,1517,1492,1434,1377,1360,1316,1287,1240,1214,1196,
1147.5,1095.5,1082,1062,986,980,951,890,826,799,776,764.5,726,629,598,584.5,
555.5,545,523,458,387,357,308,226.5,161,148.5 REF=Burcat B3LYP/6-31G(d)
HF298=62.08+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 6000 K 0.55%.
C10H10 o-Et-Ethy T12/13C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1
1.88331059E+01 3.39169920E-02-1.22237768E-05 1.97473233E-09-1.18206754E-13 2
2.22487063E+04-7.27744638E+01 1.70512519E+00 5.53780045E-02 3.10723407E-05 3
-8.61579255E-08 4.03853018E-11 2.81466044E+04 2.16840400E+01 3.12396906E+04 4
40307-11-7
C10H10 p-Ethyl-Ethynyl Benzene p-C2H5-C6H4-CCH SIGMA=1 STATWT=1 IA=18.3270
Ir(C2H5)=4.4728 ROSYM=1 V(3)=580. cm-1 Nu=3495,3217,3210,3175,3201,3122,3118,
3052,3049,3025,2225,1670,1609,1556.5,1540,1533,1508,1461,1440,1391,1339,1327.5,
1314,1241,1223.5,1210,1154,1119,1081,1040,998,971,965,857,854,821.5,785,714,683,
659,625,574,541,538.5,473,432,413.5,369,301,230,224,133 REF=Burcat B3LYP/6-31Gd
HF298=60.94+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 6000 K 0.57%.
C10H10 p-Et-Ethy T12/13C 10.H 10. 0. 0.G 200.000 6000.000 130.18640 1
1.83466646E+01 3.44533605E-02-1.24404701E-05 2.01229549E-09-1.20562413E-13 2
2.17819140E+04-6.99099892E+01 1.63777342E+00 5.44644415E-02 3.09309618E-05 3
-8.33339481E-08 3.85520594E-11 2.76301572E+04 2.25947374E+01 3.06660236E+04 4
458-35-5
C10H12O3 Coniferol (Phenol,2-methoxy-4-(3-hydroxy-1-propenyl) SIGMA=1 STATWT=1
[Ir(OH)=0.14 ROSYM=1 V(3)=100. cm-1]x2 Nu=3751,3743,3214(2),3174,3164,3157,
3137,3079,3022,3005,2961,1733,1660,1651,1578,1539,1534.5,1521,1506,1477,1456,
1409,1371,1345.5,1330.5,1324.5,1293,1261,1243.5,1230,1223,1201,1185,1152.5,1119,
1077,1057,1012,990,950,905,877,832,811,803.5,773,709,632,614,566,511,487.5,468,
400,367,352,320,306.5,290,269,234.5,207,170,119,92.4 REF=Burcat B3LYP/6-31G(d)
HF298=-87.9 kcal REF=NIST 94 estim. Max Lst Sq Error Cp @ 1300 K 0.55%
C10H12O3 ConiferylT10/12C 10.H 12.O 3. 0.G 200.000 6000.000 C 180.20048 1
2.44519893E+01 4.17627677E-02-1.49969478E-05 2.42161664E-09-1.45027396E-13 2
-5.58781149E+04-9.98134750E+01 4.66638811E+00 5.38319422E-02 7.40723187E-05 3
-1.40041177E-07 6.09649260E-11-4.84231489E+04 1.24669175E+01-4.42327449E+04 4
N/A
C10H13 BiCyclo-Pentene-yl Radical C5H7-C5H6* SIGMA=1 STATWT=2 THERGAS Approx.
c(#1)//CH/CH2/CH2/CH(.)/1,1/c(#2)//ch/ch2/ch2/ch2/2 HF298=47.12 kcal
Extrapolated to 6000 K using Wilhoit's polynomials. {HF298=53.77 kcal REF=THERM
PM3 HF298=42.22 kcal; AM1 HF298=45.11 kcal} Max Lst Sq Error Cp @ 1000 K 0.71%
C10H13 T 5/06C 10.H 13. 0. 0.G 298.150 6000.000 F 133.21022 1
3.21920693E+01 1.82081598E-02-1.48259788E-06-4.39112030E-11 7.42036282E-15 2
8.54553734E+03-1.51861504E+02-1.15725842E+01 1.22099168E-01-8.68153853E-05 3
2.77245013E-08-2.90134329E-12 2.24485985E+04 8.07004504E+01 2.37115693E+04 4
62862-35-5
C10H14 3,3'-BiCycloPentene C5H7-C5H7 SIGMA=2 STATWT=1 IA=23.4395 IB=107.4740
IC=126.7020 Ir=10.44214 ROSYM=1 V(2)=524. cm-1 (biphenyl) Nu=3212(2),3187.5
(2),3068(2),3063(2),3026,3009,2999(3),2997.1703,1700,1525,1521,1517,1514,1416,
1394.1382,1363,1352,1345,1330,1308(2),1302,1254,1180,1174,1164,1147,1139,1127,
1123,1065,1063,1012,986,981,971(2),965,943,928(2),890,837,784,777,725,721,670,
562,403,398,395,343,320,139,123,88.65 REF=Burcat B3LYP/6-31G(d) calc
HF298=26.0 kcal REF=Thergas {HF298=21.70 kcal REF=Therm; PM3 HF298=14.03 kcal;
AM1 HF298=15.09 kcal} Max Lst Sq Error Cp @ 200 K **1.10%**.
C10H14 C5H7-C5H7 T05/06C 10.H 14. 0. 0.G 200.000 6000.000 B 134.21816 1
1.88607346E+01 4.50238645E-02-1.62735506E-05 2.63801964E-09-1.58380499E-13 2
2.75104099E+03-7.83842854E+01 5.02948987E+00 6.93646096E-03 2.04240365E-04 3
-2.79971106E-07 1.13855478E-10 9.97085870E+03 1.06885913E+01 1.30836333E+04 4
1245563-39-6 or 1245563-38-5
C10H15 JP-10 RADICAL IN MIDAPEX POSITION STATWT=2 SIGMA=1 IA=30.37695
IB=70.70838 IC=80.0308 NU=164.3,190.2,247.6,309,347,401,502,574,601,837,689,
766,797,857,864,918,969,979,1013,1017,1029,1040,1069,1077,1104,1120,1132,1141,
1150,1158,1162,1165,1186,1193,1199,1230,1246,1251,1263,1288,1293,1328,1342,1357,
1367,1406,1407,1416,1419,1424,1429,1451,1494,1505,2963,2980,3048,3057,3061,3077,
3079,3124,3127,3128,3131,3137,3163,3179,3332 REF=AM1 calc HF298=25.251 kcal
REF=Dissoc React=98.1 kcal Max Lst Sq Error Cp @ 200 K ***1.57%***
C10H15 JP10 RAD. S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22910 1
1.77659083E+01 4.93981255E-02-1.78151191E-05 2.88413387E-09-1.73012768E-13 2
2.12676000E+03-7.93158625E+01 4.06425019E+00-8.85014262E-03 2.70737895E-04 3
-3.58057275E-07 1.44165309E-10 1.01359022E+04 1.35328228E+01 1.27067240E+04 4
1245563-30-7
C10H15 JP-10 RADICAL ON SIDE TERTIARI CARBON STATWT=2 SIGMA=1 IA=31.92075
IB=72.2657 IC=79.747 NU=165.4,192.8,247,319,400,493,554,570,617,668,756,
796,841,863,924,957,973,988,996,1005,1017,1045,1052,1077,1106,1121,1140,1149,
1150,1152,1159,1172,1187,1202,1227,1247,1264,1265,1283,1291,1318,1337,1350,1358,
1406,1411,1419,1423,1429,1437,1458,1471,1496,1533,2951,2968,3048,3061,3064,3077,
3081,3103,3124,3130,3131,3132,3140,3162,3169 REF=AM1 calc HF298=23.021 kcal
REF=Dissoc React=95.87 kcal Max Lst Sq Error Cp @ 200 K ***1.68%***
JP-10 RADICAL ca S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22910 1
1.71750303E+01 5.00688372E-02-1.80894713E-05 2.93199618E-09-1.76025519E-13 2
1.10344712E+03-7.67084714E+01 4.09401552E+00-1.32979467E-02 2.82520168E-04 3
-3.69512358E-07 1.48106488E-10 9.11922658E+03 1.37914313E+01 1.15845509E+04 4
1245563-32-9 or 1245563-33-0
C10H15 Cy-c5h8*-Cy-C5H7 1-CYCLOPENTENE-2-Cyclopentane-1'-yl STATWT=2 SIGMA=1
IA=25.07255 IB=112.8448 IC=126.8629 Ir=26.394 V(3)=1116 cm-1 ROSYM=2
Nu=3215,3202,3109(2),3099,3071,3058,3054,3051(2),3030,3008(2),2956,2890,1722,
1539,1534,1520(2),1514,1502,1399,1375,1357,1345,1342,1339,1319,1306,1298,1277,
1244,1240,1235,1208,1163,1155,1132,1088,1076,1048,1041,1019,973,950,941,924,915,
913,888,883,853,832,821,736,654,614,560,503,372,351,309,231,219,159,112,83.22,
REF=Burcat B3LYP/6-31G(d) HF298=41.0+/-30 kcal REF=Burcat estimation. Max
Lst Sq Error Cp @ 200 K ***1.03%**,
C10H15 c5h8*-c5 T12/10C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22610 1
1.95694871E+01 4.67835951E-02-1.68422641E-05 2.72302575E-09-1.63186221E-13 2
1.00601163E+04-8.06235442E+01 4.96763991E+00 1.47965790E-02 1.89542954E-04 3
-2.66763278E-07 1.09526763E-10 1.72939850E+04 1.14431304E+01 2.06318833E+04 4
55-38-9
C10H15O3PS2 Fenthion (insecticide) SIGMA=1 STATWT=1 IA=104.219 IB=454.5792
IC=500.3646 [Ir(CH3)=0.51728 ROSYM=3 V(3)=340. cm-1]x3 [Ir(CH3O)=2.082
ROSYM=1 V(1)=1922. V(2)=83.5 V(3)=543.3]x2 Ir(CH3S)=2.7087 ROSYM=1
V(1)=1923. V(2)=551.7 V(3)=618.5 V(4)=75.3 cm-1 Nu=3235,3220.5,3212,3172(2),
3159,3147.6(2),3143,3132,3092,3067,3064.7(2),3041.5,1655,1626,1533,1530(2),1522,
1519(2),1511,1507.5,1500,1495(2),1451,1446,1389,1336,1310,1257,1209(2),1197,
1186.7(2),1165,1095,1076.5,1072(2),1036,1007,988.5(2),940,894,867,829(2),815,
740,724,713,649,602,573,541,508,458,445,426(2),366,344,314,290,266,241,229,221,
200,184,161(2),143,116.5,106,[83,56.2,54.34,38.8,34.82,14.63 internal rotation]
REF=Burcat B3LYP/6-31G(d) HF298=688.77+/-20. kJ REF=Glaude et al JPC A
119(42),(2015),10527 Max Lst Sq Error Cp @ 6000 K 0.45%.
WARNING!! Compound contains 5 elements and cannot be displayed on first line.
For correct display use CHEMKIN format in file THERM.dat or 9 therm format in
NEWNASA file.
C10H15O3PS2 FenthiT 9/16 WARNING!! G 200.000 6000.000 E 278.33006 1
3.90284798E+01 4.33898506E-02-1.55559609E-05 2.50219687E-09-1.49444111E-13 2
-9.97487559E+04-1.73355629E+02 1.13696964E+01 5.81841373E-02 1.24252124E-04 3
-2.21081218E-07 9.64903826E-11-8.95219225E+04-1.66260025E+01-8.28395275E+04 4
6004-38-2
C10H16 exo TETRAHYDRO-DI-CYCLOPENTADIENE-exo also 4,7-Methano-1H-indene-octa-
Hydeo-exo, SIGMA=1 STATWT=1 IA=31.2575 IB=71.1222 IC=81.9346 Nu=132.4,
176.58,262,313.6,316,395,492,532,554,672.5,740.5,756,794,833,868,873,896,900.5,
919,923,930,966,969,999,1008,1051,1059(2),1060.5,1005,1147,1164,1179.6,1206,
1217.5,1223,1243,1266,1275,1303,1315,1315,1318,1329,1334,1344,1348,1363,1370,
1382.5,1387,1518,1520,1523,1528,1541,1549,3036,3037,3041,3044,3052,3058,3061,
3063.5,3084,3089,3091(2),3096,3098,3106,3108 HF298=-76.6+/-8. kJ REF=Zehe &
Jaffe JOC 75,(2010),4387 G3(MP2)/6-31G* isodesmic {HF298=-74. kJ REF=Smith &
Good AIAA J 17,(1979),905} Max Lst Sq Error Cp @ 200 K ****1.55%****
C10H16 exo T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.81657042E+01 5.17747340E-02-1.86809409E-05 3.02499547E-09-1.81483745E-13 2
-2.00506251E+04-8.24466452E+01 2.85948209E+00 2.35106377E-03 2.51225636E-04 3
-3.40666545E-07 1.38333372E-10-1.17815129E+04 1.76905061E+01-9.21280989E+03 4
6004-38-2
C10H16 endo TETRAHYDRO-DI-CYCLOPENTADIENE-endo also 4,7-Methano-1H-indene-octa-
Hydro-endo, SIGMA=1 STATWT=1 IA=38.0826 IB=61.7966 IC=66.0706 Nu=159,223,
277,287,381,445,456,504,625,669,703,751,796,821,825,848,870,885,898,929,939,962,
969,981,984,1037,1041,1066,1082,1120,1134,1144,1157.5,1182,1199,1200.64,1238,
1255,1274,1281,1304,1308.4,1320.6,1362,1365,1372,1492,1498,1501,1508,1513,1536,
3022,3025,3032,3036,3038,3043,3050,3052,3062,3065,3072,3078,3080(2),3086,3098
HF298=-63.4+/-8. kJ REF= REF=Zehe & Jaffe JOC 75,(2010),4387 G3(MP2)/6-31G*
isodesmic {HF298=-60.2 kJ REF=Boyd et al JPC 75,(1971),1264} Max Lst Sq Error
Cp @ 200 K ****1.56%***
C10H16 endo T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.86156697E+01 5.14366879E-02-1.85738818E-05 3.00925488E-09-1.80605388E-13 2
-1.86151524E+04-8.55638351E+01 1.72792263E+00 9.54500041E-03 2.37838259E-04 3
-3.29951533E-07 1.35147476E-10-1.00776945E+04 2.19331150E+01-7.62522386E+03 4
281-23-2
C10H16 Adamantane SIGMA=12 STATWT=1 IA=IB=IC=50.0965 Nu=342.6(3),416.4(2),
460.2(3),660.6(3),757,818(3),913(3),923(2),987(3),1062(4),1130(3),1142(4),
1251(2),1330.6(3),1355.6(3),1369(3),1410(3),1423(2),1515.5(2),1529(3),1551.5,
3020,3022.5(3),3024(2),3042(2),3054,3059(3),3064.5(3) HF298=-135.6+/-8 kJ
REF=Zehe & Jaffe JOC 75,(2010),4387 G3B3 isodesmic {HF298=-133.0+/-0.3 kJ
REF=Clark et al JACS 97,(1975),3835; HF298=-134.7 kJ REF=NIST 94} Maz Lst Sq
Error Cp @ 200 K ***1.51%****
C10H16 Adamantane T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.70167055E+01 5.30711741E-02-1.92105848E-05 3.11739712E-09-1.87302116E-13 2
-2.69156799E+04-8.12648384E+01 6.64418807E-01 1.15316668E-02 2.27563653E-04 3
-3.12957396E-07 1.27005047E-10-1.84714903E+04 2.34053218E+01-1.63088384E+04 4
2825-82-3
C10H16 JP-10 TETRAHYDRO-DI-CYCLOPENTADIENE also 4,7-Methano-1H-indene,
octahydro Equilibrium mixture of endo 0.00342 and exo 0.99658 isomers in Mol%.
According to calculations of B. McBride HF298=-76.555+/-8. kJ based on Zehe &
Jaffe JOC 75,(2010),4387 G3B3 isodesmic calc.
5989-27-5
C10H16 +Limonene (Cyclohexene, 1-methyl-4-(1-methylethenyl)-) SIGMA=1 STATWT=1
IA=27.4944 IB=118.2965 IC=124.9320 [Ir(CH3)=0.5214 ROSYM=3]x2 V(3)=700 cm-1
V(3)=800 cm-1 Ir(C3H5)=~6.2 ROSYM=1 V(3)=1800 cm-1 Nu=3229,3154,3145,3126,
3119,3088,3082,3067,3053,3047,3041,3032,3024(2),3007,3002,1753,1729,1528.2(2),
1522,1514,1510(2),1506,1480,1444,1442,1416,1405,1385,1357,1344,1329,1311,1285,
1247,1187,1180,1127,1111,1090,1072,1063,1042,1034,1010,980,940.5,932,924,896,
825,806,768,738,647,553,530,497,476,437,340,326,289,255,204,185,181 REF=Burcat
B3LYP/6-31G(d) HF298=3.09+/-1.09 kJ REF=Steele et al JCEngData 47,(2002),667
HF298(solid)=-46.48+/-1.02 kJ REF=Steele et al. ibid. Max Lst Sq Error Cp @
1300 K 0.62%.
C10H16 Limonene T 1/15C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.98788385E+01 4.85686819E-02-1.75196619E-05 2.83448106E-09-1.69897959E-13 2
-1.01634545E+04-8.23198279E+01 5.00966823E+00 3.45229254E-02 1.23380996E-04 3
-1.85676248E-07 7.63551003E-11-3.41560918E+03 7.69384943E+00 3.71639459E+02 4
99-86-5
C10H16 alfa-Terpinene CH3-C6H6-CH-(CH3)2 SIGMA=1 STATWT=1 IA=27.6391
IB=118.7763 IC=125.7211 [Ir(H3)=0.51728 ROSYM=3 V(3)=480.cm-1]
Ir(-CH(CH3)2)=5.32464 ROSYM=2 V(3)=1200 cm-1 Nu=3171,3156,3120,3117.1(2),
3110,3164,3075,3064,3059,3042,3037,3029,3014,2992,2979,1729,1675,1525,1517,1508,
1503(2),1493,1489,1480,1431,1427,1412,1408,1404,1370,1353,1346,1317,1267,1232,
1201,1187,1173,1117,1098,1077.5,1067,1043.5,1018,970,964,951.5,934,915,887,857,
771,767,679,587,538,519,455,428,372,341,290,255,5,249,226,202,[192,146,84,62 int
rotation] REF=Burcat B3LYP/6-31G(d) HF298=1.3+/-3.5 kcal REF=Catoire et al
Comput. Theoret Chem 1073,(2015),27 {HF298=-2.5 kcal NIST 94} Max Lst Sq Error
Cp @ 6000 K 0.61%.
C10H16 A-TerpineneT 2/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.89868821E+01 4.88596453E-02-1.75939064E-05 2.84222956E-09-1.70161298E-13 2
-9.47694622E+03-7.62259997E+01 7.75367209E+00 1.91799346E-02 1.50729284E-04 3
-2.08359549E-07 8.36213476E-11-3.46946812E+03-3.65890267E+00 6.54181666E+02 4
99-85-4
C10H16 gama-Terpinene CH3-C6H6-CH-(CH3)2 SIGMA=2 STATWT=1 IA=27.8469
IB=116.2837 IC=132.9214 [Ir(CH3)=0.51728 ROSYM=3 V(3)=480.cm-1]
Ir(-CH(CH3)2)=5.32464 ROSYM=2 V(3)=1200 cm-1 Nu=3174,3148,3120(3),3112,3105,
3066,3044,3039,3020,2994.4(2),2981,2974.5(2),1778,1739,1527,1519,1506.5(2),1502,
1491,1485,1482,1429.5(2),1421,1414,1408.5,1375,1343,1338,1326,1231,1227,1217,
1184,1142,1129,1110,1073,1051,1036,993,982,976,966,934,924,883,860,800,766,675,
593,542,489,439,426.5,358,330,303,280,250,232,195,[182,175,59.6,42.6 intern rot]
REF=Burcat B3LYP/6-31G(d) HF298=2.8+/-3.6 kcal REF=Catoire et al Comput Theore
Chem 1073,(2015),27 {HF298=-2.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300
K 0.62%.
C10H16 G-TerpineneT 2/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.89208007E+01 4.90063489E-02-1.76665644E-05 2.85606991E-09-1.71076263E-13 2
-8.70827218E+03-7.65686600E+01 7.75285061E+00 1.95751436E-02 1.48852763E-04 3
-2.05684105E-07 8.24489272E-11-2.72011869E+03-4.39326121E+00 1.40900666E+03 4
586-62-9
C10H16 Terpinolene CH3-C6H7=C(CH3)2 SIGMA=1 STATWT=1 IA=31.2199 IB=108.3771
IC=128.1175 [Ir(CH3)=0.51728 ROSYM=3 V(3)=900. cm-1]x3 Nu=3158.3(2),3148,
3123,3118,3081,3066.3(2),3062,3041,3030,3023.6(2),3013,3006,2966,1758,1743,1533,
1528,1523(2),1512,1509(2),1505,1494.5,1453,1443,1440,1415,1379,1370,1346,1293,
1263,1246,1211,1185,1166,1149,1114,1088,1071,1043,1020,1008,980.5,972.5,959,
930.5,896,819,781,740,649,564,510,480,436(2),368.5,361,336,274,249,187,155,144,
[122,86.44,48.5 int. rot] REF=Burcat B3LYP/6-31G(d) HF298=4.8+/-3 kcal
REF=Catoire et al Comput Theoret Chem 1073,(2015),27 {HF298=-3.72 kcal RMG
Green 2013; HF298=-3.73 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.62%.
C10H16 TerpinoleneT 5/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1
1.92623065E+01 4.90119956E-02-1.75757192E-05 2.83386357E-09-1.69496013E-13 2
-7.73842196E+03-7.95298766E+01 4.26776655E+00 4.76098033E-02 8.00255677E-05 3
-1.35081503E-07 5.65413157E-11-1.43986894E+03 8.44437032E+00 2.41544000E+03 4
1636-39-1
C10H18 1,1'-Bicyclopentyl C5H9-C5H9 SIGMA=2 STATWT=1 IA=27.8284 IB=113.4167
IC=116.9496 Ir(C5H9)=7.116 ROSYM=2 V(3)=524.6 cm-1 Nu=3065.5(2),3060.5(2),
3056(2),3045,3042,2986(2),2973.6(2),2964.6(2),2951(2),2875,2869,1488,1430(2),
1424,1418,1409(2),1405,1400,1355,1335,1321,1317,1313,1309,1300,1284,1257(2),
1222,1180,1166,1149,1146,1141,1133(2),1128,1116(2),1094,1088,1070,1039,1036,
1025,1020,1008,1005,987,965,951,894,819,812,769,766,665,653,647,553,550,373,347,
218,116,83(2),20.6 REF=MOPAC PM3 HF298=-127.8 kJ REF=NIST 94 + Webbook
HF298(liq)=-179.3+/-1.0 kJ REF=Good & Lee JCT 8,(1976),643 Max Lst Sq Error
Cp @ 200 K ***1.5%***
C10H18 Bicyclope T 8/09C 10.H 18. 0. 0.G 200.000 6000.000 B 138.24992 1
1.97984156E+01 5.53781964E-02-2.00955182E-05 3.26491599E-09-1.96288303E-13 2
-2.70115398E+04-8.48035641E+01 7.79910724E+00-2.08425057E-02 3.16305793E-04 3
-4.08027776E-07 1.62915103E-10-1.88347561E+04 2.42448407E+00-1.53707194E+04 4
764-93-2
C10H18 1-Decyne HCC-C8H17 SIGMA=1 STATWT=1 IA=14.1906 IB=267.5195
V(3)=340. cm-1 Ir(C3H7)=6.2 ROSYM=1 V(3)=700. cm-1 Ir(C4H9)=~8. ROSYM=1
V(3)=1000. cm-1 Nu=3491,3116,3107,3092,3078,3066,3061,3057,3051,3045.6(2),3040,
3025,3021.4(2),3018,3014,3010,2239,1523.1(2),1517,1512,1506,1502,1498,1495,1486,
1431,1417,1411,1393,1386,1359,1349,1337,1386,1359,1349,1337,1331,1326,1301,1286,
1266,1231,1202,1143,1135,1094,1069,1062,1048,1034,1010,962,956,909,893,864,798,
762,744,732,623,610,557,487,406,361,360,286,276,224,203,137,125,120,[101,59,41,
27.47 int. rot] REF=Burcat B3lyp/6-31G(d) HF298=41.9+/-3.4 kJ REF=Rogers &
Dagdagan JACS 101,(1979),671 {HF298=42.26 kJ REF=NIST 94} Max Lst Sq Error
Cp @ 6000 K 0.63%.
C10H18 1-Decyne T 4/15C 10.H 18. 0. 0.G 200.000 6000.000 B 138.24992 1
1.97388646E+01 5.32127297E-02-1.92298071E-05 3.11059107E-09-1.86316500E-13 2
-5.55249276E+03-7.22800642E+01 9.57837212E+00 1.53024214E-02 1.69079069E-04 3
-2.28427416E-07 9.11136145E-11 4.18043861E+02-3.98364564E+00 5.03938296E+03 4
N/A
C10H19 1,Decenyl-4/5 CH2=CH-CH2-CH*-C5H11 Estimated using NIST-94. EXTRAPOLATED
from 1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.37%
HF298=67.9 KJ
C10H19 1-deceny T 3/00C 10.H 19. 0. 0.G 298.150 5000.000 D 139.26086 1
2.37590285E+01 5.13629059E-02-1.91904058E-05 3.36468639E-09-2.24370651E-13 2
-3.77181269E+03-8.85479830E+01 4.94076996E+00 6.39894278E-02 5.64163880E-05 3
-1.18883384E-07 5.24354590E-11 3.56097203E+03 1.85984224E+01 8.16644637E+03 4
N/A
C10H19 1,Decenyl-3 CH2=CH-CH*-C6H11 Estimated using NIST-94. EXTRAPOLATED from
1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.76%
HF298=2.6 KJ
C10H19 1-decenyl T 3/00C 10.H 19. 0. 0.G 298.150 5000.000 D 139.26086 1
2.47482587E+01 5.14076858E-02-1.95828774E-05 3.47928330E-09-2.34079322E-13 2
-1.20167044E+04-9.35125879E+01-2.43834540E+01 2.82492767E-01-4.99496066E-04 3
4.71514086E-07-1.70502072E-10-1.41157149E+03 1.41304170E+02 3.12706341E+02 4
872-05-9
C10H20 n-1-DECENE SIGMA=1 STATWT=1 IA=18.5711 IB=279.7036 IC=289.1558
Ir(C3H7)=~7.0 ROSYM=1 V(3)=700 cm-1 Ir(CH2=CH-)=3.2859 ROSYM=1 V(3)=620.
cm-1 Nu=3333,3155,3134,3110,3105,3077.5(2),3064,3056,3094,3041.5(2),3032,3029,
3027,3022(2),3015,3011(2),1733,1543,1536,1528.5(2),1526,1516(2),1511(2),1476,
1441,1425,1421,1408,1391,1355(2),1345,1342,1337,1326,1315,1293,1276,1245,1234,
1200,1146,1098,1086,1074,1054.5(2),1037,1026,1011,972,942,939,934,898,876,801,
769,744,737,647,518,436,425,385,260,252,245,230,154,132,121,97 REF=Burcat
B3LYP/6-31G(d) HF298=-123.9 kJ REF=NIST 94 {HF298=-124.1 kJ REF=TRC 1952}
C10H20 1-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1
1.89650758E+01 5.93926672E-02-2.14114701E-05 3.45572523E-09-2.06636733E-13 2
-2.57148018E+04-6.92798597E+01 1.29057771E+01-9.54856631E-03 2.39509398E-04 3
-2.97895831E-07 1.15224583E-10-1.99068641E+04-1.73501936E+01-1.49016599E+04 4
20063-97-2
C10H20 2-DECENE-trans SIGMA=1 STATWT=1 IA=11.7067 IB=315.1458 IC=318.7772
[Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1]x2 Ir(C2H5)=4.4728 V(3)=580. cm-1
Ir(C3H7)=~7.0 ROSYM=1 V(3)=700. cm-1 Ir(CH3CH=CH-)=4.19524 ROSYM=1 V(3)=200.
Nu=3136,3123,3111(2),3106,3079,3074,3068,3056,3049,3041,3038,3032,3029(2),3025,
3017,3011.5(2),3007,1759,1544,1538,1529.5(2),1523,1520,1515.2(2),1509.5(2),
1442.6(2),1423(2),1401,1372,1354,1351,1345,1343,1336,1318,1303,1276,1252,1232,
1192,1146,1099,1081,1076(2),1068,1049,1034,1019,1013,997,945,915,903,844,790,
769,745,739,542,483,426,370,289,248,245,234,211,163,149,136 REF=Burcat B3LYP/
6-31G(d) HF298=-136.2 kJ REF=NIST 94 MAX LST SQ ERROR Cp @ 6000 K 0.65%.
C10H20 2-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1
1.82009818E+01 5.97763928E-02-2.16078885E-05 3.49412274E-09-2.09204047E-13 2
-2.69739853E+04-6.43937960E+01 1.44527752E+01-2.21660015E-02 2.66198188E-04 3
-3.22280255E-07 1.23449698E-10-2.14781263E+04-2.27860118E+01-1.63810014E+04 4
19398-37-9
C10H20 3-DECENE-trans SIGMA=1 STATWT=1 IA=20.6171 IB=248.0091 IC=259.8303
Ir(C3H7)=7. ROSYM=1 V(3)=700. cm-1 Ir(C2H5CH=CH-)=8. ROSYM=1 V(3)=200. cm-1
Nu=3126,3118(2),3110.5(2),3105,3081,3069,3066,3062,3057,3044.6(2),3040,3028,
3023,3015.7(3),3011,1753,1541,1537,1529.5(3),1525,1516,1512.5(2),1509,1442,1437,
1426,1419,1404,1372,1365,1355,1345,1342,1333,1326,1295,1283,1248,1227,1195,1138,
1124,1101,1095,1071,1049,1028,1018,1013,1001,954,915,899,868,842,816,773,756,
739,552,480,467,353,327,290,263,259,239,212,150,112 REF=Burcat B3LYP/6-31G(d)
HF298=-135.5 kJ REF=NIST 94 MAX LST SQ ERROR Cp @ 6000 K 0.65%.
C10H20 3-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1
1.84975697E+01 5.92549816E-02-2.14184227E-05 3.46626051E-09-2.07715230E-13 2
-2.70061508E+04-6.62531188E+01 1.33389362E+01-1.59715191E-02 2.53402055E-04 3
-3.10711602E-07 1.19534804E-10-2.12451310E+04-1.80119547E+01-1.62968112E+04 4
293-96-9
C10H20 Cyclodecane SIGMA=20. STATWT=1 IA=60.3939 IB=69.1800 IC=110.8431
Nu=3125,3092,3080,3071.5(2),3066(2),3060,3053,3045(2),3042,3037,3032(2),3027,
3022(2),3017,3009,1551,1641,1530,1527,1523(2),1519(2),1514,1509,1424(2),1413,
1408(2),1396(2),1391,1375,1368,1349,1336,1327,1314,1281(2),1243,1232,1202,
1156(2),1124.5,1115,1102,1097,1044,1036.5(2),1015,968,959,912,893,875,843,797,
774,759,731,681,478,473,422,399,382,331,303.5,273,225,193,183.5,149,122,68.4
REF=Burcat B3LYP/6-31G(d) HF298=154.4+/-1.7 kJ REF=Peddley Rylance 1977
{HF298=-153.1 kJ REF=9ist 94} Max Lst Sq Error Cp @ 200 K 0.80%.
C10H20 CycloDecan T11/11C 10.H 20. 0. 0.G 200.000 6000.000 C 140.26580 1
1.84411804E+01 6.19690699E-02-2.22814886E-05 3.59907824E-09-2.15534939E-13 2
-2.98306895E+04-8.29717106E+01 7.46866133E+00 4.93584605E-04 2.47935376E-04 3
-3.20472358E-07 1.26087041E-10-2.24353722E+04-4.36101330E+00-1.85699458E+04 4
334-48-5
C10H20O2 Capric (cis-n-Decanoic) acid C9H19C(O)OH SIGMA=1 STATWT=1 IA=80.4851
Ir(OH)=0.13901 ROSYM=1 V(3)=280. cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=1200.
cm-1 Ir(C2H5)=5.6081 ROSYM=1 V(3)=2100. cm-1 Nu=3754,3129,3116,3107,3100.5,
3078,3066,3060(2),3053,3051,3048,3043,3040,3028,3023,3021,3018,3014,3010,1847,
1523(2),1520,1517,1505(2),1503,1497,1494,1489,1432,1418,1406,1396,1392,
1385.5(2),1361,1346,1337(2),1321,1304,1299.5,1279,1249,1227,1214,1190,1138,1112,
1097,1087,1076,1046,1043,1013,984,980,944,891,874,863,835,808,767,748,743,727,
624,588,475,457,434,362,318,311,262,253,187,142.7,122,118.5,106.4,90.43
REF=Burcat B3LYP/6-31G(d,p) HF298=-141.9+/-3 kcal REF=Osmont et al IJCK 39,
(2007),481 {HF298=-624.2+/-5.1 kJ REF=Webbook 2009; HF298=-598.3 kJ REF=NIST
94} HF298(liq)=-714.1 kJ REF=Webbook 2009 Max Lst Sq Errpr Cp @ 200 K 0.66%.
C10H20O2 cis-acid T 7/09C 10.H 20.O 2. 0.G 200.000 6000.000 B 172.26460 1
2.43930564E+01 6.01826195E-02-2.17409003E-05 3.51755289E-09-2.10770638E-13 2
-8.44161123E+04-1.00176079E+02 1.10285300E+01 8.14097577E-03 2.36101586E-04 3
-3.14707361E-07 1.25577827E-10-7.65797505E+04-1.01089783E+01-7.14064449E+04 4
71941-71-4 ??
N-C10H21 N-DECYL-1 RADICAL TRC 8/83 DATA TO 3000. K EXTRAPOLATED USING
WILHOIT'S POLYNOMIALS. HF298=-43.8 kJ HF0=+8.426 kJ REF=NIST 94 estim
{HF298=-57.74 kJ HF0=-5.51 kJ REF=TRC 8/83; HF298=-45.35 kJ REF=RMG Greene
2013} MAX LST SQ ERROR Cp @ 400 K 0.30%.
C10H21-1 n-decyl T 3/16C 10.H 21. 0. 0.G 200.000 6000.000 C 141.27374 1
2.33758749E+01 5.75359680E-02-2.10967257E-05 3.46308793E-09-2.09433499E-13 2
-1.70891847E+04-8.68821108E+01 1.48509982E+01-3.85329086E-03 2.43709387E-04 3
-3.17546124E-07 1.25907801E-10-1.11095267E+04-2.35343842E+01-5.26789913E+03 4
54915-72-9
N-C10H21 N-DECYL-2 RADICAL SIGMA=1 STATWT=2 IA=16.3727 IB=297.4765
IC=306.7797 [Ir(CH3)=0.52574 ROSYM=3 V(3)=820. cm-1]x2 Ir(C2H5-)=3.1546
ROSYM=1 V(3)=600. cm-1 Ir(C3H7)=5.327 ROSYM=1 V(3)=1080 cm-1
Ir(CH3CH-)=3.06886 ROSYM=1 V(3)=270. cm-1 Nu=3163,3110,3105,3102,3076,3070,
3062,3043.6(3),3036(2),3025.4(2),3017,3014,3008(8),3004,2955,2917,1524.5(2),
1514,1509.7(2),1500(2),1499,1496,1489,1481,1430,1427,1418.3(2),1412,1400.6,1363,
1350,1339,1336,1331,1313,1303,1284,1257.5,1246,1201,1167,1144,1129,1095,1088.6,
1047,1040,1031,1021,989,970,943,909,870,855,804,755,738,732,530,472,420,395,338,
268,250,237,214,156,137,118,109,[84.5,65.6,62.4,48,34.15 intern. rotation]
REF=Burcat B3LYP/6-31G(d) HF298=-58.1 kJ REF=NIST 94 {HF298=-56.44 kJ REF=RMG
Greene 2013} MAX LST SQ ERROR CP @ 6000 K 0.62%.
C10H21 n-Decyl-2 T 4/16C 10.H 21. 0. 0.G 200.000 6000.000 B 141.27374 1
2.02819691E+01 6.04932528E-02-2.17509386E-05 3.50236435E-09-2.09067061E-13 2
-1.82125216E+04-7.54873889E+01 1.21565346E+01 4.71773061E-03 2.10335561E-04 3
-2.71092255E-07 1.06200010E-10-1.21946529E+04-1.46973325E+01-6.98778401E+03 4
112320-15-7
N-C10H21 N-DECYL-3 or 4 RADICAL Estimated using NIST 94 EXTRAPOLATED from 1600
K USING WILHOIT'S POLYNOMIALS. HF298=-58.2 KJ {HF298=56.44 kJ REF=RMG Greene
2013} MAX LST SQ ERROR CP @ 1500 K 0.38%
C10H21 3/4-decyl T 3/00C 10.H 21. 0. 0.G 298.150 5000.000 D 141.27674 1
2.44433242E+01 5.56583435E-02-2.07686906E-05 3.63847992E-09-2.42490501E-13 2
-1.94765658E+04-9.31425601E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 3
-1.51902528E-07 6.46180282E-11-1.20263999E+04 9.80863792E+00-6.99981117E+03 4
124-18-5
C10H22 liq. Decane REF=I.Barin 1987 HF298liq=-301.038 kJ
C10H22(L) B01/00C 10.H 22. 0. 0.L 298.150 446.830 C 142.28468 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.77595368E+01 5.43284903E-04-1.44050795E-06 3
1.25634293E-09 0.00000000E+00-4.74783720E+04-1.64025285E+02-3.62064632E+04 4
124-18-5
N-C10H22 N-DECANE Bureau of Mines Bull 666 1974 DATA TO 1500. K EXTRAPOLATED
USING WILHOIT'S POLYNOMIALS HF298=-59.64 kcal MAX LST SQ ERROR Cp @ 1300 K 0.70%
N-C10H22 DECANE T 5/99C 10.H 22. 0. 0.G 200.000 6000.000 B 142.28468 1
2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13 2
-4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04 3
-3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01-3.00118419E+04 4
16747-44-7
C10H22 2,2,3,3,4-PentaMethylPentane SIGMA=1 STATWT=1 IA=49.8697 IB=80.9869
IC=90.0058 [Ir(CH3)=0.54 ROSYM=3 V(3)=620. cm-1]x6 Nu=3170,3152,3148,3139,
3136,3129(3),3118,3113,3110,3106,3101.5(2),3066,3058(2),3055,3050(2),3046,3033,
1568,1560,1556,1547.7(2),1545,1540,1533.5,1526.6(2),1524,1519,1512.2(2),1472,
1454,1447,1436,1433,1424,1425.5,1379.5,1367,1274,1261,1255,1220,1209.5,1200,
1170,1119,1095,1055,1043,1024,975.3(2),949.5,945,941,933,931,901,848,760,641,
537,519,487,454,443,402,393,369,360(2),337,323,320,314,297,274 REF=Burcat B3LYP
/6-31G(d) HF298=-58.46+/-0.60 kcal REF=Tanjin He average of 10 homodesmic
reactions at CBS-QB3 level <hetanjin@163.com> {HF298=-64.2 kcal REF=NIST 94
est; HF298=-62.8 kcal REF=Greene RMG est} Max Lst Sq Error Cp @ 1300 K 0.63%
C10H22 5MePentane T 4/16C 10.H 22. 0. 0.G 200.000 6000.000 B 142.28168 1
1.98729471E+01 6.22479067E-02-2.21142395E-05 3.54268603E-09-2.10920045E-13 2
-4.02792625E+04-8.20722034E+01 7.16217793E+00 5.55252870E-02 7.04022767E-05 3
-1.16335960E-07 4.65845983E-11-3.44354644E+04-5.54428968E+00-2.94180463E+04 4
112-30-1
C10H22O 1-Decanol SIGMA=1 STATWT=1 IA=26.6933 IB=281.5471 IC=399.3235
Ir(OH)=0.13901 ROSYM=1 V(3)=180. cm-1 Ir(CH3)=0.5249 ROSYM=3 V(3)=760.
Ir(-CH2OH)=3.9407 ROSYM=1 V(3)=270. cm-1 Ir(C2H5)=4.8 ROSYM=1 V(3)=380. cm-1
Nu=3753,3110,3105,3096,3079,3068,3054,3049,3045(2),3041,3037,3031,3028,3028,
3017(2),3013,3009.5(2),2998,2974,1558,1544,1538,1531,1529(2),1521,1516(2),
1512.5(2),1480,1439,1425(2),1416,1407,1371,1356,1351,1341(2),1337,1327,1320,
1309,1288,1262,1257,1233,1225,1186,1147,1109,1091,1079,1074,1065,1045,1035,1024,
1017,993,955,911,905,862,826,776,758,741.5,738,519,472,442,387,325,286,249,235,
214,199,149,136,130,94.2,88.0 REF=Burcat B3LYP/6-31G(d) HF298=395.+/-10. kJ
REF=NIST Webbook 2010 {HF298=-95.5 kcal REF=NIST 94} Max Lst Sq Error Cp @
200 & 6000 K 0.64%
C10H22O n-Decanol T12/13C 10.H 22.O 1. 0.G 200.000 6000.000 B 158.28108 1
2.06395014E+01 6.59840036E-02-2.37411283E-05 3.82967515E-09-2.28969095E-13 2
3.55352484E+04-7.88647472E+01 1.47195774E+01-2.04404477E-02 2.94196260E-04 3
-3.61564960E-07 1.39572652E-10 4.20766029E+04-2.36677977E+01 4.75073095E+04 4
20324-33-8
C10H22O4 TriPropyleneGlycolMethylEster TPGME SIGMA=1 STATWT=1 IA=40.9703
IB=458.4347 IC=489.5287 Ir(OH)=0.14246 ROSYM=1 V(3)=200. [Ir(CH3)=0.51387
ROSYM=3 V(3)=640 cm-1]x4 Ir(CH3O)=2.082 ROSYM=1 V(3)=900 cm-1 Nu=100,122,
147,152,204,215,235,247,253,257,268,288,305,346.5,398,410,445,461,480.5,503,570,
579,850,864,876,945(2),949,960(2),979,1000,1086,1094,1118,1136,1146,1161(2),
1168,1176,1184.5(2),1198,1210.5,1242,1252,1273.1(2),1292,1342,1361,1387,1400,
1403,1413.5,1427 1431,1438,1441,1455,1467,1504,1515,1522.6(2),1526.3(3),1534(2),
1555(2),1558,2980,2989(2),2996(3),3002,3024,3035,3044,3048(2),3059(2),3108,
3125.3(2),3136,3140,3144.2(2),3753,[21.93,27.69,36.74,58.79,59.11,92.95 INT.ROT]
REF=Burcat B3LYP/6-31G(d) HF298=-812.1 kJ REF=NIST 94 {HF298=-815.2 kJ
extracted from CURRAN'S THERM Calcul. Comb Flame 162,(2015),2916 Supplement 4;
HF298=-821.5 kJ REF=Thergas Benson HF298=-815.1 kJ REF=Thergas Yoneda}
C10H22O4 TPGME H T 9/15C 10.H 22.O 4. 0.G 200.000 6000.000 B 206.27928 1
2.74128958E+01 6.68590254E-02-2.39220007E-05 3.84941680E-09-2.29928651E-13 2
-1.11748619E+05-1.15097070E+02 1.40009452E+01 3.02187891E-02 1.72769605E-04 3
-2.35263286E-07 9.22433563E-11-1.04296900E+05-2.75702503E+01-9.76743548E+04 4
136250-46-9
C11 linear Singlet Sigma SIGMA=2 STATWT=1 B0=0.00776408 Nu=2274,2236,2125,
2114,1948,1711,1406,1086,970(2),804.6(2),746,641(2),525(2),383,333(2),252(2),
168.4(2),94.35(2),36.34(2) HF0=424.268+/-2. kcal REF=Elke Goos G3B3 calc
C11 linear SINGl EG8/09C 11. 0. 0. 0.G 200.000 6000.000 B 132.11770 1
1.87252961E+01 1.23291396E-02-4.66007265E-06 7.77713938E-10-4.76289198E-14 2
2.08429983E+05-6.50383883E+01 4.06491662E+00 6.56230883E-02-8.94845675E-05 3
6.89622187E-08-2.20412080E-11 2.12070809E+05 8.12045063E+00 2.15534791E+05 4
140858-33-0
C11H linear radical SIGMA=1 STATWT=2 IB=372 Nu=3321,2237,2210,2165,2106,
2050,1346,1204,968,675,346,625(2),541(1),516(2),473(2),412(2),331(2),246(2),
162(2),88(2) HF298=1530 +/-45. kJ REF=Dorofeeva & Gurvich Thermochim Acta
197,(1992),53. Max Lst Sq Error Cp @ 1300 K 0.44%.
C11H T11/07C 11.H 1. 0. 0.G 200.000 6000.000 C 133.12564 1
2.14528759E+01 1.21382334E-02-4.48845641E-06 7.38741485E-10-4.48224972E-14 2
1.76328553E+05-7.60462962E+01 1.36746123E+00 1.09201636E-01-1.98845543E-04 3
1.80917454E-07-6.28444360E-11 1.80183206E+05 1.84543060E+01 1.84015655E+05 4
78950-25-1
C11HN Undecanepentaynenitrile HC10-CN linear SIGMA=1 STATWT=1 IB=495.77
Nu=3330,2256,2218,2204,2177,2146,2116,1340,1172,933,647,331,624(2),490(2),
440(2),425(2),392(2),337(2),290(2),207(2),135(2),73(2),22(2) HF298=1270.+/-100.
kJ REF=Dorofeeva & Gurvich 178,(1991),273 Max Lst Sq Error Cp @ 1300 K 0.44%.
HC11N T11/07H 1.C 11.N 1. 0.G 200.000 6000.000 C 147.13238 1
2.30823937E+01 1.33492935E-02-4.92020936E-06 8.07975292E-10-4.89440913E-14 2
1.44583835E+05-8.18640746E+01 2.73326096E+00 1.17167656E-01-2.22211128E-04 3
2.08432066E-07-7.38513452E-11 1.48308550E+05 1.27724218E+01 1.52745020E+05 4
104680-84-4
C10H7C*O Naphthaldehyde radical STATWT = 2 Ia = 51.315652 Ib = 100.57912
Ic = 151.92712 NU=3128,3126,3118,3114,3107,3099,3097,1809,1622,1584,1562,1507,
1447,1434,1374,1379,1360,1243,1222,1194,1155,1149,1133,1071,1022,994,962,948,
927,905,854,846,791,782,763,727,723,624,612,523,511,494,459,430,392,327,213,178,
170,153,78.3 REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 41.8
kcal REF = Marinov et al, Comb. Sci. Technol, 116-117,(1996),211.
1-C10H7C*O Radic T 7/98C 11.H 7.O 1. 0.G 200.000 6000.000 B 155.17598 1
2.27592940E+01 2.95236092E-02-1.08144575E-05 1.76929286E-09-1.06921871E-13 2
1.06007552E+04-9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05 3
-9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04 4
66-99-9
C10H7CHO Naphthaldehyde Ia = 50.406846 Ib = 104.13646 Ic = 154.54331
Ir = 0.148 ROSYM = 2 V(2) = 4.9 kcal/mole NU=3399,3069,2837,2724,2355,2322,
1945,1811,1775,1713,1631,1588,1579,1517,1460,1411,1404,1373,1347,1252,1221,1218,
1172,1155,1141,1079,1058,1027,971,955,947,921,888,862,806,789,770,758(2),713,
651,616,527,507,492,463,421,389,342,227,206,180,112. REF =NIST Webbook 1997
Hf(298)= 7.3 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 1300 K 0.66%
1-C10H7CHO T 7/98C 11.H 8.O 1. 0.G 200.000 6000.000 B 156.18392 1
2.42593357E+01 3.16036997E-02-1.18467358E-05 1.96728679E-09-1.20096869E-13 2
-7.83388781E+03-1.07718994E+02-3.75140208E-01 6.11007395E-02 4.92528177E-05 3
-1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03 4
N/A (74010-34-7 for 2-Ethynyl-1H-Indene)

C11H8 1-Ethynyl 1-H-Indene SIGMA=1 STATWT=1 IA=39.7311 IB=87.3606
IC=119.4172 No Internal Rotor Nu=3496,3248,3217,3209,3198,3189,3181,2988,
2239,1662(2),1624,1509,1504,1404,1358,1312,1300,1236.5,1214,1192,1180,1144,1092,
1051,1046,982,972,960,941,897,870.5,852,788,753,746.5,722.5,640,620,609,590,554,
509,493,421,378,357,240.5,219,107,83.20 REF=Burcat B3LYP/6-31G(d)
HF298=99.37 kcal REF=Green RMG 2013
C11H8 1-Ethynyl T12/13C 11.H 8. 0. 0.G 200.000 6000.000 B 140.18122 1
2.07862779E+01 3.06761218E-02-1.10873864E-05 1.79807597E-09-1.08007711E-13 2
4.02770719E+04-8.67247863E+01-1.14736767E+00 6.53382081E-02 2.41556204E-05 3
-9.14486432E-08 4.51672639E-11 4.73886308E+04 3.22673016E+01 5.00046401E+04 4
N/A
C11H8 7-Ethynyl-1H-Indene SIGMA=1 STATWT=1 IA=48.9186 IB=73.3239 IC=121.7279
Nu=3494,3238,3215(2),3200,3185,3060,3036,2223,1658,1639,1622,1513,1472,1457,
1408,1357,1299,1261,1257,1203,1189,1153,1125,1085,997,971,961,959,954,907,845,
821,813,744,715,638,630(2),611,556,535,527,455,407,384,365,222,199,125.5,120
REF=Burcat B3LYP/6-31G(d) HF298=93.28 kcal REF=Green RMG 2013 Max Lst Sq
Error Cp @ 200 K 0.58%.
C11H8 7-EthynylI T12/13C 11.H 8. 0. 0.G 200.000 6000.000 B 140.18122 1
2.07396738E+01 3.07482657E-02-1.11200609E-05 1.80405060E-09-1.08393522E-13 2
3.72572334E+04-8.65766576E+01-1.18149551E+00 6.81370698E-02 1.36237599E-05 3
-7.82147869E-08 3.96989883E-11 4.42792934E+04 3.18098012E+01 4.69400506E+04 4
7419-60-5 [F&W notation A2CH2-]

C11H9 1-C10H7CH2* 1- Naphtyl Methylene radical STATWT = 2 Ia = 41.8986174
Ib = 74.3823227 Ic = 116.2722486 Nu=3193,3128,3121,3118,3106,3105,3099,3096,
3094,1610,1559,1537,1500,1486,1439,1433,1395,1362,1347,1282,1230,1214,1168,
1151,1135,1090,1075,1032,943,941,927,907,862,850,834,779,775,753,718,710,701,
619,566,547,493,492,467,436,433,396,303,232,169,95.8 REF = Curran et al,
JPCRD 29,(2000),463 Hf (298)= 65.2 kcal REF = NIST 94 estimate
1-C10H7-CH2* T 7/98C 11.H 9. 0. 0.G 200.000 6000.000 141.19246 1
2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2
2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3
-9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4
N/A
C11H9 1-Naphthyl-3-Methyl Radical 1-C10H6*-3-CH3 SIGMA=1 STATWT=2 IA=42.1205
IB=75.0224 IC=117.1429 Ir(CH3)=0.52443 ROSYM=3 V(3)=~700. cm-1 Nu=3277,
3216,3204.5(2),3190.5(2),3186,3181,3178,1665,1610,1586,1547,1538,1491,1483,1434,
1385,1373,1320.5,1265,1241,1202.5,1189,1171,1125,1110.5,1060.5,984,978,964,946,
890,886,868,811,799.5,783,742,737,722,639,585,566,514,508.5,481,454,449,414,316,
242,174 REF=Burcat B3LYP/6-31G(d) HF298=87.8 kcal REF=NIST 94 Max Lst Sq
Error Cp @ 200 K 0.60%.
C11H9 MeNaphthal T11/13C 11.H 9. 0. 0.G 200.000 6000.000 B 141.18916 1
2.06757697E+01 3.29978114E-02-1.19213860E-05 1.93272353E-09-1.16069177E-13 2
3.42587802E+04-8.79526119E+01-2.07498418E+00 6.80090538E-02 2.63761043E-05 3
-9.53060559E-08 4.65647314E-11 4.17116175E+04 3.57867673E+01 4.41824233E+04 4
N/A
C11H9 1-Methyl-3-Naphthyl Radical 1-CH3-3-C10H6* SIGMA=1 STATWT=2 IA=43.2308
IB=73.5122 IC=116.2217 Ir(CH3)=0.5214 ROSYM=3. V(3)=980. cm-1 Nu=3216,3204,
3190,3185.5(2),3180,3130,3092,3041,1670,1637,1603,1558.5,1525,1514,1487,1465,
1441,1406,1380,1367,1293.5,1514,1487,1465,1441,1406,1380,1367,1293.5,1255,1223,
1195,1174,1100,1084,1073,1054,1005,989,955,889.5,869,856,842.5,784(2),750,713,
619,575,523,514,483.5(2),445,421,282,250,197,172 REF=Burcat B3LYP/6-31G(d)
HF298=87.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.60%.
C11H9 1-Methyl-3 T 1/14C 11.H 9. 0. 0.G 200.000 6000.000 B 141.18916 1
2.01814719E+01 3.36138496E-02-1.21824834E-05 1.97906412E-09-1.19014231E-13 2
3.43958424E+04-8.47491528E+01-3.88506372E-01 5.81359369E-02 4.40837227E-05 3
-1.08470542E-07 5.01122764E-11 4.15155183E+04 2.89467456E+01 4.41824233E+04 4
90-12-0 [F&W notation A2CH3A]

1-C10H7CH3 1-Methyl-Naphthalene Ia= 43.9442164 Ib= 74.3379622 Ic= 117.7309994
Ir = 0.51387 ROSYM = 3 V(3) = 0.01 kcal/mole Nu= 3107,3074,3016,2982,
2956,2978,2749,2321,1924,1856,1820,1795,1744,1680,1601,1512,1470,1447,1398,
(1360),1261,(1252),1211,1166,1109,1102,1084,1077,1049,(1026,1022),960,(948,934,
914,874),858,(846,840),787(2),771,711,699,(616),537,532,490,(462),460,(427,404,
269,241,179,161). REF = NIST Webbook 1997 spectrum HF(298)= 27.75 kcal
REF = Speros & Rossini J. Phys. Chem. 64,(1960),1723. Max Lst Sq Error Cp @
200 K 0.68%
1-C10H7-CH3 T 7/98C 11.H 10. 0. 0.G 200.000 6000.000 B 142.20040 1
2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2
3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3
-1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4
1961-98-4
C11H10 Phenyl-1-Cyclopentadiene C6H5-1-C5H5 SIGMA=1 STATWT=1 IA=27.5177
IB=121.5673 IC=129.1708 Ir(C5H5)=4.9592 ROSYM=2 V(3)=524.6 cm-1 Nu=3247,
3242,3221,3209(2),3199,3191,3181,3173,3005,1662(2),1643,1576,1545,1501,1415,
1371,1360,1322,1261,1232,1214,1210,1192,1133,1122.5,1108,1060,1039,1020,1015,
993,965,953.3(2),945,922,869,859,840,811,776.5,729,721,712,639.5,634,579,507,
417,361,299,288,117,99.4 REF=Burcat B3LYP/6-31G(d) HF298=56.9 kcal NIST 94
Max Lst Sq Error Cp @ 200 K ***1.05%***
C11H10 Phenyl-CPD T10/13C 11.H 10. 0. 0.G 200.000 6000.000 B 142.19710 1
2.04611603E+01 3.59493258E-02-1.30564286E-05 2.12114153E-09-1.27492472E-13 2
1.84334173E+04-8.57209274E+01 1.59197480E+00 3.44021032E-02 1.24037934E-04 3
-2.01415890E-07 8.67315853E-11 2.58905358E+04 2.37537377E+01 2.86330283E+04 4
935459-37-3 (almost)
C11H11 1,2-DiHydro-1-Methyl-2-yl-Naphthalene Radical SIGMA=1 STATWT=2
Nu=3204,3198,3189,3184,3174,3168(2),3131,3118,3044,2969.5,1642,1610,1569,1528,
1510,1507,1479,1449,1414,1398,1367,1325,1298,1284,1241,1210,1186,1181,1147,1103,
1089,1063,1057,988,980,963,947,938,880.5,864,797,791,766,760,723,688,618,569,
515,504,489,470,383,373,279,250.4,201,148.4 REF=Burcat B3LYP/6-31G(d)
HF298=49.946 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 200 K 0.71%
C11H11 1,2-DiH-1MeT 1/14C 11.H 11. 0. 0.G 200.000 6000.000 B 143.20504 1
2.08314261E+01 3.82233295E-02-1.38023261E-05 2.23658412E-09-1.34261849E-13 2
1.47618085E+04-8.93521075E+01-8.20807656E-02 5.52057014E-02 7.09959750E-05 3
-1.42508066E-07 6.37432221E-11 2.23286948E+04 2.80106037E+01 2.51336596E+04 4
N/A
C11H11 1,7-Dimethyl-1-Indenyl Radical SIGMA=1 STATWT=2 IA=51.4149 IB=68.2726
3183,3174,3125,3121,3100,3076.5,3044,3028,1644,1612,1524,1516,1506,1499,1484,
1476.5,1459,1435,1424,1415,1378,1315.5,1277,1239,1207.5,1191,1118,1081,1059.5,
1057,1041,1031,976,960,949,903,877,823,800,767,734,695,643,605,576,558,496.1(2),
479,320.5,315,247,232,214,191 REF=Burcat B3LYP/6-31G(d) HF298=51.22 kcal
REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 1300 K 0.56%.
C11H11 1,7-Dimet T 1/14C 11.H 11. 0. 0.G 200.000 6000.000 B 143.20504 1
2.11522722E+01 3.73911716E-02-1.34779884E-05 2.18136059E-09-1.30833012E-13 2
1.55296613E+04-8.93524923E+01 3.63669337E-01 6.34044111E-02 3.89384204E-05 3
-1.04207585E-07 4.86170672E-11 2.26871645E+04 2.53046515E+01 2.57747576E+04 4
766-47-2
C11H12 1-Methyl-1,2-DiHydroNaphthalene SIGMA=1 STATWT=1 IA=45.9767
IB=78.0980 IC=120.8702 Ir(CH3)=0.52387 ROSYM=3 V(3)=920. cm-1 Nu=3211.5,
3201,3189.5,3186,3174,3166,3119,3112,3068,3048,2989,2973,1710,1659,1626,1538,
1531,1526,1505,1498,1439,1435,1393,1372,1348.5,1331,1314,1251,1226,1218,1196.5,
1192,1154,1131.5,1102.5,1074,1043,1009.5,990,978,944,940.6,901,889,845,804.5,
767.6(2),704(2),575(2),521,486,443,414,403,366,295,244,203,144.6 REF=Burcat
B3LYP/6-31G(d) HF298=24.97+/-4 kcal REF=Green RMG 2013 Max Lst Sq Error Cp
@ 200 K 0.70%.
C11H12 1Me1,2H,NapT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1
2.01743849E+01 4.15193368E-02-1.49951597E-05 2.43000405E-09-1.45873091E-13 2
2.16933155E+03-8.74198222E+01 5.99808450E-01 4.88978926E-02 9.06206699E-05 3
-1.60852932E-07 6.97172537E-11 9.69746212E+03 2.45719543E+01 1.25653201E+04 4
18636-55-0
C11H12 1,1-DiMethyl Indene SIGMA=1 STATWT=1 IA=41.0438 IB=84.6528
3190,3178.5,3171,3127.5(2),3111,3106,3042,3038,1658.5(2),1622,1521,1517.5,
1501.8(2),1498(2),1427,1405(2),1354,1312,1282,1233,1209,1185,1161,1149,1107.5,
1091,1048,1035,982,964.5,958,953,939,905.5,888,862,810,769,752,742,682.5,585.5,
573,562,542,459.5,437,323,305,290,279,253,233 REF=Burcat B3LYP/6-31g(d,p)
HF298=107.11 kJ REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.60%.
C11H12 1,1DiMeIndeT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1
2.10536751E+01 4.00449942E-02-1.44070989E-05 2.32871095E-09-1.39543240E-13 2
2.44208349E+03-9.10808961E+01-2.26720924E-01 6.35295119E-02 5.04598727E-05 3
-1.20062176E-07 5.51802503E-11 9.89165981E+03 2.69678823E+01 1.28823466E+04 4
N/A
C11H12 1,7-DiMethyl Indene SIGMA=1 STATWT=1 IA=51.8718 IB=69.9272
3183,3170,3137,3120.5,3094,3051,3038,2998,1665.5,1637(2),1520,1516(2),1506,1500,
1461,1426.5,1418,1404,1356,1304,1294,1269,1246,1196,1183,1122,1106,1097,1077,
1059,1043,1010,971,967,960,917,902,822,819,786,757,734,652.5,604,581,562,503,
492,465.5,326,299,262,248,203,175 REF=Burcat B3LYP/6-31G(d,p) HF298=99.597 kJ
REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.60%.
C11H12 1,7DiMeIndeT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1
2.08432337E+01 4.03138851E-02-1.45224086E-05 2.34931816E-09-1.40858827E-13 2
1.58108175E+03-8.93362603E+01 9.22866894E-01 5.59335352E-02 6.65184813E-05 3
-1.34430676E-07 5.98989622E-11 8.86502788E+03 2.27120397E+01 1.19765566E+04 4
25601-41-6
C11H20O2 Methyl-9-Decenoate CH2=CH(CH2)7COOCH3 SIGMA=1 STATWT=1 IA=27.9549
Ir(CH2=CH-)=3.28 ROSYM=1 V(3)=640. cm-1 Ir(CH3O-)=2.082 ROSYM=1 V(3)=700.
cm-1 Ir(CH3O-CO-)=13.2174 ROSYM=1 V(3)=270. cm-1 REF=Burcat B3LYP/6-31G(d)
Nu=3232,3172,3148,3139,3132,3097,3077,3073,3068,3063,3055.5,3052,3047,3041,3037,
3023.5(2),3019,3012,3009,1826,1729,1524,1511(3),1499,1497,1495.5(2),1482,1474,
1464,1421,1416,1397,1389,1350,1342,1335,1332,1322,1319,1297,1275,1259,1232,
1215,1202,1193,1178,1140,1115,1082,1078,1062,1051,1036,1027,1009,997,957.5,939,
924,911.5,901,830.5,777,748,732,705,646,579,508.5,493,433,370,347,294,235,220,
179,178,135,125.5,116,109,79.2,58.7,[51.2,44.1,29.0,14.8 internal rotation]
HF298=-448.32 kJ REF=Green RMG 2013 {HF298=-452.3 kJ REF=NIST 94} Max Lst Sq
Error Cp # 6000 K 0.60%.
C11H20O2 MethylD T 3/16C 11.H 20.O 2. 0.G 200.000 6000.000 B 184.27530 1
2.52138587E+01 6.16656086E-02-2.21591758E-05 3.57166594E-09-2.13504549E-13 2
-6.71323945E+04-9.84876077E+01 1.44481813E+01 9.63916917E-04 2.44275593E-04 3
-3.15839660E-07 1.24230421E-10-5.98634146E+04-2.12771750E+01-5.39201949E+04 4
112-37-8
C11H22O2 cis-n-Undecanoic acid C10H21C(O)OH SIGMA=1 STATWT=1 IA=108.8774
cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=2100. cm-1 Nu=3753,3128,3110,3106,3099,
3076,3069,3066,3059,3054,3049(2),3045,3041,3037,3026(2),3021,3016(2),3011(2),
1847,1525,1519(2),1515,1509,154.5(2),1500,1497.7(2),1489,1428,1417,1408(2),1395,
1392,1384,1361,1351,1342,1340,1334,1319,1312,1298,1288,1274,1243,1226,1210,1189,
1142,1112,1098,1088,1083,1059,1044,1036,1014,988(2),945,895,884,864,847,824,793,
752,745,735,727,624,588,508,475,434,362,327,304,270,247(2),209,146,123,112,104,
77,72.43 REF=Burcat B3LYP/6-31G(d,p) HF298=-146.5+/-3 kcal REF=Osmont IJCK
39,(2007),481 {HF298=-618.9 kJ REF=NIST 94} HF298(liq)=-736.2 kJ REF=Webbook
C11H22O2 cis-n-U T 7/09C 11.H 22.O 2. 0.G 200.000 6000.000 B 186.29118 1
2.67727282E+01 6.59158045E-02-2.38175225E-05 3.85739192E-09-2.31367545E-13 2
-8.80420210E+04-1.12283280E+02 1.23468495E+01 5.94755698E-03 2.66411984E-04 3
-3.52501588E-07 1.40292232E-10-7.93901624E+04-1.41239189E+01-7.37212415E+04 4
110-42-9
C11H22O2 Methyl-Decanoate C10H19(O)OCH3 SIGMA=1 STATWT=1 IA=16.1139
IB=611.7382 IC=622.6777 [Ir(CH3)=0.51387 ROSYM=3 V3=640. cm-1]x2
Ir(C2H5)=3.1546 ROSYM=1 V(3)=920. cm-1 Ir(CH3O-)=2.082 ROSYM=1 V(3)=900.
cm-1 Ir(-COOCH3)=13.2174 ROSYM=1 V(3)=1200. cm-1 Nu=98.34,111,124,136,160,
167,179,183,187,246,279,339,357.5,426,486,513,582,705,739.5(2),752,786,841,902,
904.5,908,981,999,1006,1031,1050(2),1069,1073.5(2),1099,1149.5(2),1185.5,1206,
1224,1227,1254,1260,1297(2),1330,1337,1341,1346,1356.5(2),1375,1407,1425,1428,
1432,1441,1493.2(2),1514(2),1517.3(3),1526(2),1529,1534,1541,1546,1826.5,3011,
3014(3),3025,3032(3),3039.5,3043.2(3),3055,3064,3071,3074.5(2),3098,3106,3110,
3147,3179,[25.35,32.53,36.62,60.96,73.38 int rot] REF=Burcat B3LYP/6-31G(d)

HF298=-584.1+/-12.5 kJ REF=Osmont Catoire Golckap IJCK 39,(2007),481
{HF298=-607.1+/-0.5 kJ REF=Freedman Bagby et al M.O.JAOCS 66(11),(1984),1601}

C11H22O2 MeDecanoaT 9/15C 11.H 22.O 2. 0.G 200.000 6000.000 B 186.29118 1
2.56955245E+01 6.60112903E-02-2.36865362E-05 3.81439655E-09-2.27872656E-13 2
-8.38134569E+04-1.03948341E+02 1.35951758E+01 1.51436946E-02 2.16662053E-04 3
-2.87020812E-07 1.13226691E-10-7.63776173E+04-2.10873640E+01-7.02506822E+04 4
55101-35-4
C11H23-1 n-Undecyl-1 REF=NIST 94 up to 1500 K extrapolated using Wilhoit's
polynomials 1600-5000 K. HF298=-64.4 kJ {HF298=-65.98 kJ REF=Greene RMG 2013}
C11H23 UNDECYL-1 T 4/16C 11.H 23. 0. 0.G 298.150 5000.000 E 155.30032 1
2.91374528E+01 5.77344905E-02-2.13302911E-05 3.71660663E-09-2.46830710E-13 2
-2.22963797E+04-1.17498165E+02 3.20066059E+00 9.25079059E-02 2.21228799E-05 3
-9.49158706E-08 4.60958524E-11-1.28411028E+04 2.64586687E+01-7.74549553E+03 4
1120-21-4
N-C11H24 UNDECANE REF=TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S
POLYNOMIALS. HF298=-64.60 kcal
N-UNDECANE T 5/99C 11.H 24. 0. 0.G 200.000 6000.000 C 156.31156 1
3.41070654E+01 5.07865991E-02-1.73797396E-05 2.76048145E-09-1.64248726E-13 2
-4.88486250E+04-1.47546600E+02 1.67589055E+01-1.35771822E-02 3.08216871E-04 3
-4.00562662E-07 1.59274225E-10-3.89076869E+04-3.15628516E+01-3.25077966E+04 4
112-42-5
C11H24O 1-Undecanol C11H23OH NIST 94 data to 1000 K extrapolated to 5000 K using
Wilhoit's Polynomials HF298=-100.4 kcal {HF298=-100.9 kcal REF=Zavitsas et al
JOC 75,(2010),6502} Max Lst Sq Error Cp @ 700 & 1000 K 0.44%
C11H24O 1-undeca T11/10C 11.H 24.O 1. 0.G 298.150 5000.000 E 172.30766 1
2.83483225E+01 6.49591900E-02-2.40242971E-05 4.18478825E-09-2.78079701E-13 2
-6.49916636E+04-1.10733231E+02 2.32573613E+00 1.08965856E-01-1.10003509E-05 3
-5.95482286E-08 3.21188568E-11-5.58598588E+04 3.16508936E+01-5.05229532E+04 4
140841-49-2
C11N CyanoUndecyl Radical *C10-CN SIGMA=1 STATWT=2 IB=490. Nu=2329,2325(2),
2312,2299,2255,1344,1186,954,667,343,488(2),364(2),354(2),350(2),322(2),287(2),
206(2),137(2),75(2),28(2) HF298=1500.+/-150. kJ estim REF=Dorofeeva & Gurvich
Thermochim. Acta 197,(1992),53 Max Lst Sq Error Cp @ 1300 K 0.44%.
C11N Cyanoundecy T11/07C 11.N 1. 0. 0.G 200.000 6000.000 C 146.12444 1
2.19552035E+01 1.17600198E-02-4.36484250E-06 7.19810622E-10-4.37223031E-14 2
1.72807909E+05-7.41286382E+01 5.58922724E+00 9.87215360E-02-1.93152416E-04 3
1.85919095E-07-6.70509731E-11 1.75723948E+05 1.37450899E+00 1.80407504E+05 4
140415-80-1
C12 linear singlet SYMNO=2 STATWT=1 IB=469.7074 Nu=2215,2185,2124,2006,1997,
1827,1573,1293,998,994,907,867,776,692,684,620,570,525,433,399,350,305,280,227,
217,149,144.5,82.19,80.0,31.65 REF=Elke Goos B3LYP/6-31G(d) HF0=453.+/-3. kcal
REF=Burcat linear extrapolation of C5-C11 {HF298=309.9 kcal REF=NIST 94} Max
C12 linear singletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 B 144.12840 1
2.07582392E+01 1.33209845E-02-5.04845835E-06 8.43988026E-10-5.17485840E-14 2
2.22294125E+05-7.44917729E+01 4.11713131E+00 7.44613365E-02-1.03688590E-04 3
8.11766777E-08-2.62435509E-11 2.26400288E+05 8.41102898E+00 2.30169333E+05 4
140415-80-1
C12 linear triplet SIGMA=2 STATWT=3 IB=469.4454 Nu=2210,2186,2112,2001,1983,
1817.5,1570,1292,998,901(2),797.4(2),684,636.7(2),533.8(2),414.4(2),351,
296.2(2),221(2),146.8(2),80.58(2),30.31(2) REF=Elke Goos B3LYP/6-31G(d)
HF0=465.+/-3. kcal REF=Burcat linear extrapolation of C2-C10 Max Lst Sq
Error Cp @ 1300 K 0.50%
C12 linear TripletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 B 144.12840 1
2.09468283E+01 1.31410541E-02-4.98096867E-06 8.32784821E-10-5.10651127E-14 2
2.28318550E+05-7.42485558E+01 3.77676176E+00 7.82630274E-02-1.13361504E-04 3
9.10352536E-08-2.98249057E-11 2.32458625E+05 1.08023269E+01 2.36227494E+05 4
N/A
C12D9 O-BIPHENYL RADICAL D9 STATWT=2 SIGMA=1 IA=33.21 IB=170.83 IC=194.34
IR=8.285 ROSYM=2 V(2)=1500 cal NU=2287,2280,1571,1412,1188,960,869,835,688,300,
2286,2218,1531,1328,1266,1010,826,790,565,110,832,744,627,540,466,160,790,652,
346,2288,2284,2281,1568,1346,983,846,816,590,2285,2279,1566,1345,1272,1070,840,
835,589,355,775,646,539,500,393,232,660,300 HF298=386.5 KJ REF=BURCAT ZELEZNIK
& MCBRIDE NASA TM-83800 1985 Max Lst Sq Error Cp @ 1300 K 0.66%
O-C12D9 Biphenyl T 1/10C 12.D 9. 0. 0.G 200.000 6000.000 B 162.25532 1
2.90782056E+01 3.03358844E-02-1.15655516E-05 1.94001026E-09-1.19199100E-13 2
3.35774001E+04-1.29481885E+02-5.22993331E+00 1.21119874E-01-9.03793429E-05 3
1.95114373E-08 4.64731487E-12 4.34186486E+04 4.90844779E+01 4.64850003E+04 4
1486-01-7
C12D10 BIPHENYL D10 STATWT=1 SIGMA=4. IA=34.79 IB=171.43 IC=196.03
IB=8.697 ROSYM=2 V(2)=1500. cal NU=SAME AS FOR C12D9 AND ADDITIONAL 2284,
952,783 HF298=138.41 KJ REF=BURCAT ZELEZNIK & MCBRIDE NASA-TM-83800 1985.
C12D10 Biphenyl T12/09C 12.D 10. 0. 0.G 200.000 6000.000 B 164.26942 1
2.98176585E+01 3.24490116E-02-1.23507696E-05 2.06973935E-09-1.27092748E-13 2
3.26535939E+03-1.36506693E+02-5.89373392E+00 1.24809073E-01-8.68838863E-05 3
1.13987406E-08 8.42835415E-12 1.35977538E+04 4.98368352E+01 1.66468018E+04 4
140841-48-1
2075,2048,1301,1134,900,622,318,624(2),541(2),520(2),484(2),432(2),361(2),
306(2),216(2),140(2),75(2),28(2) HF298=1670.+/-50 kJ REF=Dorofeeva & Gurvich
Thermochim Acta 197,(1992),53. Max Lst Sq Error Cp @ 1300 K 0.45%.
C12H linear T11/07C 12.H 1. 0. 0.G 200.000 6000.000 C 145.13634 1
2.30806117E+01 1.34206335E-02-4.96333240E-06 8.16922532E-10-4.95654519E-14 2
1.92591470E+05-8.29343931E+01 1.27723160E+00 1.20980448E-01-2.23986699E-04 3
2.06179835E-07-7.21455457E-11 1.96701199E+05 1.91995806E+01 2.00853688E+05 4
32597-33-4
C12H2 Dodecahexayne linear SIGMA=2 STATWT=1 IB=492. Nu=3321(2),2238,2174,
2059,1300,896,316,2214,2120,2044,1131,619,625(4),542(2),482(2),354(2),213(2),
73(2),520(2),428(2),310(2),137(2),27(2) HF298=1340+/-100. kJ REF=Dorofeeva &
Gurvich Thermochim. Acta 278,(1991),273 Max Lst Sq Error Cp @ 1300 K 043%.
C12H2 T11/07C 12.H 2. 0. 0.G 200.000 6000.000 C 146.14428 1
2.39896191E+01 1.50480758E-02-5.49346013E-06 8.96602897E-10-5.40893491E-14 2
1.52533908E+05-8.93766685E+01-1.43788613E-01 1.34590515E-01-2.47397494E-04 3
2.25496083E-07-7.81585665E-11 1.57001800E+05 2.34002099E+01 1.61164037E+05 4
58802-20-3
C12H4OCl4 2,3,6,7 Tetra-Chloro-Dibenzo-Furan SIGMA=1 IA=96.411819
IB= 613.4173648 IC=709.82918 NU=3052(3),3051,1623,1595,1584,1551,1488,1473,
1412,1379,1330,1311,1262,1244,1232,1215,1125,1099,1036,981,975,948,926,903,836,
822,796,777,760,732,709,685,676,654,629,577,565,506,473,442,407,392,369,330,282,
260,234,218,186,173,168,126,118,58,53 REF=Dorofeeva private communication
HF298=-50.+/-10. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data (1999)
44,516-523. Max Lst Sq Error Cp @ 1300 K 0.50 %.
C12H4Cl4O 2367 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 B 305.97036 1
3.37203056E+01 2.59531836E-02-9.73623386E-06 1.61792141E-09-9.88243946E-14 2
-1.99774739E+04-1.46328547E+02 8.35008122E-01 1.05239112E-01-5.23532685E-05 3
-2.50611331E-08 2.27966335E-11-1.04387906E+04 2.60267825E+01-6.01358348E+03 4
64560-17-4
C12H4Cl4O 2,4,6,8 Tetra-Chloro-Dibenzo-Furan SIGMA=2 IA=197.9089427
IB=445.5922441 IC=653.5011868 NU=3053(2),3051,3050,1624,1588,1582,1542,1489,
1474,1404,1378,1333,1309,1265,1254,1244,1214,1129,1086,1000,967,952,910,890,884,
879,851,825,815,769,768,742,701,683,640,574,568,568,547,401(2),392,386,367,363,
315,231,219,209,194,170,166,145,105,78,39 REF=Dorofeeva private communication
HF298=-58.+/-10. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data (1999)
44,516-523. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K
0.50 %.
C12H4Cl4O 2468 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 B 305.97036 1
3.37653037E+01 2.59089918E-02-9.71934006E-06 1.61507981E-09-9.86493891E-14 2
-2.09499311E+04-1.46904227E+02 1.21277591E+00 1.03027906E-01-4.71999359E-05 3
-3.02796418E-08 2.47102816E-11-1.14514343E+04 2.40113931E+01-6.97575684E+03 4
33423-92-6 and 42430-90-0

C12H4O2Cl4 1,3,6,8 Tetra-Chloro-Dibenzo-Dioxin SIGMA=2 STATWT=1 IA=179.4697
IB=533.1979 IC=712.6965 NU=3249(2),3247(2),1670,1652,1619(2),1516,1511,1459,
1444,1355,1340,1327,1270,1249,1243,1218,1196,1115.5(2),989,964,867.5(2),866,
857,852(2),826,702(2),682,669,590,576(2),564,538,535,486,463,409,402,371,357,
351,298,248,223,203,198,159,156,155,128,105,49,21 HF298=-174.10 kJ HF0=-158.93
REF=Janoshck Comb. & Flame 145,(2006),282 {HF298=-173.0+/-15. kJ
REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data 44,(1999),516-523.
HF298=128.7+/-17 kJ REF= Dorofeeva et al. JPC 107 (2003) 2848} Max Lst Sq Error
Cp @ 1300 K 0.49 %.
C12H4Cl4O2 1368 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 B 321.96976 1
3.55053985E+01 2.68390630E-02-1.00113651E-05 1.65787133E-09-1.01035932E-13 2
-3.54737800E+04-1.53759005E+02 1.29813987E+00 1.15771869E-01-7.76579930E-05 3
2.21455916E-09 1.22633571E-11-2.57960988E+04 2.41502142E+01-2.09392977E+04 4
62470-53-5
IB=533.1301 IC=707.2904 NU=3248(2),3246(2),1669,1652,1625,1613,1519,1509,
1459,1442,1355,1339,1327,1273,1250,1240,1220,1193,1116(2),994,946,897,866(2),
852,851(2),790,772,682,669,639,589,576(2),567,541,535(2),421,416,392,383,363,
343,300,257,215,208,187,162,161,145,141,103,43,24 HF298=-174.13 kJ HF0=-158.96
REF=Janoshck Comb. & Flame 145,(2006),282 {HF298=127.5 kJ REF= Dorofeeva et
al. JPC 107 (2003) 2848} Max Lst Sq Error Cp @ 1300 K 0.49 %.
C12H4Cl4O2 1379 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 B 321.96976 1
3.55069442E+01 2.68393811E-02-1.00118671E-05 1.65799366E-09-1.01044957E-13 2
-3.54788626E+04-1.53818727E+02 1.29548075E+00 1.15738400E-01-7.75000794E-05 3
2.00768429E-09 1.23499211E-11-2.57984538E+04 2.41214720E+01-2.09429058E+04 4
1746-01-6
IB=752.11956 IC=847.4184 NU=3235.5(4),1683,1648,1629,1613,1531,1519,1427,1401,
1349,1346,1320,1269,1261,1244,1192,1188,1135,1132,992,938,900,884(2),852(2),794,
762,693,668,664,652,645,625(2),559,542,499,459,451,448,392.5(2),382,328,286,258,
230,222,200,185.3,173,138.3,113.35(2),49.43,20.07 REF=Mhin, Choi & Choi JACS
123, (2001),3584-supplement. { HF298=-164.0+/-15. kJ REF=Dorofeeva, Iorish,
Moiseeva J. Chem. Eng. Data (1999) 44,516-523.} HF298=136.1+/-10. kJ REF=
DOROFEEVA et al JPC 107 (2003),2848 Max Lst Sq Error Cp @ 1300K .49 %.
C12H4O2Cl4 2378 T 8/03C 12.H 4.O 2.CL 4.G 200.000 6000.000 C 321.97336 1
3.55551539E+01 2.68113836E-02-1.00051732E-05 1.65726833E-09-1.01016088E-13 2
-3.09230657E+04-1.55001248E+02 8.42161972E-01 1.18543424E-01-8.34715750E-05 3
7.54873814E-09 1.04548677E-11-2.11713374E+04 2.51859725E+01-1.63689742E+04 4
591755-80-5
C12H4Cl4O3 Dibenzo-p-Dioxine 1,3,6,8-tetrachloro-2-ol SIGMA=1 STATWT=1
Ia=183.06492 Ib=587.55552 Ic=770.61573 Ir(OH)==0.13643 V(2)=1116.8 cm-1
ROSYM=2 Nu=3855,3062,3058,3057,1800,1795,1766,1761,1637,1611,1598,1555,1512,
1426,1404,1337,1330,1326,1289,1241,1174,1114,1105,1033,957,940,932,922,902,839,
800,768,729,725,690,661,626,587,565,535,527,514,452,403,401,378,362,343,314,
299,289,274,203(2),198,169,158.4,149.2,112.4,106.3,92.9,41.9 REF=PM3
HF298=-295.37 kJ REF=DOROFEEVA J.CEData 44,(1999),516 + Bozzelli's increments
Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.51%.
C12H4Cl4O3 1368 T 7/02C 12.H 4.O 3.CL 4.G 200.000 6000.000 B 337.97276 1
3.65131711E+01 2.81939174E-02-1.05065989E-05 1.73890011E-09-1.05936213E-13 2
-5.03536098E+04-1.58210338E+02 1.91091018E+00 1.26862273E-01-1.12283816E-04 3
4.42202105E-08-4.87612341E-12-4.08260774E+04 2.00659755E+01-3.55246431E+04 4
177182-71-7
C12H4Cl5O2 Radical 2',4,4',6,6'-pentachlorosporol[1,3-benzodioxole-2,1'-
cyclohexa[2,5]diene]-4'-yl SIGMA=1 STATWT=2 IA=192.7335 IB=640.2686
IC=650.6940 Nu=3255,3246,3238,3237,1664,1651,1595,1515,1492,1457,1385,1384,
1387,1282,1268,1236,1218,1160,1132,1117,1102,1051,988,904,885,883,872,857,840,
835,809,787,760,701,674,646,580,579,565,535,524,523,457,421,412,384,370,346,300,
262,256,251,212,193,188,183.158,141,140,101,53,27,23 HF298=-95.55+/-10. kJ
REF=Janoshck Comb & Flame 145,(2006),282 G3MP2B3 calc {HF298=-50.2 kJ AM1 UHF
REF=Tuppurainen Chemosphere 32,(1996),1349} Max Lst Sq Error Cp @ 1300 0.46%.
C12H4CL5O2 radicalT 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 B 357.42246 1
3.90488533E+01 2.63532964E-02-9.83705879E-06 1.62981266E-09-9.93615690E-14 2
-2.71547701E+04-1.68020684E+02 2.17883527E+00 1.25031549E-01-8.92998192E-05 3
6.87135977E-09 1.23136174E-11-1.69292741E+04 2.28710780E+01-1.14919580E+04 4
574003-31-9
C12H4O2Cl5 2,4-dichloro-phenoxy-1'3'5'-trichloro-phenyl-6-2'-ether Radical
Cl2C6H2(O*)-O-C6H2Cl3 SIGMA=1 STATWT=2 IA=210.7749 IB=661.5680
IC=673.9480 [Ir(tcb)=84.51393 Ir(dcp)=74.007 (V(2)=1116. cm-1)x2 REF=PM3]
Nu=3249,3247,3242,3241,1624,1609,1599,1547,1494,1484,1451,1423,1381,1336,1316,
1274,1242,1231,1175,1151,1099,1097,971,877,872,870,868,865,850,814,791,742,736,
705,641,580,572,566,523,505,483,455,434,404,377,376,345,321,310,286,223,210,198,
195,186,152,148,136,92,82,34 HF298=125.9 kJ REF=Janoshck Comb & Flame 145,
(2006),282 {HF298=-30.62+/-6. kcal REF=NIST 94 est+ Dorofeeva 1,3-Cl
correction Burcat et al JPCRD 32 (2003),443} Max Lst Sq Error Cp@ 1300 K 0.44%.
C12H4CL5O2 Radic T 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 B 357.42246 1
3.86927487E+01 2.46951402E-02-9.19368398E-06 1.52063929E-09-9.26000752E-14 2
-3.03897231E+04-1.61484909E+02 3.06138139E+00 1.26333861E-01-1.06851676E-04 3
3.01580152E-08 2.92066254E-12-2.07870486E+04 2.15390241E+01-1.51422032E+04 4
574003-32-0
C12H4O2Cl6 2,4,6 trichloro-cyclohexa-3,5-diene-1-quinol-2,2-1',3',5' trichloro-
phenyl-ether SYMNO=1 STATWT=1 IA=263.4686 IB=634.0764 IC=694.3572
[Ir(TCP)=72.5050 Ir(TCP-O-)=133.1776 ROSYM=2 (V(2)=1116. cm-1)x2 REF=PM3]
NU=3249(2),3248,3235,1793,1693,1620(2),1620,1603,1478,1421,1372,1333,1312,1275,
1238,1229,1159,1154,1135,1098,1063,939,919,880,869,867,855,815,812,802,764,731,
703,638,621,579,569,545,527,476,448,436,404,378,376,359,348,335,322,292,223,209,
206,196,190,171,159,154,141,107,89,58,37 HF298=-201.95+/-10 kJ REF=Janoshck
Comb & Flame 145,(2006),282 {HF298=~-35.0 kcal REF=PM3 + PM3-UHF HF very rough
estimation. Burcat et al JPCRD 32 (2003),443} Max Lst Sq Error Cp @ 1300 K .42%
C12H4CL6O2 tric T 6/06C 12.H 4.O 2.CL 6.G 200.000 6000.000 B 392.87516 1
4.14556431E+01 2.49088520E-02-9.27108761E-06 1.53320420E-09-9.33551984E-14 2
-4.03861398E+04-1.74310475E+02 3.28452396E+00 1.41318786E-01-1.38658405E-04 3
5.99058625E-08-7.31751084E-12-3.04392153E+04 1.99984853E+01-2.42888637E+04 4
244037-23-8
C12H4CL6O2 C6HCL3OH-C6HCL3OH 2,4,6,2',4',6'-hexachloro-biphenyl-3,3'-diol.
SIGMA=2 IA=225.75674 IB=649.18009 IC=662.57204 (Ir(OH)=0.14248 ROSYM=2
V(2)=1116.8 cm-1)x2 Ir(tcp-tcp)=66,590 ROSYM=2 V(2)=1116 cm-1 NU=3622,3617,
3005,3003,1776,1751,1737,1732,1657,1566,1563,1539,1484,1431,1418,1382,1265,1263,
1227,1182,1167,1125,1081,955,953,905,818,814,802,773,730,726,700,694,628,612,
609,596,561,543,539,455,413,392,378,370,358(2)327,326,303,300,234,198,195,188,
168,167,138.7,106.3,105.7,93.3,90.8 HF298=-76.94+/-8.kcal REF=THERM ESTIMATE.
Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.45%
C12H4CL6O2 T 7/02C 12.H 4.CL 6.O 2.G 200.000 6000.000 B 392.87876 1
4.05461312E+01 2.56337627E-02-9.51429616E-06 1.57080093E-09-9.55422998E-14 2
-5.44633251E+04-1.75242091E+02 1.01096879E+00 1.60030359E-01-1.94327598E-04 3
1.24220560E-07-3.27934340E-11-4.46448886E+04 2.31584095E+01-3.87174903E+04 4
591755-81-6
C12H5Cl3O3 DIBENZO-DIOXINE-2,4,7-TRICHLORO-9-OL SIGMA=1 STATWT=1 IA=139.99955
IB=516.76912 IC=656.57445 Ir(OH)=0.1425 V(2)=1116. ROSYM=2 NU=38804,3129,
3053,3041,1811,1802,1770,1763,1663,1629,1597,1552,1485,1448,1412,1385,1353,1344,
1311,1277,1202,1169,1144,1109,1003,945,933,926,921,908,898,854,763,732,721,713,
621,580,569,567,563,533,531,501,463,392,368,356,344,302,271,257,205(2),195,173,
172,154.2,119.3,113.1,53.9 REF=PM3 calc HF298=-348.99 kJ REF=Dorofeeva
J.CEData,44,(1999),516 + Bozzelli's increments. Burcat et al JPCRD 32 (2003),443
C12H5OCl3O3 T 7/02C 12.H 5.O 3.CL 3.G 200.000 6000.000 B 303.52800 1
3.39369877E+01 3.03479314E-02-1.12471012E-05 1.85475240E-09-1.12714824E-13 2
-5.61302876E+04-1.47572708E+02 1.31429187E+00 1.16707532E-01-8.54167896E-05 3
1.75329916E-08 4.64182974E-12-4.68346313E+04 2.20874195E+01-4.19733021E+04 4
591755-82-7
C12H5Cl4O2 Radical 2,4-dichlorophenoxy-1'4'-dichlorophenyl-6-2'-ether STATWT=2
SIGMA=1 IA=187.95423 IB=618.62154 IC=651.94394 Ir(dcp)=79.988 ROSYM=2
V(2)=1116 cm-1. Ir(dcb)=48.609 ROSYM=2 V(2)=1116 cm-1 NU=3069,3060,3054,
3048,3036,1879,1773,1760,1674,1644,1576,1523,1432,1409,1382,1312,1300,1273,1186,
1170,1159,1128,1095,1065,994,974,935,928,913,905,879,857,787,768,745,722,664,
617,571,540,534,502,482,444,410,393,391,368,343,320,284,257,214,195,174,161,155,
130,111,52.4,33.79 REF=PM3 HF298=-20.44+/-6 kcal REF=NIST 94 estimate +
Dorofeeva's 1,3-Cl increments. Burcat et al JPCRD 32 (2003),443 Max Lst Sq
Error Cp @ 1300 K 0.49%.
C12H5CL4O2 RAD T 7/02C 12.H 5.O 2.CL 4.G 200.000 6000.000 B 322.98130 1
3.52447272E+01 2.79218605E-02-1.03851978E-05 1.71610191E-09-1.04418334E-13 2
-2.45877120E+04-1.44677645E+02 3.38993539E+00 1.11904345E-01-7.74499372E-05 3
6.65933244E-09 9.88939812E-12-1.56038201E+04 2.07711496E+01-1.02857486E+04 4
N/A
C12H5Cl4O3 Benzo-p-Dioxine-hexa-3,5,-diene-2-yl-1-ol-1,3,6,8-tetrachloro Radical
STATWT=2 SIGMA=1 IA=190.5625 IB=565.80715 IC=723.24222 IR(OH)=0.1364
ROSYM=2 V(2)=1116. cm-1 NU=3887,3068,3061,3057,3056,1788,1784,1775,1672,1608,
1565,1497,1440,1412,1379,1361,1327,1317,1274,1247,1194,1173,1125,1103,1101,993,
943,930,925,913,885,878,855,765,731,712,685,621,607,566,564,541,536,511,485,460,
414,401,373,352,343,303,294,275,247,217,194,177.4,168.6,153.4,131,108.2,98.9,
78.9,31.5 REF=PM3-UHF HF=-103.35+/-15. kcal very rough estimation combination
Dorofeeva J.CEData,44,(1999),516 + Bozzelli's increments. Burcat et al JPCRD 32
(2003),443 Max Lst Sq Error Cp @ 1300 K 0.49%
C12H5CL4O3 Rad T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 B 338.97710 1
3.78627024E+01 2.95127522E-02-1.09455092E-05 1.80598949E-09-1.09795646E-13 2
-6.73987047E+04-1.64422619E+02 1.68663349E+00 1.30749832E-01-1.08062036E-04 3
3.28510707E-08 9.00638451E-13-5.74323575E+04 2.21930259E+01-5.20074424E+04 4
591768-88-6 ?
C12H5Cl4O3 Benzo-p-Dioxine-hexa-1,4-diene-2-yl-1,3,6,8-tetrachloro Radical
STATWT=2 SIGMA=1 IA=187.92913 IB=582.17979 IC=756.07331 IR(OH)=0.1364
ROSYM=2 V(2)=1116. cm-1 NU=3888,3062,3059,3051,2852,1791,1785,1745,1653,1616,
1565,1514,1415,1370,1359,1348,1335,1325,1308,1301,1204,1174,1111,1090,1044,1014,
1011,953,941,922,917,900,839,804,735,727,716,666,623,623,620,576,566,535,512,
474,449,401,372,365,349,344,309,274,264,227.9,203.6,198.2,191.8,166.3,155.9,
148.6,119.2,92.1,58.29,43.59 REF=PM3 HF298=-76.91+/-15. kcal very rough
estimate from Dorofeeva J.CEData,44,(1999),516 + Bozzelli's increments. Burcat
et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.49%
C12H5O3CL4 DOH2 T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 B 338.97710 1
3.77083528E+01 2.97513020E-02-1.10549800E-05 1.82623859E-09-1.11115340E-13 2
-5.41069240E+04-1.63825524E+02 2.53394872E+00 1.22701309E-01-8.73952730E-05 3
1.16842390E-08 8.59557448E-12-4.41665971E+04 1.89081184E+01-3.87023938E+04 4
94888-09-2
C12H5Cl5O2 2,4-dichloro-phenol-trichloro-1',3',5'-phenyl-6-6'ether
Cl2C6H2(OH)-O-C6H2Cl3 SIGMA=1 STATWT=1 IA=229.0456 IB=614.6635
IC=700.9105 [Ir(tcb)=84.797 Ir(dcp)=73.905 Ir(OH)=0.1364 (V(2)=1116.cm-1)x3
REF=PM3] Nu=3692,3249(2),3246(2),1648,1623,1619,1599,1517,1478,1448,1421,
1362,1321,1311,1280,1257,1232,1174,1154,1117,1099,955,887,883,871,869,865,
855,808,767,749,707,700,634,595,577,571,548,523,491,446,436,432,407,379,376,351,
332,298,279,237,208,206,200,190,158,145,143,111,88 HF298=-265.59 kJ
REF=Janoshck Comb & Flame 145,(2006),282 {HF298=-59.79+/-5. kcal REF=NIST 94
est + Dorofeeva 1,3-Cl correction + Bozzelli ortho-Cl-OH correction. Burcat et
al JPCRD 32 (2003),443} Max Lst Sq Error Cp @ 1300 K 0.42%.
C12H5CL5O2 PD G T 6/06C 12.H 5.O 2.CL 5.G 200.000 6000.000 B 358.43040 1
3.93301185E+01 2.59457621E-02-9.55020170E-06 1.56833926E-09-9.50503885E-14 2
-4.74285426E+04-1.68151046E+02 8.48844554E-01 1.44016817E-01-1.41332334E-04 3
6.10017313E-08-7.33609050E-12-3.74655584E+04 2.74873182E+01-3.19429527E+04 4
133617-92-2 ??
C12H6Cl2O 1,6 DiChloroDibenzoFuran SIGMA=1 STATWT=1 IA=93.59345 IB=245.04105
IC=338.6345 NU=3237,3230,3224,3220,3202,3200,1677,1645,1632,1620,1524,1511,
1462,1454,1394,1370,1307,1282,1264,1226,1199,1172,1166,1093,1084,1050,972,967,
941,907,893,865,861,795,785,750,729,710,673,593,589,577(2),540,506,487,411,386,
336,330,304,228,180,179,133,99,66 HF298=5.2+/-24.7 kJ HF0=25.245 kJ
REF=Zhu & Bozzelli JPCRD 32,(2003), 1713-1735. Max Lst Sq Error Cp @ 1300 K .53%
1,6-dichlorodibe T03/04C 12.H 6.CL 2.O 1.G 200.000 6000.000 B 237.08084 1
2.81578763E+01 3.03232866E-02-1.11703384E-05 1.83469653E-09-1.11185273E-13 2
-1.18306517E+04-1.22613443E+02-2.21247366E-01 8.28615357E-02 5.27378281E-06 3
-8.18593533E-08 4.29796179E-11-2.89667449E+03 2.97876049E+01 6.25412682E+02 4
38178-38-0
C12H6Cl2O2 1,6-DiChloroDibenzoDioxin SIGMA=2 STATWT=1 IA=100.29268
IB=291.14376 IC=391.43551 NU=3232(2),3225(2),3208,3207,1673,1660,1630,1625,
1529,1516,1506,1488,1366,1340,1336,1277,1252,1250,1215,1196,1175,1165,1096,1090,
964,959(2),924,892,891,857,830,775,774,705,693,681,666,617,558,550,546,537,533,
517,432,415,367,356,307,280,248,214,174,155,136,57,31 HF298=-89.3+/-26.6 kJ
HF0=-67.92+/-26.6 kJ REF=Zhu & Bozzelli JPCRD 32,(2003),1713 {HF298=-86.2+/-
30.0 kJ REF=Dorofeeva & Youngman JPC-A,107,(2003),2848} Max Lst Sq Error Cp @
1300 K 0.53 %.
C12H6CL2O2 T02/04C 12.H 6.CL 2.O 2.G 200.000 6000.000 B 253.08024 1
3.05265612E+01 3.09553854E-02-1.14148452E-05 1.87613213E-09-1.13750031E-13 2
-2.40176018E+04-1.33835136E+02-4.61821759E-01 9.62418938E-02-2.03839914E-05 3
-5.84410503E-08 3.48744532E-11-1.46011026E+04 3.07817718E+01-1.07402601E+04 4
70870-59-6
C12H6Cl4O2 2,4-Dichlorophenol-6-2'-1',4'-Dichlorophenyl Ether SIGMA=1 STATWT=1
IA=182.571414 IB=604.682426 IC=676.9218 Ir(dcp)=48.6075 Ir(dcb)=79.9177
Ir(OH)=0.1369 (V(2)=1116 cm-1)x3 NU=3854,3071,3062,3061,3055,3046,1780,1773,
1769,1761,1622,1581,1566,1525,1450,1427,1383,1348,1328,1289,1187,1174,1171,1129,
1106,1067,1001,987,939,936,923,904,895,860,788,746,736,720,663,615,576,563,548,
524,474,442,411,399,392,375,353,321,302,268,258,221,199,189,164,154,142,107,85.8
HF298=-49.61 kcal REF=estimated from NIST94 + Dorofeeva & Bozzelli corrections.
Burcat et al JPCRD 32 (2003),443Max Lst Sq Error Cp @ 1300 K 0.48%.
C12H6CL4O2 T 7/02C 12.H 6.O 2.CL 4.G 200.000 6000.000 C 323.98564 1
3.56559433E+01 2.93270279E-02-1.07879184E-05 1.77037207E-09-1.07228492E-13 2
-3.94205538E+04-1.49929054E+02 2.02056763E+00 1.25248291E-01-1.05426156E-04 3
3.37523170E-08 2.63176879E-13-3.02692977E+04 2.30604963E+01-2.49645788E+04 4
304905-17-7
C12H7 C10H7CC* 1-Ethynyl Naphthalene Radical STATWT = 2 Ia = 56.378083
Ib = 87.350853 Ic = 143.58234 NU=3143,3132,3123,3122,3113,3103,3102,1805,
1604,1558,1541,1503,1438,1429,1393,1374,1324,1255,1221,1198,1163,1151,1132,1076,
1030,1015,967,948,934,895,861,848,788,779,755,723,648,628,557,526,523,471,452,
437,411,328,306,184,165,118,92.2 REF = Curran et al. 29,(2000),463.
Hf(298)= 166.1 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.56
1-C10H7-CC* Radi T 7/98C 12.H 7. 0. 0.G 200.000 6000.000 B 151.18758 1
2.28546479E+01 2.94181299E-02-1.07719402E-05 1.76194604E-09-1.06462481E-13 2
7.31301345E+04-9.62295750E+01-1.91438001E-01 6.57353329E-02 2.42664513E-05 3
-9.15358223E-08 4.48817973E-11 8.06649452E+04 2.89829391E+01 8.35842882E+04 4
943317-46-2 [F&W notation A3R5-]

C12H7 5-Acenaphthynyl radical SIGMA=1 STATWT=2 IAIBIC=463. Nu=3224,3204,
3191,3177,3173,3164,3159,1650,1632,1603,1531,1488,1478,1443,1413,1376,1356,1326,
1259,1218,1210,1188,1119,1100,1060,1032,1015,982,943,933,924,867,825,808,795,
778,729,690,674,667,610,561,559,608,472,445,429,380,236,212,155 HF298=525.3 kJ
REF=Blanquart & Pitsch JPC A 111 (2007),6510 G3(MP2) calc {HF298=522.2 kJ
REF=Rossi IJCK 40,(2008),395; HF298=538.27 kJ REF=Burcat PM3 MOPAC 2000}
C12H7 AcenaphtynylT01/08C 12.H 7. 0. 0.G 200.000 6000.000 C 151.18398 1
2.16586138E+01 3.04696316E-02-1.11497201E-05 1.82316781E-09-1.10144488E-13 2
5.28451416E+04-9.73300058E+01-2.23704309E+00 6.20074173E-02 4.69635631E-05 3
-1.20874263E-07 5.68318739E-11 6.08867652E+04 3.38045560E+01 6.31787081E+04 4
208-96-8 [F&W notation A3R5]

C12H8 ACENAPHTHYLENE SIGMA=2 STATWT=1 IAIBIC=463 E-114 HF298=259.7 kJ
REF=DOROFEEVA & Gurvich IVTAN Preprint # 1-263 1989. Nu=3222,3202,3184,3183,
3170,3169,3160(2),1658,1649,1633,1535,1513,1487,1456,1446,1418,1384,1331,1273,
1246,1224,1203,1176,1113,1102,1056,1034,1027,982,974,936,930,918,879,837,817,
786,765,737,696,670,668,616,518,471,456,423,374,227,211,159 REF=Blanquart &
Pitsch JPC A 111,(2007),6510 G3(MP2)B3 calc {HF298=258+/-5.9 kJ REF=NIST
Webbook; HF298=244.2 kJ REF=Rossi IJCK 40,(2008),395; HF298=227.36+/-17. kJ
REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.91 %
C12H8 Acenaphtyl T01/08C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19192 1
2.15561639E+01 3.31444907E-02-1.20903392E-05 1.97278991E-09-1.19007513E-13 2
2.07186570E+04-9.76752478E+01-2.14921587E+00 5.89101361E-02 6.42492047E-05 3
-1.41293714E-07 6.47476866E-11 2.89379865E+04 3.36791245E+01 3.12345526E+04 4
259-79-0
C12H8 Biphenylene SIGMA=4 STATWT=1 IA=29.826 IB=125.0277 IC=154.8542
Nu=3212(2),3205.5(2),3196.5(2),3184(2),1722,1657,1649,1643,1521,1496,1493,1478,
1450,1322,1318,1305,1201,1120,1192,1156,1143,1076,1057,1023,1001,999,971(2),924,
919,903,885,825,784,763,751,737,719,628,615,586,568,466,451,402,382,325,215,150,
108 REF=NIST CCCBDB HF298=417.20+/-1.9 kJ REF=Roux, Temprado et al JPCRD 37,
C12H8 biphenylene T 8/14C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19192 1
2.14943346E+01 3.31238854E-02-1.20651081E-05 1.96677465E-09-1.18566034E-13 2
3.97273863E+04-9.46644256E+01-9.26510662E-01 5.29144662E-02 7.56324038E-05 3
-1.51364316E-07 6.81452776E-11 4.77004412E+04 3.06183525E+01 5.01773406E+04 4
15727-65-8 [F&W notation A2C2HA]

C12H8 C10H7CCH 1-Ethynyl Naphthalene Ia = 57.461762 Ib = 89.485562
Ic = 146.94732 Ir = 0. NU=3413,3132,3129,3120,3117,3107,3099,3096,2142,1621,
1586,1574,1510,1451,1433,1393,1384,1344,1255,1224,1215,1163,1153,1139,1073,1029,
1013,954,938,922,822,850,848,787,781,762,724,686,635,596,571,565,532,507,479,
462,441,431,359,337,200,171,132,102. REF = Curran et al. JPCRD 29,(2000),
Hf(298)= 90.6 kcal REF = Wang & Frenklach J. Phys. Chem 98,(1994),11465.
C10H7-CCH T 7/98C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19552 1
2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2
3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3
-5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4
220347-94-4 or 264285-13-4 or 220348-27-6

C12H8Cl2O2 6,6-(C6H3ClOH)2 Di-orthoChloroPhenol HF298=55.4 kcal REF=NIST 94
298-1000 K Extrapolated to 5000 K using Wilhoit's polynomials Max Lst Sq Error
Cp @ 200 K 0.81%.
C12H8Cl2O2 6,6-( T 9/07C 12.H 8.CL 2.O 2.G 298.150 5000.000 F 255.09612 1
3.67109350E+01 2.80174051E-02-1.08621687E-05 1.96815436E-09-1.34722703E-13 2
-4.32671037E+04-1.61064920E+02-5.72668835E+00 1.55871413E-01-1.58004772E-04 3
7.90550768E-08-1.57801029E-11-3.18516043E+04 5.60167945E+01-2.78782033E+04 4
132-64-9
C12H8O DIBENZOFURAN SIGMA = 2 IA=31.1705 IB=139.72989 IC=176.8996
NU=3053(4),3050(4),1622,1601,1584,1564,1510,1499,1444,1416,1389,1385,1305,1290,
1261,1247,1209,1171(2),1123,1107,1048,1011,1010,1007,986,970,949,888,842,832,
823,796,752,738,705,674,623,617,597,579,518,500,458,,430,406,322,289,244,138,118
REF=Dorofeeva, Private communication HF298=55.3+/-0.3 kJ REF=Dorofeeva et al
Struct Chem 22,(2011),1303; {HF298=47.3+/-4.8 kJ REF=NIST WEBBOOK 2000 Sabbah
& Antipine 1987} Max Lst Sq Error Cp @ 200 K 0.79%, Cp @ 1300 K 0.59%
C12H8O DiBenzoFu T 5/12C 12.H 8.O 1. 0.G 200.000 6000.000 B 168.19132 1
2.38920518E+01 3.42247501E-02-1.25919439E-05 2.06597572E-09-1.25092468E-13 2
-4.81278402E+03-1.07323610E+02-1.94560629E+00 6.63036054E-02 5.55840459E-05 3
-1.35441751E-07 6.29654469E-11 4.01894017E+03 3.50530326E+01 6.63899616E+03 4
262-12-4
C12H8O2 Dibenzo-p-Dioxin SIGMA=4 IA=39.2555 IB=176.1272 IC=215.3827
NU=3053(4),3051(4),1634,1593,1586,1572,1505,1502,1438,1429,1407,1399,1316,1310,
1293,1263,1245,1222,1172,1171,1136,1112,1031,1019,1008(2),954,953,873,859,847,
842,829,737,727(2),690,689,653,645,583,547,478,459,457,455,436,373,298,254.5,
246.5,219,114.7,50.96 REF=Dorofeeva unpublished results, {HF298=-59.2+/-3.8 kJ.
REF=Chirico et.al J.Chem.Termodynam 22,(1990),1075-1096 HF298(Solid)=-148.7
+/-4.4 kJ NIST WEBBOOK 2000, Lukyanova, Kolesov et al Zh. Fiz. Khim,71 (1997),
406-408} HF298=50.1+/-2.2 kJ REF=Pimenova et al J.Chem. Thermo 34 (2002),385.
C12H8O2 T 8/03C 12.H 8.O 2. 0.G 200.000 6000.000 B 184.19432 1
2.60370044E+01 3.50780491E-02-1.29210307E-05 2.12161308E-09-1.28529989E-13 2
-1.82365905E+04-1.17407370E+02-1.48214627E+00 7.51205359E-02 3.87198163E-05 3
-1.19145352E-07 5.69742514E-11-9.05611402E+03 3.29719044E+01-6.02561065E+03 4
132-65-0
C12H8S Dibenzothiophen SIGMA=2 STATWT=1 IA=52.6687 IB=145.7836 IC=198.4523
Nu=3214(2),3205(2),3194.5(2),3186.3(2),1655,1647,1622,1615,1521,1508,1491,1471,
1362(2),1349,1303,1261,1195.6(2),1163.5,1157.5,1094,1085.5,1057,1053,1018,981,
978,939(2),870,868,788,782,759.5,741,721,716,711,629,576,506(2),498,441,433,422,
411,278,224,213,137,103 REF=Burcat B3LYP/6-31G(d) HF298=211.3+/-4.5 kJ
REF=Dorofeeva et al Struct. Chem 22,(2011),1303 {HF298=213.2+/-0.7 kJ
REF=Chirico Knipmeyer et al JCT 23,(1991),431} Max Lst Sq Error Cp @ 200 K 0.69%
C12H8S DiBenzoTh T 6/12C 12.H 8.S 1. 0.G 200.000 6000.000 B 184.25792 1
2.40524143E+01 3.35910056E-02-1.22513443E-05 1.99892597E-09-1.20580585E-13 2
1.40893588E+04-1.06241546E+02-1.32115864E+00 6.82757360E-02 4.49369334E-05 3
-1.22660133E-07 5.80390429E-11 2.25906473E+04 3.27671316E+01 2.54134038E+04 4
444160-65-0 [F&W notation A2C2H2]
C12H9 1-C10H7CH=CH* 1-Naphtyl-Vinyl radical STATWT = 2 Ia = 52.035181
Ib = 97.671628 Ic = 148.44918 Ir = 2.73405 ROSYM = 2 V(2)= 4.4 kcal
NU = 3173,3130,3124,3120,3110,3106,3097,3094,3030,1621,1607,1590,1568,1512,1452,
1433,1393,1378,1353,1256,1228,1220,1206,1161,1154,1139,1079,1032,1003,948,934,
915,886,876,863,843,832,782,779,762,719,695,661,610,576,528,506,480,462,427,403,
321,255,193,172,116. REF = Curran et al. JPCRD 29,(2000),463
Hf(298)= 112.3 kcal REF = Wang & Frenklach J. Phys. Chem 98,(1994),11465.
1-C10H7-CH=CH* T 7/98C 12.H 9. 0. 0.G 200.000 6000.000 B 153.20346 1
2.44441957E+01 3.26961470E-02-1.18995546E-05 1.93488254E-09-1.16386321E-13 2
4.52471489E+04-1.05926333E+02-1.42935703E+00 7.39465043E-02 2.97653847E-05 3
-1.09318395E-07 5.40951470E-11 5.35782225E+04 3.42505526E+01 5.65112316E+04 4
304905-16-6
C10H7C*=CH2 1,-Vinyl Naphthalene STATWT = 2 Ia = 58.410493 Ib = 92.899705
Ic = 150.72887 Ir =3.231365 ROSYM = 2 V(2) = 4.6 kcal NU = 3132,3126,
3116,3114,3104,3101,3095,3052,2998,1882,1607,1555,1524,1494,1435,1429,1413,1374,
1358,1304,1254,1215,1166,1159,1146,1130,1075,1034,1013,948,947,922,917,852,847,
838,818,776,767,749,706,683,611,578,532,524,483,474,431,419,402,339,257,176,163,
125. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 98.52 kcal
REF = Marinov et al, Comb. Sci. Technol, 116-117,(1996),211. Max Lst Sq
Error Cp @ 200 K 0.65 %.
1-C10H7-C*=CH2 T 7/98C 12.H 9. 0. 0.G 200.000 6000.000 B 153.20346 1
2.45125261E+01 3.26372895E-02-1.18731749E-05 1.93107796E-09-1.16216496E-13 2
3.83327553E+04-1.05844161E+02-1.43370275E+00 7.71544298E-02 1.83225763E-05 3
-9.54787152E-08 4.85269141E-11 4.65789858E+04 3.40801712E+01 4.95769059E+04 4
324541-52-8
C12H9 8-C10H6*-CH=CH2 8-Naphthyl-1-Ethylene SIGMA=1 STATWT=2 IA=60.8504
IB=82.4883 IC=143.3308 Ir(-CH=CH2)=3.39278 ROSYM=1 V(3)=480. cm-1 Nu=3242,
3206.5,3202,3190.5,3187,3180,3179,3160.5,3146,1708,1666,1645,1601,1527,1489,
1476.5,1465,1412,1386,1368,1349,1270.5,1248.5,1210,1197,1175,1120,1102,1058,
1027,997,979,964,929,920.5,885,872,830,800,777,758,706,700,597,577,565,540,487,
468,444.5,419,360,243,199,180,144 REF=Burcat B3LYP/6-31G(d) HF298=111.2 kcal
C12H9 8-C10H6CHCH2T 1/14C 12.H 9. 0. 0.G 200.000 6000.000 B 153.19986 1
2.19179681E+01 3.48544174E-02-1.26697694E-05 2.05828431E-09-1.23704963E-13 2
4.54388112E+04-9.11797043E+01 7.72748032E-01 5.45224457E-02 6.47557694E-05 3
-1.34705913E-07 6.06921454E-11 5.29693834E+04 2.68896066E+01 5.59576932E+04 4
3474-38-2 [F&W notation P2-]

C12H9 O-BIPHENYL RAD SIGMA=1 STATWT=2 IA=27.88 IB=154.77 IC=174.50
Ir=6.965 ROSYM=2 V(2)=524.63 cm-1 NU=3080(2),3072,1612,1507,1285,1190,1030,
1003,742,315,838,400,609,1595,1452,1376,1316,1156,1090,608,407,970,903,736,698,
4847,174,980,897,780,545,441,260,965,838,400,3069(2),3068(2),1570,1432,1383,1283,
,1156,1074,626,116,1597,1482,1176,1008,965 HF298=427.73 kJ HF0=451.89 kJ
REF=BURCAT ZELEZNIK AND MCBRIDE NASA TM-83800 1985 MAX LST SQ ERROR Cp @ 200 K
0.84 %.
C12H9,o-bipheny g 8/00C 12.H 9. 0. 0.G 200.000 6000.000 B 153.19986 1
2.25692222E+01 3.45619984E-02-1.27020877E-05 2.08111819E-09-1.25849407E-13 2
4.05907457E+04-9.57787051E+01 4.07668089E-01 5.42794698E-02 7.12515775E-05 3
-1.44404112E-07 6.48497982E-11 4.85351870E+04 2.81980814E+01 5.14438013E+04 4
2051-62-9
C12H9Cl p-CHLOROBIPHENY SIGMA=2 STATWT=1 IA=29.4002 IB=284.7022 IC=307.7669
Ir=7.166 ROSYM=2 V(3)=524.6 cm-1 Nu=3223.5(2),3212,3205,3201(2),3197,3188,
3182,1663,1652,1640,1616,1555,1531,1495.5,1441,1371,1347,1334.5,1313(2),1223,
1214,1194,1142.5,1115,1114(2),1070,1040.4,1022,1017,997,966(2),931,861.5,847,
841.5,776.5(2),723,714,672,650,632,557,509,480,424,417,409,335,267,261,182,101,
70.27 REF=Burcat B3LYP/6-31G(d) HF298=35.8 kcal REF=NIST 94 {HF298=148.55 kJ
REF=THERM} Max Lst Sq Error Cp @ 200 K 0.72%.
p-C12H9Cl p-Clo T10/13C 12.H 9.CL 1. 0.G 200.000 6000.000 B 188.65256 1
2.47276637E+01 3.59365812E-02-1.31406180E-05 2.14640103E-09-1.29541861E-13 2
6.29452818E+03-1.06615354E+02 1.57271086E+00 5.29449385E-02 8.77013214E-05 3
-1.66699016E-07 7.40205315E-11 1.47126622E+04 2.36483541E+01 1.80151566E+04 4
86-74-8
C12H9N CARBAZOLE, 9-AZAFLUORENE, DIBENZO-PYRROLE SIGMA=2 IAIBIC=938534.8
NU=3421,3094,3084,3077,3055,3050,3039,3030,2940,1625,1594,1576,1490,1481,1452,
1449,1380,1334,1320,1288,1233,1205,1204,1158,1152,1136,1118,1107,1022,1012,995,
989,939,926,910,893,880,856,835,771,747,741,737,722,691,658,616,566,548,505,467,
445,425,410,310,299,222,220,139,104. HF298=200.7+/-4.9 kJ REF= Das et al
JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.79%
C12H9N CARBAZOLE T 5/99C 12.H 9.N 1. 0.G 200.000 6000.000 B 167.21020 1
2.55905657E+01 3.50572236E-02-1.28150596E-05 2.09379140E-09-1.26416159E-13 2
1.21368335E+04-1.15714967E+02-2.39694034E+00 7.70529957E-02 3.99731799E-05 3
-1.26020660E-07 6.11915294E-11 2.12953973E+04 3.66013145E+01 2.41385241E+04 4
826-74-4 [F&W notation A2C2H3]

C12H10 1-C10H7CH=CH2 Vinyl 1-Naphthalene Ia = 52.618944 Ib = 100.59202
Ic = 152.02459 Ir = 3.39278 ROSYM = 2 V(2) = 3.06 kcal Nu = 3168,3130,
3124,3120,3110,3105,3096,3093,3083,3074,1644,1620,1591,1576,1513,1455,1435,1416,
1393,1379,1348,1295,1250,1226,1217,1164,1154,1139,1089,1035,1021,1000,989,948,
935,915,886,883,847,843,788,780,768,722,702,685,587,527,498,482,462,428,397,334,
250,199,175,119. REF =Curran et al. JPCRD 29,(2000),463 Hf(298)= 51.4 kcal
REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.75%
1-C10H7CH=CH2 T11/98C 12.H 10. 0. 0.G 200.000 6000.000 B 154.21140 1
2.36421335E+01 3.60544766E-02-1.31138294E-05 2.13119639E-09-1.28115416E-13 2
1.46625473E+04-1.02784235E+02-1.19668570E+00 7.06115758E-02 4.27863652E-05 3
-1.21989834E-07 5.83744402E-11 2.29191651E+04 3.30370914E+01 2.58653366E+04 4
257-24-9
C12H10 Heptalene SIGMA=4. STATWT=1 IA=41.9304 IB=114.0479 IC=145.2197
Nu=3186.5(2),3167(2),3162(2),3147(2),3143.5(2),1713,1685,1652(2),1592,1578,
1496(2),1472,1434,1427,1365,1294,1288,1275,1262,1234,1135,1069,1056,1002,997,
990.5(2),973,943,925,904,897,884,826,823,789,755,733,664,650,597,581,581,430,
426,392,363,358,301,286,163,127,67 REF=NIST CCCBDB 2014 HF298=411.4 kJ
REF=NIST Polycyclic Aromatic Hydrocarbon Structure Max Lst Sq Error Cp @ 200 K
0.70%.
C12H10 heptalene T 8/14C 12.H 10. 0. 0.G 200.000 6000.000 B 154.20780 1
2.19939847E+01 3.78512849E-02-1.37215278E-05 2.22941415E-09-1.34082263E-13 2
3.86783860E+04-9.62720599E+01-8.79262575E-02 5.82856553E-02 6.69133454E-05 3
-1.39944405E-07 6.30524046E-11 4.65709782E+04 2.71072212E+01 4.94797649E+04 4
92-52-4 [F&W notation P2]

C12H10 BIPHENYL SIGMA=4 IA=28.67 IB=155.08 IC=175.34 IR=7.166 ROSYM=2
V(2)=524.63 cm-1 NU=3083(2),3052(2),3031,1583(2),1497(2),1275,1151,1025,
1019,996,733,969,841,399,1603,1448,1357,1185,1145,1032,606(2),302,904,778,695,
543,487,120,955,775,696,531,470,246,3086(2),3067(2),1608,1440,1397,1182,1162(2),
1077,140,970,834,397,3038,1046,1012,993,738 REF=KATON AND LIPPINCOTT Specto-
chim. Acta 11,(1959),627 HF298=182.13 KJ. REF=BURCAT ZELEZNIK & MCBRIDE NASA TM-
83800 (1985); Chirico et al J. Chem Thermodyn 21,(1989),1307 MAX LST SQ ERROR
@ 1300 K 0.85 %
C12H10,biphenyl g 8/00C 12.H 10. 0. 0.G 200.000 6000.000 B 154.20780 1
2.28963620E+01 3.68453189E-02-1.35016357E-05 2.20802787E-09-1.33358137E-13 2
1.07395923E+04-1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 3
-1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 4
2143-67-1
C12H10N BiPhenylAmine Radical (C6H5)2N* SIGMA=2 STATWT=2 IA=33.3468
IB=198.2715 IC=220.5257 [Ir(C6H5)=6.965 ROSYM=2 V(3)=534.6 cm-1]x2 Nu=3220,
3215(3),3204(2),3188.5(2),3180(2),1630,1620,1598,1595,1512,1496,1486,1477.5,
1366,1360,1341,1331,1306,1234,1186(2),1181,1178,1114,1104,1044.5(2),1003,1001,
995(2),980,974,931.5,919.5,896,851,841,810,773,769,701,692,642,624,615,575,511,
493,429,414,359.5,317,236.5,223,104 REF=Burcat G3B3 HF298=354.5+/-3.3 kJ
REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),182 {HF298=366.0+/-6.3 kJ
REF=Luo Comprehn Handbook Chem Bond Energy CRC 2007} Max Lst Sq Error Cp @
200 K 0.81%.
C12H10N BiPhN* T 1/13C 12.H 10.N 1. 0.G 200.000 6000.000 B 168.21454 1
2.42840270E+01 3.74779746E-02-1.37321861E-05 2.24461333E-09-1.35497431E-13 2
3.09352817E+04-1.03905901E+02 1.56312337E+00 4.89681864E-02 1.03436048E-04 3
-1.85050715E-07 8.12222879E-11 3.94072762E+04 2.50625413E+01 4.26363069E+04 4
304905-13-3
C12H11 1-C10H7CH2CH2* - Ethyl 1-Naphthalene Radical STATWT = 2 Ia = 51.627582
Ib = 105.1585 Ic = 155.5285 Ir(-CH2CH2*) = 3.68853 ROSYM = 2 V(3)=3.0 kcal
Ir(-CH2*)=0.276085 ROSYM = 3 V(3) = 3.0 kcal Nu=3193,3128,3119,3118,3104,
3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397,1380,
1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946,936,
913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400,319,
233,202,170,154. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 70. Kcal
REF = THERM estimate Max Lst Sq Error Cp @ 200 K 0.64%.
C10H7-CH2CH2* T 7/98C 12.H 11. 0. 0.G 200.000 6000.000 B 155.21934 1
2.47911542E+01 3.71007852E-02-1.34341683E-05 2.17751785E-09-1.30703605E-13 2
2.36520512E+04-1.07491651E+02-1.76566815E+00 8.31852329E-02 1.56729046E-05 3
-9.56306134E-08 4.90427294E-11 3.20816383E+04 3.56277471E+01 3.52251666E+04 4
95591-52-9
C12H11 1-C10H7CH*CH3 - Ethyl 1-Naphthalene Radical STATWT = 2 Ia=51.627582
Ib=105.1585 Ic=155.5285 Ir(-CH*CH3)= 4.03467 ROSYM = 2 V(3)=2.9 kcal
Ir(-CH3)= 0.417138 ROSYM = 3 V(3)=2.8 kcal Nu = 3193,3128,3119,3118,
3104,3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397,
1380,1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946,
936,913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400,
319,233,202,170,154. REF = Curran et al. JPCRD 29,(2000),463
Hf(298)= 52.7 kcal REF = NIST 94 Max Lst Sq Error Cp @200 K 0.63%
1-C10H7-CH*-CH3 T11/98C 12.H 11. 0. 0.G 200.000 6000.000 B 155.21934 1
2.45873044E+01 3.73929821E-02-1.36001742E-05 2.21047875E-09-1.32883841E-13 2
1.49850894E+04-1.05426141E+02-1.14973681E+00 7.78725206E-02 2.87023997E-05 3
-1.08719393E-07 5.37519164E-11 2.33370112E+04 3.42336399E+01 2.65195183E+04 4
1127-76-0 [F&W notation A2C2H5A]

C12H12 1-C10H7CH2CH3 1- Ethyl Naphthalene Ia = 61.540903 Ib = 92.900467
Ic = 147.16558 Ir(C2H5)= 4.472813 ROSYM = 2 V(3) = 2.8 kcal
Ir(CH3)= 0.417138 ROSYM = 3 V(3)=2.8 kcal. Nu= 3353,3265,3229,3172,3074,
2981,2950,2894,1919,1863,1832,1796,1682,1636,1600,1512,1476,1460,1458,1456,1437,
1399,1382,1369,1366,1326,1259,1246,1226,1216,1172,1154,1140,1087,1069,1048,1031,
1017,960,938,933,914,893,862,838,786,784,768,734,703,641,630,578,553,572,478,
462,429,421,316,289,203,186,171. REF = NIST Webbook 1997 Hf(298)= 23.16 kcal
REF=Stull, Westroom & Sinke 1969. Max Lst Sq Error Cp @ 1300 K 0.64%
1-C10H7-C2H5 T 7/98C 12.H 12. 0. 0.G 200.000 6000.000 B 156.22728 1
2.53697727E+01 4.04594180E-02-1.49784208E-05 2.46402471E-09-1.49382751E-13 2
-8.20299732E+02-1.14459910E+02 1.98405802E-02 6.20844325E-02 7.79624479E-05 3
-1.55438421E-07 6.85371120E-11 8.47514808E+03 2.80182938E+01 1.16544980E+04 4
575-41-7
C12H12 1,3-DiMethylNaphthalene C10H6-(CH3)2 SIGMA=1 STATWT=1 IA=53.5083
IB=103.0909 IC=155.5585 [Ir(CH3)=0.51387 ROSYM=3 V(3)=620. cm-1]x2 Nu=3214,
3202,3188,3177,3172.5,3166,3126(2),3089(2),3039.3(2),1687,1666,1634,1563,1536,
1525,1514(2),1501,1465,1445(2),1438,1412,1394,1314,1275,1256,1212,1195,1165,
1094,1077.5(2),1058,1046.5,1007,987,978.5,953.5,907,885,881,867,790.5,765,756,
652,643,556(2),534,518,476,439,432,299,285,260.5,221,180,155 REF=Burcat B3LYP
/6-31G(d,p) HF298=20.02 kcal REF=Green RMG 2013 {HF298=20.0 kcal REF=Stull
Westroom & Sinke 1969; HF298=24.9 kcal REF=MOPAC 2000 PM3} Max Lst Sq Error
Cp @ 1300 K 0.60%.
C12H12 1,3DiMeNaphT11/13C 12.H 12. 0. 0.G 200.000 6000.000 B 156.22368 1
2.15998303E+01 4.24837488E-02-1.53438963E-05 2.48657605E-09-1.49271857E-13 2
-7.61676588E+02-9.24465780E+01 2.60935285E+00 5.04456218E-02 8.11315113E-05 3
-1.45860292E-07 6.27507926E-11 6.59609917E+03 1.62593557E+01 1.00743976E+04 4
773-99-9
C10H7CH2CH2OH 1-Naphtyl-ethanol Ia= 65.973401 Ib=130.12903 Ic=178.19701
Ir(-CH2CH2OH)=20.2848 ROSYM = 2 V(3)=2.87 kcal/mole Ir(-CH2OH)=4.75277
ROSYM=2 V(3)=2.75 kcal Ir(-OH)=0.139517 ROSYM=1 V(3)=1.03 kcal
Nu=3642,3129,3121,3120,3106,3102,3095,3094,3024,3012,2975,2902,1622,1597,1579,
1515,1469,1455,1448,1435,1396,1383,1380,1368,1347,1303,1248,1226,1221,1183,
1170,1159,1154,1140,1078,1060,1037,1029,984,948,934,916,913,876,858,836,826,
782,779,764,720,686,642,577,548,505,482,463,447,426,407,374,318,249,176,170.
REF = Curran et al. JPCRD 29,(2000),463 HF298= -12.6 kcal REF = NIST 1994
1-C10H7CH2CH2OH T11/98C 12.H 12.O 1. 0.G 200.000 6000.000 B 172.22668 1
2.58268752E+01 4.06457048E-02-1.47684231E-05 2.39996250E-09-1.44280394E-13 2
-1.85903264E+04-1.11344593E+02 1.48378862E-01 7.18508197E-02 5.76461168E-05 3
-1.42124444E-07 6.64389673E-11-9.83811550E+03 3.01527814E+01-6.34052999E+03 4
87-85-4
C12H18 HexaMethylBenzene (Melitene) NIST Webbook Tables Cp of Dreager JCT 17,
(1985),263; S298=108.7 cal REF=Stull Westrum & Sinke 1969 HF298=-77.4+/-2.5 kJ
REF=Colomina et al JCT 11,(1989),275 {HF298=87.86+/-3. kJ REF=Pedley & Rilance
C12H18 HexaMeth T 9/13C 12.H 18. 0. 0.G 200.000 5000.000 D 162.27132 1
2.25340154E+01 5.87280391E-02-2.27830381E-05 4.10749001E-09-2.80030125E-13 2
-2.06793655E+04-9.52261516E+01 8.56247507E+00 6.21066182E-02 4.67337762E-05 3
-9.42345140E-08 3.91381210E-11-1.48675154E+04-1.39250260E+01-9.30902723E+03 4
N/A
C12H20O10 Cellobiose biradical Approximated by adding the polynomials of
cellulose cell and subtracting from the enthalpy of formation twice the C-O bond
energy of the cellulose molecule estimated as 385+/-50. kJ REF=Blanksby and
Ellison Acc. Chem. Res. 36,(2006),255 HF298=-1392.7+/150. kJ REF=Burcat estim
The polynomial was adjusted for the estimated HF298.
C12H20O10 Cellobi T12/12C 12.H 20.O 10. 0.G 200.000 6000.000 E 324.28120 1
4.66260450E+01 6.86167866E-02-2.55169222E-05 4.21974148E-09-2.56944736E-13 2
-1.88827209E+05-2.25277332E+02 8.32197590E+00 6.28814040E-02 2.71753114E-04 3
-4.29458608E-07 1.80190821E-10-1.74415425E+05-4.13432324E+00-1.67503120E+05 4
528-50-7 or 13299-27-9
C12H22O11 Cellobiose/Maltose Approximated by adding twice the polynomials of
cellulose cell and adding the polynomial of H2O gas. HF298=-2162.7+/-30. kJ
REF=Burcat estimate.
C12H22O11 Cellobi T12/12C 12.H 22.O 11. 0.G 200.000 6000.000 E 342.29648 1
4.93030839E+01 7.15899682E-02-2.62906911E-05 4.31417499E-09-2.61213735E-13 2
-2.82240912E+05-2.18394782E+02 1.25206111E+01 6.08450023E-02 2.78273456E-04 3
-4.34946535E-07 1.81962789E-10-2.68236960E+05-4.98333225E+00-2.60114667E+05 4
C12H23 see JET-A
N/A
C12H23O2 O=CH(CH2)10CH2O* Radical SIGMA=1 STATWT=2 Estimated by NIST-94 to
1000 K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-303.2 kJ
REF=NIST 94 Max Lst Sq Error Cp @ 1000 K 0.51%
C12H23O2 T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 F 199.30982 1
3.17282625E+01 6.57676191E-02-2.47588062E-05 4.36737771E-09-2.92802346E-13 2
-5.21805961E+04-1.23815892E+02 2.72033532E+00 1.26724515E-01-5.65612605E-05 3
-6.33058878E-09 9.83998571E-12-4.24023647E+04 3.24602457E+01-3.64663702E+04 4
N/A
C12H23O2 C6H13C(O)CH2CHO*C3H7 Radical SIGMA=1 STATWT=2 Estimated by NIST-94
to 1000 K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-351.
kJ (-83.9 kcal) REF=NIST 94 Max Lst Sq Error Cp @ 1000 K 0.48%
C12H23O2 C6H12C T 57/0C 12.H 23.O 2. 0.G 298.150 5000.000 F 199.30982 1
3.08789431E+01 6.68262235E-02-2.48456449E-05 4.33699615E-09-2.88543169E-13 2
-5.73922228E+04-1.19862468E+02-2.12963756E+00 1.62421300E-01-1.41506204E-04 3
7.76995449E-08-1.99735443E-11-4.76979641E+04 5.12381001E+01-4.22198783E+04 4
294-62-2
C12H24 CycloDoDecane SIGMA=1 STATWT=1 IA=85.4651 IB=106.5759 IC=156.9653
Nu=61.3,98.445,120,148,169,182,206,236,280,285,296,313.6,331,398,426,443,500.5,
531,696,714,720,746,778,802,826,830,850,880,914,936,955,974,1031,1036,1048,1056,
1066,1109,1120,1124.5,1146,1149,1168,1194,1223,1231,1249,1283,1294,1328,1331,
1335.5,1350.5,1360,1362.5,1381,1392,1397,1406(2),1414,1417,1421,1425.5,1432,
1436,1505,1509(2),1518(4),1525.2(2),1531,1547.7(2),3007,3011.3(2),3018(2),3022,
3029.5,3032,3036,3039,3042(2),3046(2),3048,3055(2),3059,3094,3100,3107,3129,
3145.5,3163 REF=Burcat B3LYP/6-31G(d) HF298=-54.6 kcal REF=NIST 94; Thergas
{HF298=-55.0+/-0.5 kcal Pedley-Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.76%
C12H24 CyDoDecane T 3/12C 12.H 24. 0. 0.G 200.000 6000.000 B 168.31896 1
2.25085734E+01 7.43279801E-02-2.67130607E-05 4.31361011E-09-2.58272593E-13 2
-4.10804231E+04-1.02562317E+02 8.60295525E+00 6.18010403E-03 2.83599160E-04 3
-3.70254404E-07 1.46051015E-10-3.21581278E+04-5.23526106E+00-2.74756300E+04 4
143-07-7
C12H24O2 n-Dodecanoic (Lauric) acid C11H23COOH STATWT=1 SIGMA=1 IA=17.6164
cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=1800. cm-1 Nu=3752,3110,3105,3097.5,
3076,3072,3068,3060,3053,3050,3041.15(2),3036.25(2),3032.2(2),3027,3024,3018.5,
3012.4(2),3010,3008(2),1845,1530.5,1527,1522,1516,1513,1509,1504,1502,1501,
1498.5(2),1474,1432,1427,1420,1417,1415,1399,1376,1350,1348(2),1341,1337,1330,
1325,1320,1302,1292,1271,1263,1240,1232,1216,1162,1142(2),1096,1072(2),1070,
1060,1054,1045,1028,1003.5(2),990,944,901,885,882,831,786,755,740,736.5(2),671,
635,525,520,497,458,413,344,306,246,237,172.2(2),165,148,144,137,104,94.2,80,65
HF298=-151.3+/-3. kcal REF=Osmont et al IJCK 39,(2007),481 {HF298=-153.5+/-0.4
kcal REF=Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),393 HF298=-152.8 kcal
REF=NIST 94} HF298(liq)=-775.1 kJ REF=Webbook 2009 Max Lst Sq Error Cp @
200 & 6000 K 0.65%
C12H24O2 n-acid T 3/11C 12.H 24.O 2. 0.G 200.000 6000.000 B 200.31776 1
2.84832016E+01 7.23710199E-02-2.61279490E-05 4.22933080E-09-2.53585544E-13 2
-9.14802235E+04-1.20598155E+02 1.43952423E+01 1.50034578E-03 2.96479708E-04 3
-3.86572144E-07 1.52898866E-10-8.24229343E+04-2.17360888E+01-7.61366815E+04 4
34977-49-6
C12H25 Dodecyl-1 SIGMA=1 STATWT=2 IA=11.7277 IB=563.4803 IC=568.9401
Ir(CH3)=0.51387 ROSYM=3 V(3)=640. cm-1 Ir(-CH2*)=0.28943 ROSYM=2 V(3)=900.
cm-1 Ir(C2H5-)=3.1546 ROSYM=1 V(3)=480. cm-1 Ir(C3H7-)=5.325 ROSYM=1
V(3)=270. cm-1 Nu=85.46,96.419,100,112,139,151.5,171,177(2),187,246,272,335,
379,425,489,496,541,740.1(3),751,773,809,857,904,913,969(2),993,1022(2),1027,
1054,1067(2),1074(2),1078.5,1096.5,1149,1213,1229.5,1234,1259,1268,1290.5,1303,
1313,1335.5,1339.8(2),1347,1351,1358.5(2),1363,1387,1408,1422,1427(2),1441,1490,
1513.5(2),1515.7(2),1519.3(2),1526,1529,1532,1538,1543,1547,3010.5(2),3013(2),
3016(2),3020,3026,2031(3),3035(2),3040.5(2),3047,3051,3059,3068,3076,3083,3106,
3110,3160.5,3257,[28.84,36.39,57.82,63.54 int rot] REF=Burcat B3LYP/6-31G(d)
HF298=-84.93 kJ REF=NIST 94 {HF298=-86.6 kJ REF=RMG Greene 2013} Max Lst Sq
Error Cp @ 6000 K 0.63%.
C12H25 Dodecanyl T 3/16C 12.H 25. 0. 0.G 200.000 6000.000 C 169.32690 1
2.38379070E+01 7.37302760E-02-2.64893614E-05 4.26956711E-09-2.55157994E-13 2
-2.37473030E+04-9.57316107E+01 1.52861595E+01-7.17742271E-03 2.89629293E-04 3
-3.64201762E-07 1.41556963E-10-1.63591828E+04-2.64391140E+01-1.02146729E+04 4
112-40-3
N-C12H26 DODECANE REF=TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S
POLYNOMIALS. HF298=-69.52 kcal
N-DODECANE T 5/99C 12.H 26. 0. 0.G 200.000 6000.000 C 170.33844 1
3.70187925E+01 5.54721488E-02-1.92079548E-05 3.08175574E-09-1.84800617E-13 2
-5.26984458E+04-1.61453501E+02 2.13264480E+01-3.86394002E-02 3.99476113E-04 3
-5.06681097E-07 2.00697878E-10-4.22475053E+04-4.85848300E+01-3.49836226E+04 4
112-53-8
C12H26O 1-DODECANOL REF=NIST 94 Estimate extrapolated 1100-5000 K using
Wilhoit's polynomials. HF298=-440.99 kJ HF0=-313.926 kJ {HF298=-436.5+/-1. kJ
REF=NIST-Webbook; HF298=443.08 kJ REF=Zavitas et al JOC 75,(2010),6502;
HF298(liq)=-528.5+/-0.5 kJ REF=Mosselman & Dekker, JCS Faraday Trans I (1975),
C12H26O 1-dodeca T 6/06C 12.H 26.O 1. 0.G 298.150 5000.000 186.33424 1
3.27700954E+01 6.80648957E-02-2.55409326E-05 4.50916052E-09-3.02762681E-13 2
-6.96221694E+04-1.33530414E+02 7.08893486E+00 8.60583175E-02 6.62158854E-05 3
-1.41733118E-07 6.14412236E-11-5.93115534E+04 1.33083575E+01-5.30390366E+04 4
114840-71-0
C13H9 1-Phenalenyl Radical SIGMA=2 STATWT=2 IA=IB=75.6702 IC=151.3404
Nu=3206,3204(2),3191(2),3188,3282,3180(2),1606(2),1593(2),1566,1514,1462(2),
1436,1428,1364(2),1263(2),1228,1213(2),1179,1132(2),1122,1062(2),973,962(2),
888(2),858,852,834(2),789,773,761(2),648(2),627,585,493(2),489,480(2),429(2),
290,214,165(2) HF298=264.3+/-8. kJ REF=Rossi Int J Chem Kin 40,(2008),395-415.
C13H9 Phenalene T06/07C 13.H 9. 0. 0.G 200.000 6000.000 B 165.21056 1
2.35179709E+01 3.67313078E-02-1.33789423E-05 2.18093517E-09-1.31476181E-13 2
2.03004536E+04-1.05863041E+02-2.43578513E+00 6.64744455E-02 6.43511201E-05 3
-1.47288149E-07 6.78181636E-11 2.92499630E+04 3.76466027E+01 3.17878023E+04 4
260-94-6
C13H9N ACRIDINE, 10-AZAANTHRACENE, DIBENZO[b,c]PYRIDINE SIGMA=2 STATWT=1
IAIBIC=1456147.2 E-117 NU=3085(2),3075,3055(2),3037(2),3014(2),1627,1622,1578,
1556,1516,1480,1464,1441,1402,1397,1373,1360,1317,1274,1266,1232,1168,1158,1140,
1121,1109(3),999,974,965,955,934,939,905,901,861,851,814,785,744,735,712,655,
617,600,581,523,477,469,417,401,275,240,217,156,139,106. HF298=273.9+/-4.1 kJ
C13H9N ACRIDINE T 5/99C 13.H 9.N 1. 0.G 200.000 6000.000 B 179.22120 1
2.58635113E+01 3.78898227E-02-1.39284598E-05 2.28395317E-09-1.38235768E-13 2
2.04600506E+04-1.17880104E+02-8.48162121E-01 6.17087256E-02 8.87124926E-05 3
-1.77383638E-07 7.97811734E-11 2.99816376E+04 3.14075642E+01 3.29424103E+04 4
229-87-8
C13H9N PHENANTHRIDINE, 9-AZAPHENANTHRENE, 3,4-BENZOQUINOLINE SIGMA=2 STATWT=1
IAIBIC=1612079.0 E-117 NU=3082,3072,3064,3037,3047,3037,3034,3019,3002,1615,
1600,1587,1575,1525,1485,1455,1445,1425,1405,1390,1345,1290,1245,1227,1190,1173,
1163,1135,1110,1094,1046,1035,1001,970,943,895,876,874,832,819,791,775,750,725,
713,712,711,620,576,548,536,505,494,460,435,415,408,395,279,240,234,170,108.
HF298=240.5+/-4.2 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp
@ 1300 K 0.60%
C13H9N PHENANTHRI T 5/99C 13.H 9.N 1. 0.G 200.000 6000.000 B 179.22120 1
2.65281408E+01 3.72382530E-02-1.36796636E-05 2.24215437E-09-1.35664146E-13 2
1.63827924E+04-1.21651719E+02-3.42969371E+00 8.74937697E-02 2.13315768E-05 3
-1.06800353E-07 5.35979203E-11 2.60563650E+04 4.04426399E+01 2.89253366E+04 4
86-73-7
C13H10 Fluorene (o-Biphenylenemethane) Sigma=2 STATWT=1 IA=38.5514
IB=143.6548 IC=181.6888 Nu=3208(2),3195(2),3184(2),3177(2),3063,3036,
1665.5(2),1641,1637,1525.5(2),1501,1495,1481,1393,1363,1342,1331,1265,1233,1214,
1202,1191,1187,1169,1138,1123,1059,1055,1025,923,978.5(2),939,928,884,876,854,
816,802,760,757,746,712,644,636,577,552,497,483,443,426,420,280,245,217,139,
100.17 REF=B3LYP/6-31G(d) calc HF298=175.0+/-1.5 kJ REF=Rakus, Verevkin et al
Chem. Ber 127,(1994),1095 {HF298=166.9+/-4.1 kJ REF Sabbah Bul Soc Chim Fr.
128,(1991),350; HF298=177.5 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.94%
C13H10 Fluorene T11/07C 13.H 10. 0. 0.G 200.000 6000.000 B 166.21850 1
2.33961594E+01 3.76272122E-02-1.37117389E-05 2.24351896E-09-1.35502173E-13 2
9.60546553E+03-1.04754427E+02-1.08010254E+00 5.81364450E-02 8.71414836E-05 3
-1.72419903E-07 7.76417263E-11 1.83197800E+04 3.21625902E+01 2.10475422E+04 4
203-80-5
C13H10 Phenalene (Benzonaphthene, Peri-Naphtindene) SIGMA=1 STATWT=1
IA=75.8861 IB=78.8023 IC=154.1813 Nu=3203(2),3190,3185,3182,3177,3171,3168,
3008,2996,1725,1665,1650,1639,1560,1512,1491,1483,1442,1433,1414,1399,1351,1279,
1267,1244,1230,1214,1204,1188,1128,1111,1072,1052,1001,981,977,966,960,913,898,
851,825,816,800,778,769,741,647,611,584,579,505,481,479,473,431,413,379,240,206,
161,91 HF298=189.4+/-8. kJ REF=Rossi Int J. Chem. Kin 40,(2008),395-415.
C13H10 Phenalen T06/07C 13.H 10. 0. 0.G 200.000 6000.000 B 166.21850 1
2.30587880E+01 3.98725277E-02-1.45204967E-05 2.36649405E-09-1.42632620E-13 2
1.12405240E+04-1.03108891E+02-1.08611198E+00 5.82879410E-02 8.65824731E-05 3
-1.67474671E-07 7.43250497E-11 2.00434823E+04 3.27080726E+01 2.27794542E+04 4
119-61-9
C13H10O Bezophenone (Diphenyl ketone) SIGMA=2 STATWT=1 IA=48.8225
IB=206.0012 IC=241.6463 [Ir(C6H5)=7.166 ROSYM=2 V(3)=524.63 cm-1]
Nu=3219(2),3216,3213,3203,3192.4(2),3182(2),1739,1654.7(2),1632.5(2),1532(2),
1487(2),1364(2),1345(2),1297,1210,1204,1189,1172,1113,1108.5,1055(2),1017(2),
1008(2),990,985,961,955,939,872,868,830,780,733,718.6,713,696,652,633,630,573,
452,447,426,415,381,290,238,216,138,97.34 REF=Burcat B3LYP/6-31G(d)
HF298=63.6+/-12.5 kJ REF=Catoire et al Energy & Fuels 22,(2008),4269 Max Lst
Sq Error Cp @ 200 K 0.74%.
C13H10O Benzoph T 6/12C 13.H 10.O 1. 0.G 200.000 6000.000 B 182.21790 1
2.69509439E+01 3.81873610E-02-1.40903729E-05 2.31407947E-09-1.40154419E-13 2
-5.14739159E+03-1.18309988E+02 2.03306499E+00 5.30784735E-02 1.04699494E-04 3
-1.89966945E-07 8.33777701E-11 4.09498015E+03 2.27447694E+01 7.64927819E+03 4
101-81-5
C13H12 BiPhenylMethane C6H5-CH2-C6H5 SIGMA=4 STATWT=1 IA=40.5682 IB=203.7241
IC=203.8508 [Ir=7.166 ROSYM=2 V(3)=180. cm-1]x2 Nu=3208.4(2),3197(2),
3189(2),3179(2),3173.5(2),3067.5,3067.5,3034,1667,1662,1644(2),1546.5(2),1512,
1499.3(2),1382,1373,1363.4(2),1319.5,1231,1221,1214.3(2),1212,1192(2),1117,1107,
1059(2),1018.7(2),994(2),966.3(2),954,930,907.5,861(2),837,833,753.2(2),
714.5(2),636.5(2),624,565.5,482.5,463,417.5(2),340,291,226,196,66.45 REF=Burcat
B3LYP/6-31G(d) HF298=164.7+/-0.7 kJ REF=Webbook? {HF298=163.6 kJ REF=NIST 94
HF298=138.+/-3. kJ Pedley & Rylance} Max Lst Sq Error Cp @ 200 K ***1.0% ***
C13H12 MeBiPhenyl T10/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1
2.33823671E+01 4.36035134E-02-1.59318261E-05 2.59973976E-09-1.56760199E-13 2
7.84267591E+03-1.00997944E+02 1.70749233E+00 3.70722686E-02 1.53928694E-04 3
-2.41954650E-07 1.02743229E-10 1.67215993E+04 2.61209040E+01 1.98087440E+04 4
644-08-6
p-C13H12 p-Biphenyl Methane p-C6H5-C6H4-CH3 SIGMA=4 STATWT=1 IA=29.7554
IB=212.5635 IC=235.6102 Ir(C6H5)=7.166 ROSYM=2 V(3)=180. cm-1
Ir(CH3)=0.41714 ROSYM=3 V(3)=620. cm-1 Nu=3211,3202.5(2),3197(2),3186,
3176.7(3),3124,3093,3042,1674,1662,1640,1618,1569,1540,1525,1516,1494,1451,1443,
1371,1355,1346,1314.5(2),1244,1226,1216,1193,1153.5,1114,1075,1071.5,1048,1027,
1017.3(2),995,970,966.5(2),929,861.5,857,841,822,776,731,717.5,715,659,633,568,
561,510.5,423,417,412,350,295,291,196,111,72.18 REF=Burcat B3LYP/6-31G(d)
HF298=34.9 kcal REF=NIST 94 {HF298=36+/-2 kcal REF=Liebmann 1988}. Max Lst
Sq Error Cp @ 200 K 0.76%.
p-C13H12 p-BiPhMe T10/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1
2.35184414E+01 4.34605044E-02-1.57878936E-05 2.56749480E-09-1.54480449E-13 2
5.75401505E+03-1.02207390E+02 2.31086993E+00 4.50906994E-02 1.21017508E-04 3
-2.00748624E-07 8.59336136E-11 1.41560994E+04 2.05064436E+01 1.75622616E+04 4
N/A
C13H12 1-Methyl-8-Ethynyl Naphthalene SIGMA=1 STATWT=1 IA=71.946 IB=102.2695
3190,3185,31180,3176,3163,3140,3108,3050,1702,1668,1654,1632,1562,1534,1522,
1503,1478,1470,1447,1405,1386,1378,1334,1294,1265,1245,1203,1195,1152,1137,1075,
1072,1062.5,1046,1027,982,971,968,935,928,904,842,809,802,793,775,714,673,625.5,
581,558,526,507,485,480,452,348,328,295,272,243,203,155,128 REF=Burcat B3LYP/
6-31G(d) HF298=43.44+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K
0.64%.
C13H12 1-Me2CCHNapT12/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1
2.38741692E+01 4.35900116E-02-1.57484795E-05 2.55293405E-09-1.53296282E-13 2
1.00096512E+04-1.05446432E+02 1.33432310E+00 5.71094839E-02 8.97821428E-05 3
-1.67688178E-07 7.35775668E-11 1.84269923E+04 2.22828470E+01 2.18597320E+04 4
18086-45-8
C13H12 1-Methyl-1,2-DiHydro-Acenaphthylene SIGMA=1 STATWT=1 IA=70.4928
IB=92.6222 IC=157.2364 Ir(CH3)=0.52443 ROSYM=3 V(3)=280. cm-1 Nu=3200(2),
3186(2),3176(2),3117,3112.5,3078.5,3046,3042,3029,1675,1654,1651,1550,1528(2),
1518,1507,1480,1465,1436,1407,1400,1356,1318,1292,1266,1261,1244,1221,1207,1190,
1135,1111,1097,1072,1056,1037,976.5(2),967,932,908,892,884,835,816,804,794,770,
669,655.5,629,589,548.5,515,498.5,480,472,425,369,278,253.5,233.5,174,163
REF=Burcat B3LYP/6-31G(d) HF298=24.38+/-4. kcal REF=Green RMG 2013 Max Lst Sq
Error Cp @ 200 K 0.82%.
C13H12 1-MeAcenaphT12/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1
2.29609081E+01 4.47169172E-02-1.62270531E-05 2.63818254E-09-1.58732917E-13 2
4.47181402E+02-1.04174646E+02 9.75778016E-01 4.62702987E-02 1.25346757E-04 3
-2.07127567E-07 8.84649553E-11 9.18105052E+03 2.31189608E+01 1.22684223E+04 4
2765-18-6
C13H14 1-PropylNaphthalene 1-C10H7-C3H7 SIGMA=1 STATWT=1 IA=69.007
Ir(C2H5)=5.6308 ROSYM=1 V(3)=700. cm-1 Ir(C3H7)=~7.0 ROSYM=1 V(3)=1000. cm-1
Nu=3216,3203(2),3185(2),3175.5(2),3113,3108,3083,3064,3048,3041,3035,1618,1657,
1635,1567,1541,1528(2),1520,1509,1490,1439.5(2),1412,1402,1396,1337,1328,1294,
1275,1264,1246,1198(2),1179,1131,1119,1104,1061,1047,1033,989,974,955.5,921,906,
891,885,867,815,805,797,754,749,725.5,660,610,567.5,523,511,483,442,435,321.5,
291,286,243,185,170 REF=Burcat B3LYP/6-31G(d) HF298=18.3 kcal REF=NIST 94
{HF298=18.22 kcal REF=Green RMG database 2013} Max Lst Sq Error Cp @ 200 K .68%
C13H14 1C10H7C3H7 T11/13C 13.H 14. 0. 0.G 200.000 6000.000 170.25026 1
2.37687748E+01 4.81151385E-02-1.75187746E-05 2.85074952E-09-1.71530417E-13 2
-2.91987379E+03-1.01061037E+02 3.07430151E+00 4.67769398E-02 1.23622530E-04 3
-2.02389840E-07 8.59604266E-11 5.48035331E+03 1.95394064E+01 9.20886498E+03 4
638-53-9
C13H26O2 n-Tridecanoic acid C12H25COOH SIGMA=1 STATWT=1 IA=20.8184 IB=1016.21
Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 est Ir(C2H5)=5.6308 ROSYM=1
V(3)=700. cm-1 est Ir(C3H7)=~7.0 ROSYM=1 V(3)=700. cm-1 est Ir(COOH)=7.258
ROSYM=1 V(3)=272. cm-1 Nu=3753,3129,3110,3105,3090,3077,3070,3063,3054.5(2),
3046,3040,3037(2),3035,3032(2),3027,3024,3020,3015,3013,3010.5(2),3008(2),1847,
1530,1527,1523,1517,1514,1511,1506,1503,1500.5(2),1497.6(2),1488,1430,1420.6(2),
1418,1412,1398,1385,1373,1349(2),1347,1342,1338.5,1332,1330,1320,1314,1293,1287,
1267,1258,1240,1228,1218,1209,1147,1109,1096,1071.7(2),1069,1062,1057,1044,1042,
1018,1012,995,989,959,905,902,886,850,805,771,751,741,737(2),732,628,589,505,
494,438,425,389,318,284,248,212,175,172,160,151,142,128,116,101,77.4,73.2,60.42
REF=B3LYP/6-31G(d,p) Burcat HF298=-157.8 kcal REF=NIST 94 {HF298=-155.54 kcal
REF=Thergas; HF298(Catoire meth)=-176.894+/-4. kcal} Max Lst Sq Error Cp @ 200
& 6000 K 0.62%
C13H26O2 n-acid T 3/11C 13.H 26.O 2. 0.G 200.000 6000.000 B 214.34434 1
2.95217105E+01 7.93940211E-02-2.87128665E-05 4.65163035E-09-2.79029514E-13 2
-9.55645274E+04-1.23010246E+02 1.67945146E+01-5.66175521E-03 3.28899538E-04 3
-4.19966860E-07 1.64510029E-10-8.63167672E+04-2.85020847E+01-7.94075899E+04 4
111-82-0
C13H26O2 Methyl Dodecanoate (Methyl Lauric ester) C11H23COOCH3 HF298=-149.0
+/-3. kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization
"anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 {HF298=-147.7
+/-1.5 kcal REF=Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),393;
HF298=-152.7+/-1.2 kcal REF=Freedman & Bagby JAOCS 66(11),(1989),1601
HF298(liq)=-714.6 kJ REF=Webbook NIST 2009} Max Lst Sq Error Cp @ 1500 K 0.30%
C13H26O2 Me ester T 6/09C 13.H 26.O 2. 0.G 298.150 5000.000 D 214.34434 1
3.03081525E+01 7.96191517E-02-3.11051295E-05 5.56126056E-09-3.73685618E-13 2
-9.05081000E+04-1.22080727E+02 5.61936131E+00 1.05866737E-01 3.73366256E-05 3
-1.19493586E-07 5.45578860E-11-8.14796222E+04 1.58696761E+01-7.49792832E+04 4
629-50-5
C13H28 n-TriDecane SIGMA=2 STATWT=1 REF=NIST 94 extrapolated using Wilhoit's
polynomials from 1600-5000 K. HF298=311.5+/-1.6 kJ REF=Prosen & Rossini J Res.
NBS (1945),263 S298=661.45 J REF=Stull Westroom & Sinke 1969 Lst Sq Error @
1500 K 0.70 %
C13H28 TriDecane T 8/06C 13.H 28. 0. 0.G 298.150 5000.000 F 184.36142 1
3.50551301E+01 6.98462297E-02-2.56347486E-05 4.43792889E-09-2.93093200E-13 2
-5.52528723E+04-1.49656080E+02 3.45572089E+00 1.11282579E-01 2.80831695E-05 3
-1.17430924E-07 5.80777932E-11-4.34845746E+04 2.63598264E+01-3.74646251E+04 4
20062-22-0
C14H6N6O12 trans HexaNitroStilbene (HNS) C6H2(NO2)3-CH=CH-C6H2(NO2)3 SIGMA=1
STATWT=1 IA=315.8696 IB=1077.1432 IC=1347.4667 [Ir(NO2 apex)=6.2354 ROSYM=2
V(3)=2448. cm-1]x2 [Ir(NO2 side)=6.3119 ROSYM=2 V(3)=2448. cm-1]x4 [ROSYM=2
Ir(C6H2(NO3)2)=85.3947 V(3)=2448 cm-1]x2 Nu=3272(4)3220,3216,1719,1682,
1680(2),1678,1657,1655,1635(2),1613(2),1494,1486,1431.3(2),1411,1407,1401,1396,
1394,1392,1359,1356,1340,1300,1242,1225,1202(2),1191(2),1099(2),964(2),963(3),
949(2),935.5(2),896,836,834,836,821,795,783,776,772,752,749,739,735,725(2),703,
687,671,651,572,555,544(2),501,495,469(2),428,405,371,368,363,349,344,326(2),
310,294,266,187.5(2),184(2),159,155,152,129,107(2),93.4,88.9,74.8 REF=B3LYP/
6-31G(d) HF298=238.4 kJ HF0=285.396 kJ REF=Maranz & Armstrong JCEng Data 13,
(1968),455 HF298(s)=58.07 kJ REF=ibid {HF298(s)=68+/-10 kJ REF=Rouse JCEng Data
C14H6N6O12 HNS A 8/05C 14.H 6.N 6.O 12.G 200.000 6000.000 B 450.23068 1
6.55884300E+01 4.18322255E-02-1.67060887E-05 2.87246732E-09-1.79132012E-13 2
1.45706534E+03-3.06012560E+02 7.35141779E+00 1.52247536E-01-3.69079521E-06 3
-1.32914128E-07 7.04138717E-11 1.99760393E+04 6.96545894E+00 2.86727660E+04 4
33918-41-1
C14H8 5-EthynylAcenaphthenyl SIGMA=1 STATWT=1 IA=67.2901 IB=122.2377
IC=189.5278 No Internal Rotor Nu=3489,3244,3224,3209(2),3195,3187,3181,2214,
1668,1658,1641,1553,1524,1496,1472.5,1444,1398.5,1393.5,1333,1286,1250,1229,
1203,1171,1137,1111,1062,1042,983,959,947,937,924,865,848,836,792,776,750,697,
684,661,644,625.5,592(2),575,535,505,480,463,403,387.5,365.5,258.5,220,168,130,
92 REF=Burcat B3LYP/6-31G(d) HF298=108.33+/-5. kcal REF=Green RMG 2013
{HF298=125.72 kcal MOPAC 2000 PM3} Max Lst Sq Error Cp @ 200 K 0.57%.
C14H8 5-EthynylA T12/13C 14.H 8. 0. 0.G 200.000 6000.000 176.21332 1
2.57239580E+01 3.46851704E-02-1.26252136E-05 2.05730888E-09-1.23996573E-13 2
4.26161479E+04-1.14207237E+02-3.07297192E+00 8.97179979E-02-3.88114416E-07 3
-7.93379499E-08 4.27982654E-11 5.15819933E+04 3.99647182E+01 5.45134614E+04 4
27735-76-8
C14H9 1-Antryl Radical Cp & S to 2000 K HF298=480.2 kJ REF=Rossi IJCK 40(7),
(2008),395. {HF298=112. kcal REF=NIST 94} Extrapolated to 5000 K using
Wilhoit's polynomials. Max Lst Sq Error Cp @ 1500 K 0.51 %.
C14H9 1-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1
2.69082878E+01 3.75728611E-02-1.44953834E-05 2.57144039E-09-1.72189893E-13 2
4.49708450E+04-1.21947074E+02-1.08506622E+01 1.42051068E-01-1.15372110E-04 3
3.64058951E-08 0.00000000E+00 5.56232154E+04 7.34162603E+01 5.77544558E+04 4
61062-81-5
C14H9 2-Antryl Radical Cp & S to 2000 K HF298=478.5 kJ REF=Rossi IJCK 40(7),
(2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. Max Lst Sq Error
Cp @ 1500 K 0.50 %.
C14H9 2-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1
2.69316227E+01 3.75575827E-02-1.44888044E-05 2.57013448E-09-1.72094747E-13 2
4.47574530E+04-1.22093046E+02-1.07690489E+01 1.41755787E-01-1.14980002E-04 3
3.62391704E-08 0.00000000E+00 5.54044101E+04 7.29989358E+01 5.75499939E+04 4
61062-79-1
C14H9 1-Phenantryl Radical Cp & S to 2000 K HF298=458. kJ REF=Rossi IJCK 40,
(2008)395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ
any location REF=NIST 94} Max Lst Sq Error Cp @ 1500 K 0.52%.
C14H9 1-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1
2.68512700E+01 3.76046187E-02-1.45073939E-05 2.57354650E-09-1.72325596E-13 2
4.23039016E+04-1.21558510E+02-1.08335817E+01 1.41509842E-01-1.14430033E-04 3
3.59515492E-08 0.00000000E+00 5.29647223E+04 7.35361824E+01 5.50844247E+04 4
61062-82-6
C14H9 2-Phenantryl Radical Cp & S to 2000 K HF298=457. kJ REF=Rossi IJCK 40,
(2008)395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ
2.69145232E+01 3.75108645E-02-1.44533451E-05 2.56259489E-09-1.71565277E-13 2
4.21680300E+04-1.21898181E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3
3.56322071E-08 0.00000000E+00 5.28249541E+04 7.30061822E+01 5.49641530E+04 4
61062-76-8
C14H9 3-Phenantryl Radical Cp & S to 2000 K HF298=456.4 kJ REF=Rossi IJCK 40,
(2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ
2.69145233E+01 3.75108644E-02-1.44533450E-05 2.56259489E-09-1.71565277E-13 2
4.20958670E+04-1.21922235E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3
3.56322072E-08 0.00000000E+00 5.27527911E+04 7.29821279E+01 5.48919900E+04 4
61062-83-7 [F&W notation A3-]

2.68173412E+01 3.76935761E-02-1.45586251E-05 2.58486800E-09-1.73198001E-13 2
4.14405846E+04-1.21547559E+02-1.08929968E+01 1.41537035E-01-1.14205532E-04 3
3.57710437E-08 0.00000000E+00 5.21136455E+04 7.37137024E+01 5.42184687E+04 4
20199-82-0
any location REF=NIST 94; HF298=482.4 kJ REF=Blanquart & Pitsch JPC 111,
2.69114934E+01 3.74932135E-02-1.44433140E-05 2.56041721E-09-1.71398388E-13 2
4.20749749E+04-1.21842218E+02-1.08010161E+01 1.41471389E-01-1.14378265E-04 3
3.59040079E-08 0.00000000E+00 5.27398695E+04 7.34016121E+01 5.48679357E+04 4
120-12-7
C14H10 ANTHRACENE SIGMA=4 IA=39.0139 IB=185.153 IC=224.165 NU=390,624,753,
1007,1159,1260,1402,1478,1559,3028,3050,3081,139,488,760,860,980,236,473,739,
948,234,652,907,1146,1271,1316,1447,1625,3023,3056,3083,288,526,775,886,915,970,
599,809,999,1063,1166,1344,1398,1455,1538,3050,3092,390,523,901,1102,1180,1223,
1334,1490,1633,3055,3071,105,166,468,727,876,952 REF=Kudchadker & Kudchadker
JCT 11,(1979),1051 HF298=223.+/-10 kJ REF=NIST Webbook 2012 {HF298= 230.1 KJ
REF=KUDCHADKER KUDCHADKER & ZWOLINSKI J. Chem. Thermodynamics 11, (1979),1051;
HF298=208.3 kJ REF=Rossi IJCK 2008} MAX LST SQ ERROR @ 200 K 0.87%.
C14H10 Anthrace T 6/12C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1
2.65525584E+01 3.98056055E-02-1.45832337E-05 2.38598583E-09-1.44189139E-13 2
1.39988012E+04-1.22762639E+02-1.52519150E+00 6.91300299E-02 7.96153616E-05 3
-1.71563887E-07 7.83604136E-11 2.38013547E+04 3.31250041E+01 2.68205823E+04 4

C14H10 PHENANTHRENE SIGMA=2 IA=51.7329 IB=147.737 IC=199.470 NU=247,408,548,
711,832,1038,1094,1144,1163,1203,1247,1304,1352,1431,1443,1526,1602,1626,3002,
3037,3057,3072,3082,123,279,395,513,594,726,763,791,880,946,969,108,234,426,441,
494,713,735,819,874,951,441,536,619,712,876,1001,1040,1095,1173,1227,1282,1340,
1430,1458,1502,1572,1616,3019,3034,3047,3064,3094 HF298=202.2+/-2.3 kJ REF=NIST
Webbook 2012 average {HF298=207.1 kJ REF=KUDCHADKER KUDCHADKER & ZWOLINSKI JCT
11,(1979),1051; HF298=209. kJ REF=NIST 94/Webbook 2007} MAX LST SQ ERROR @
200 K 0.73%.
C14H10 Phenanth T 6/12C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1
2.66042825E+01 3.97675990E-02-1.45710303E-05 2.38414417E-09-1.44083321E-13 2
1.15427370E+04-1.22473909E+02-3.36413181E+00 8.50677802E-02 3.75500017E-05 3
-1.26667049E-07 6.14543114E-11 2.14305029E+04 4.07973319E+01 2.43189316E+04 4
183581-99-9 [71087-10-0 no specific location]

C14H10 5-Vinyl-Acenaphthylene C12H7-CH=CH2 SIGMA=1 STATWT=1 IA=70.3028
IB=119.8965 IC=187.9859 Ir(CH2=CH-)=3.39278 ROSYM=1 V(3)=920. cm-1 Nu=3256,
3242,3225,3222,3195,3192,3180,3175,3170,3142,1700,1665,1651,1643,1554,1529,1496,
1477,1462,1446,1407,1389,1348,1329,1283,1249,1230,1206,1188,1141,1111,1088,1056,
1037,1031,983.5,958,944,939,935,924,866,852,835,792,786,759,727,687,674.5,633,
617.5,587,555,536,488,468,444,415,354,281,236,193,170,144.3 REF=Burcat B3LYP/
6-31G(d) HF298=69.77+/-5. kcal Green RMG 2013 {HF298=90.22 kcal MOPAC 2000}
C14H10 5-VynylA T12/13C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1
2.56512672E+01 3.96753924E-02-1.44367567E-05 2.34760346E-09-1.41202449E-13 2
2.28034210E+04-1.13947739E+02-1.43524611E+00 7.41899561E-02 5.48045023E-05 3
-1.39956484E-07 6.54935754E-11 3.20012991E+04 3.50500747E+01 3.51094268E+04 4
484-17-3 2433-56-9
C14H10O Phenantrenol (any Location) HF298=33. kJ REF=NIST 94(2007) + Cp to 1000
K extrapolated using Wilhoit's polynomials to 5000 K Max Lst Sq Error Cp @
1000 K 0.56%.
C14H10O Phenantr T11/07C 14.H 10.O 1. 0.G 298.150 5000.000 F 194.22860 1
2.95530459E+01 4.04155118E-02-1.60091642E-05 2.91497737E-09-1.99585707E-13 2
-1.01792833E+04-1.36141567E+02 1.86060189E+01-3.63716443E-02 3.08794896E-04 3
-3.89835106E-07 1.55168865E-10-1.99286775E+03-5.40624758E+01 3.96896510E+03 4
103-30-0
C14H12 t-STILBENE C6H5-CH=CH-C6H5 SIGMA=2 STATWT=1 IA=31.06328 IB=312.8672
IC=351.54277 [Ir(C6H5)=10.50126 ROSYM=2 V(3)=1539. cm-1]x2 Nu=3154(2),
3091(2),3069(2),3038(2),2959(2),2907(2),1965,1944,1874,1795,1738,1606,1580,
1501(2),1453,1392(2),1339(2),1326(2),1212(2),1182(2),1155,1103(2),1072(2),
1033(2),985(2),958(2),906(2),845(2),766(2),735(2),691(2),[671,657,650,630,627],
547,534,[492,463,378(2),309,276,213,169,115.6,94.8] REF=IR Webbook 2005 [] PM3
HF298=223.3+/-4. kJ HF0=255.957 kJ REF=Maranz & Amertrout JCEng Data 13,(1968),
455 HF298(s)=136.7 kJ REF=ibid Max Lst Sq Error Cp @ 1300 K 0.58%.
C14H12 t-Stilbene A 8/05C 14.H 12. 0. 0.G 200.000 6000.000 B 180.24508 1
2.76375532E+01 4.24921182E-02-1.55591594E-05 2.54398669E-09-1.53646182E-13 2
1.36607137E+04-1.22903898E+02-3.74515101E-01 7.65060608E-02 6.07336685E-05 3
-1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04 4
N/A
C14H13 s-Bibenzyl Radical C6H5-CH2-CH*-C6H5 Estimated by Elke Goos using RMG
Thermo Data Estimator Group Additivity 2013 SIGMA=4 STATWT=2 HF298=61.1 kcal
REF=Green et al Reaction Mechanism Generator (RMG) Thermo Data Estimator 2013
from: <rmg.mit.edu> BDE(R-H)=85.9 kcal REF=Lay et al JPC 99,(1995),14514
C14H13 BibenzylradEG /13C 14H 13 G 250.000 5000.000 E 181.25302 1
2.85389885E+01 4.35996895E-02-1.52286190E-05 2.41248671E-09-1.42710559E-13 2
2.06164558E+04-1.27029309E+02 2.23525728E+00 5.56333481E-02 1.07889374E-04 3
-1.74716515E-07 6.81383819E-11 3.04900586E+04 2.30505020E+01+1.14939875E+03 4
103-29-7
C14H14 BIBENZYL C6H5C2H4C6H5 SIGMA(Exter)=2 STATWT=1 IA=33.8630 IB=314.7877
IC=340.5755 (Ir(C6H5)=15.115526 ROSYM=2 V(3)=1035 cm-1)x2 Ir(C6H5CH2)=61.97503
ROSYM=2 V(3)=980. cm-1 Nu=3208(2),3195(2),3186(2),3171.5(4),3098,3076,3052,
3042,1665(2),1644(2),1546(2),1531,1514,1501(2),1388,1374,1359,1361(2),1312,1311,
1234(2),1213(2),1192(2),1177,1121,1098,1058(2),1020,1018(2),1010,993,992,964(2),
865,860(2),807,780,775,758,716(2),637,636,625,538,532,483,418(2),374,317,295,
237,120.8,61.4 REF=Burcat G3B3 calc. HF298=135+/-1.3 kJ REF=Coleman & Pilcher
Trans Faraday Soc. 62,(1966),821-827. {HF298=143.51 KJ REF=Benson; HF298=179.6
kJ REF=Green RMG 2013} Max Lst. Sq. Error Cp @ 200 K 0.9%. HF298(Liq)=52.62 kJ
HF298(solid)=51.5+/-1.3 kJ
C14H14 Bibenzyl T 5/04C 14.H 14. 0. 0.G 200.000 6000.000 B 182.26096 1
2.65979897E+01 4.68689340E-02-1.69056103E-05 2.73737090E-09-1.64235887E-13 2
3.18810786E+03-1.14827874E+02 1.30521842E+00 5.76220698E-02 1.22418244E-04 3
-2.18120750E-07 9.59096665E-11 1.26627763E+04 2.90742354E+01 1.63088384E+04 4
1120-36-1
C14H28 1-tetradecene CH2=CHC12H25 Data taken from TRC 12/1953 tables to 1500 K
and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-49.36 kcal
HF0=-128.5 kJ {HF0=-132.6 kJ REF=TRC 52} Max Lst Sq Error Co @ 400 & 1300 K
0.57%
C14H28 1-tetra T 4/10C 14.H 28. 0. 0.G 298.150 5000.000 C 196.37212 1
2.92612170E+01 8.36882496E-02-3.29144583E-05 6.01622692E-09-4.14730329E-13 2
-4.01285609E+04-1.13578196E+02-3.32369651E+00 1.70787378E-01-1.23665183E-04 3
5.31280659E-08-1.12900593E-11-3.04458638E+04 5.68015319E+01-2.48387746E+04 4
295-17-0
C14H28 CycloTetraDecane SIGMA=1 STATWT=1 IA=121.2866 IB=172.451 IC=273.5823
Nu=52.65,65.92,79.42,116,128.5,144.5,166.5,186.5,203.6,211,246.5,266,289,291,311,
339,375,405,439,471,513,523,719,728,735,753,760,781,825,838,849,876,898,912,940,
947,973,996,1006,1031,1036,1056,1062,1071,1086,1096(2),1099.5,1117,1139,1164,
1183,1188,1211,1238,1252,1267.5,1293.5(2),1308.5,1319,1325,1332,1339,1342(2),
1348,1353,1369,1382.2(2),1390,1395.2(2),1407,1411.6(2),1417,1495.3(2),1500.3(2),
1503(2),1510.2(4),1517,1520.5(2),1527,3012.5(2),3016(2),3017,3021(2),3025(2),
3028.1(2),3029.5,3034(2),3050(3),3055(2),3062.5(2),3065,3068,3071,3075.5,3091,
3097,3106 REF=Burcat B3LYP/6-31G(d) HF298=-239.2+/-2.3 kJ REF=Frisch et al
JACS 86,(1964),335 {HF298=-241.4 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K
0.83%.
C14H28 Cy4Decane T 3/12C 14.H 28. 0. 0.G 200.000 6000.000 B 196.37212 1
2.72107032E+01 8.62589836E-02-3.10224889E-05 5.01180297E-09-3.00171900E-13 2
-4.49921289E+04-1.23228109E+02 1.10356442E+01 3.37215522E-04 3.54395253E-04 3
-4.60661801E-07 1.82052517E-10-3.43809033E+04-8.64549963E+00-2.87689834E+04 4
544-63-8
C14H28O2 Myristic (Tetradecanoic) acid n-C13H27COOH SIGMA=1 STATWT=1
Ir(CH3)=0.52574 ROSYM=3. V(3)=340. cm-1 Ir(C2H5)=5.63081 ROSYM=1 V(3)=900.
cm-1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800. cm-1 Nu=45.81,62.89,77.05,82.4,90,
107,126,136,155,159,185,223,242,250,266,291,330,390,434,493,507.5,530(2),635,
672,732,736(2),750,767,803,831.5,855,877,884,900,941,973.5,983,1008,1021.5,1030,
1035,1047,1064,1070,1084(2),1089,1105,1141,1148,1162.5,1179,1218,1240,1248,1271,
1279,1294,1298,1312,1320,1327,1331,1337,1341.5(2),1348,1353,1361,1390.5,1394,
1412,1416(3),1426,1432,1472.5,1495,1497(2),1499.37(2),1501,1508(2),1514,1517,
1520,1525,1526.5,1845,3009(3),3014(4),3026(3),3034,3037,3039,3041.5(2),
3044.5(2),3050,3053,3061.5,3070,3071,3077(2),3097.5,3106,3110,3753 REF=Burcat
B3LYP/6-31G(d) HF298=-160.7+/-3.5 kcal REF=Osmont et al IJCK 39,(2007),481
{HF298=-163.5+/-0.9 kcal REF=Adrianse et al Recl Trav Chim Pays-Bas 84, (1965),
393; HF298=-165.8 kcal REF=Domalski & Hearing JPCRD 22,(1993),805;
HF298=-163.7+/-2.9 kcal REF=Swain et al JACS 86,(1964),2562} HF298(liq)=-834.1
/-834.7+/-1.5 kJ REF=NIST Webbook 2008. Max Lst Sq Error Cp @ 200 K 0.66%.
C14H28O2 Myristc T 5/11C 14.H 28.O 2. 0.G 200.000 6000.000 B 228.37092 1
3.26559597E+01 8.47272883E-02-3.05709950E-05 4.94656163E-09-2.96508036E-13 2
-9.86094391E+04-1.42267204E+02 1.60516759E+01 2.79601992E-03 3.44722151E-04 3
-4.50434902E-07 1.78327362E-10-8.80166445E+04-2.61463263E+01-8.08669182E+04 4
106-33-2
C14H28O2 Ethyl Lauric ester (Ethyl Dodecanoate) C11H23COOC2H5 HF298=-157.2
kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization
"anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481
HF298(liq)=-732.6 kJ REF=Webbook NIST 2009. Max Lst Sq Error Cp @ 1500 K 0.30%
C14H28O2 Ethyl D T 7/09C 14.H 28.O 2. 0.G 298.150 5000.000 D 228.37092 1
3.24284480E+01 8.55319704E-02-3.33481266E-05 5.94879353E-09-3.98815146E-13 2
-9.57757641E+04-1.31959238E+02 5.56075248E-01 1.48709368E-01-4.30450949E-05 3
-4.37222317E-08 2.75281828E-11-8.54274106E+04 3.93496886E+01-7.91056599E+04 4
629-59-4
C14H30 n-Tetradecane Calculated from TRC/10/75 values to 1000 K, Extrapolated
using Wilhoit's polynomials to 5000. K HF298=-332.1+/-1.8 kJ REF=Prosen &
Rossini J Res NBS (1945),263 {HF298=-332.03 kJ REF=Thergas} Max Lst Sq Error
Cp @ 200 K 0.82% @ 2100 K 0.33%.
n-C14H30 Tetrade T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 C 198.38800 1
4.04003173E+01 7.08444774E-02-2.77400669E-05 5.12326120E-09-3.57048031E-13 2
-5.96395764E+04-1.76386929E+02 2.15069837E+01-2.14808301E-02 4.07300016E-04 3
-5.30537029E-07 2.11481800E-10-4.80496471E+04-4.54774200E+01-3.99422215E+04 4
610-48-0
C15H12 1-Methyl Anthracene C14H9-CH3 SIGMA=1 STATWT=1 IA=57.6869
Nu=3202.3(2),3195(2),3181(2),3174.6(2),3170,3127,3086,3034,1684,1679,1639,1615,
1598,1524,1513,1497.5(2),1469,1443,1433,1425.5,1414.5,1389,1345,1305.5,1300,
1287.5,1227,1201,1195,11778,1162,1098,1068,1061,1036,993,988,978.5,964,923,919,
901.5,895,862(2),802(2),778,764,750,730,657,631,594,553(2),523,508,485,450,405,
394,322,290,250.5,205,200,184.5,93 REF=Burcat B3LYP/6-31G(d) HF298=44.2 kcal
C15H12 1-MethylA T10/13C 15.H 12. 0. 0.G 200.000 6000.000 B 192.25578 1
2.74647174E+01 4.60944365E-02-1.67359376E-05 2.72210629E-09-1.63838816E-13 2
8.78124386E+03-1.26483245E+02-1.36983741E+00 7.85547945E-02 6.89929846E-05 3
-1.60305114E-07 7.35086558E-11 1.88316184E+04 3.32982675E+01 2.22421766E+04 4
832-64-4 or 31711-53-2
C15H12 4-Methyl Phenantrene SIGMA=1 STATWT=1 IA=72.5593 IB=159.239
IC=230.6717 Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1 Nu=3322,3207(2),3197,3189,
3186,3179.2(2),3176,3124,3103,3044,186,1669,1655.5,1624,1583,1550,1542,1529,
1501,1484,1467,1447.5,1431.5,1378,1361,1328,1306,1269,1252,1239,1204.5,1199,
1190,1162,1142,1084.5,1073,1056,1010,987,983,977,966,948,908,884,855,843,812,
807,790,757,732,727,681,611,582,565,545,517.5(2),497,471,421,405,348,336,278,
254.5,231,183,91.67 REF=Burcat B3LYP/6-31G(d) HF298=195.8+/-1.1 kJ REF=Web-
book Max Lst Sq Error Cp @ 200 K 0.73%.
C15H12 4-Methy T10/13C 15.H 12. 0. 0.G 200.000 6000.000 B 192.25578 1
2.65916578E+01 4.68870240E-02-1.70256716E-05 2.76951936E-09-1.66706805E-13 2
1.02425290E+04-1.22006755E+02-1.53969632E+00 7.22202672E-02 8.71365285E-05 3
-1.78927338E-07 8.01660610E-11 2.03441888E+04 3.53858385E+01 2.35491929E+04 4
4569-45-3
C15H14 (,9-Dimethyl Fluorene SIGMA=2 STATWT=1 IA=79.4530 IB=152.7553
3190.5(2),3179.6(2),3172.7(2),3128.1(2),3114,3109,3042.5(2),1661(2),1638,1634,
1527,1522,1513.5(2),1498(2),1488.5(2),1431,1409,1393.1354,1328,1325,1278,1250,
1233,1187.5(2),1164,1156,1140,1114,1101,1053.2(2),1035,1024,983.2(2),954,944(3),
890,884,806.5,803,777.2(2)767,752,717,635,606,581,579,556,519,496,438,420,355,
323.6(2),284,241,237.5,204,194,124.5 REF=Burcat B3LYP/6-31G(d). HF298=105.3 kJ
Max Lst Sq Error Cp @ 200 K 0.61% @ 1300 K 0.58%.
C15H14 9,9 dime T 4/14C 15.H 14. 0. 0.G 200.000 6000.000 B 194.27166 1
2.80680992E+01 5.02138236E-02-1.81580572E-05 2.94525942E-09-1.76923887E-13 2
-1.18242877E+03-1.30572338E+02-4.43898393E-01 8.01095117E-02 7.32275544E-05 3
-1.65186867E-07 7.51859002E-11 8.88032098E+03 2.79964065E+01 1.26646068E+04 4
80-05-7
C15H16O2 BisPhenol (HO-C6H4-)2C(CH3)2 SIGMA=8 STATWT=1 IA=96.3968
IB=325.197 IC=368.0958 [Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1]x2
[Ir(OH)=0.1336 ROSYM=1 V(3)=1213. cm-1]x2 Nu=3823.5(2),3217(2),3201.5(2),
3192(2),3160(2),3126.4(2),3116.5(2)3047,3042,1674(2),1645,1642,1559,1557,
1522.5(2),1508,1499.5,1472(2)1432,1410,1379.5(2),1339.4(2),1307(2),1264,1252,
1208.5(2),1202(2),1173,1143,1137,1129,1107,1034,1028.5(2),962.5(2),954(2),942,
932,857,847.5,844(2),818(2),769,744,732,657(2),646,575,565,543,497,476,430,
423(2),411,385,345.5(2),341,333,323,299,272.4(2),229,191.5,159 REF=Burcat
B3LYP/6-31G(d) HF298=-60.0 kcal REF=NIST 94 HF298(solid)=-349.4+/-1.7 kcal
REF=Webbook 2014 Max Lst Sq Error Cp @ 1300 K 0.53%.
C15H16O2 BisPhe T 3/14C 15.H 16.O 2. 0.G 200.000 6000.000 C 228.28634 1
3.36910150E+01 5.43226596E-02-1.94867119E-05 3.14461663E-09-1.88252455E-13 2
-4.62053961E+04-1.57013236E+02-3.95298546E+00 1.23741981E-01 4.49099248E-06 3
-1.11899619E-07 5.91029578E-11-3.43608076E+04 4.51394094E+01-3.01929999E+04 4
13360-61-7
C15H30 1-Pentadecene CH2=CHC13H27 Calculated from TRC/12/52 values to 1500 K.
Extrapolated using Wilhoit's polynomials. HF298=-54.31 kcal HF0=-35.37 kcal
<HF0=-35.34 kcal REF=TRC/52} Max Lst Sq Error Cp @ 1200 K 0.40%
C15H30 1-penta T 5/10C 15.H 30. 0. 0.G 298.150 5000.000 C 210.39870 1
3.12531598E+01 8.94558726E-02-3.47072393E-05 6.28152455E-09-4.30126973E-13 2
-4.36288753E+04-1.22313396E+02 3.61610658E+00 1.30413966E-01 4.19701765E-07 3
-8.22388395E-08 3.96422554E-11-3.40642348E+04 2.95637323E+01-2.73296971E+04 4
1002-84-2
C15H30O2 n-Pentadecanoic acid C14H29COOH SIGMA=1 STATWT=1 IA=39.2694
IB=1318.3135 IC=1341.3723 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 estim
Ir(C2H5)=5.63081 ROSYM=1 V(3)=3147. cm-1 Ir(C3H7)=~7.0 estim ROSYM=1
V(3)=700. cm-1 Ir(-COOH)=7.258 ROSYM=1 V(3)=272. cm-1 Estimated as in Stear-
ate radical Nu=3753,3117,3106,3100,3081,3079,3076.5,3074,3064,3060,3055(2),
3049,3045,3043,3040(2),3035,3031,3026,3024,3022,3019,3016,3012.6(2),3010(2),
3077(2),1845,1527,1524,1521,1517,1512.2(2),1506,1503.2(2),1501,1498(2),
1495.5(2),1474,1430(2),1418,1415.5(2),1411,1396,1386,1376,1368,1357,1344(3),
1334,1332.3(2),1318,1315,1301,1294,1284,1280,1252,1247,1225,1209,1196,1169,
1141,1137,1107,1094,1085,1079,1070,1068,1062,1054,1036,1029,1010,998,989,948,
925,915,909,889,874,840,801,781,764,748,741,736,733,673,637,539.5,521,498,473,
448,419,385,319,286,283,238,228,203,172,158,152,151,122,109,105,96.4,77.5,54,
47.6,43.8 REF=Burcat B3LYP/6=31G(d,p) HF298=-167.6 kcal REF=NIST 94
{HF298=-165.40 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 & 6000 K 0.63%
C15H30O2 n-acid T 3/11C 15.H 30.O 2. 0.G 200.000 6000.000 B 242.39750 1
3.38322569E+01 9.15379558E-02-3.30674176E-05 5.35374175E-09-3.21023949E-13 2
-1.02921028E+05-1.45424049E+02 1.81514952E+01-1.71337621E-03 3.70732020E-04 3
-4.77563231E-07 1.87728605E-10-9.20950952E+04-3.17936543E+01-8.43391132E+04 4
124-10-7
C15H30O2 methyl Myristate (Tetradecanoic acid methyl ester) C13H27COOCH3
HF298=158.4 kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected
atomization "anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481
{HF298=-679.23 kJ REF=Thergas calc.; HF298=-161.0+/-1.3 kcal REF=Freedman
Bagby JAOCS 66,(1989),1601; HF298=-157.4+/-1.7 kcal REF=Adrianse et al Rec
Trav Chim Pays-Bas 84,(1965),393} HF298(liq)=-759.4 kJ REF=NIST Webbook 2007
C15H30O2 memyristaT 2/08C 15.H 30.O 2. 0.G 298.150 5000.000 E 242.39750 1
3.54129227E+01 9.07344703E-02-3.53828539E-05 6.31259441E-09-4.23208092E-13 2
-9.78227369E+04-1.47847377E+02 7.84840405E+00 1.10120534E-01 7.35332006E-05 3
-1.69449066E-07 7.44657989E-11-8.72939878E+04 8.49935427E+00-7.97095199E+04 4
629-62-9
C15H32 n-PentaDecane From TRC tables 10/75 HF298=-354.8+/-2.0 kJ REF=Prosen
& Rossini J Res NBS (1945),263 HF298(liq)=-428.8+/-2.0 kJ REF=Prosen &
Rossini ibid. Max Lst Sq Error Cp @ 200 K 0.81% @2100 K 0.33%
C15H32 n-PentaDe T 2/10C 15.H 32. 0. 0.G 200.000 5000.000 C 212.41458 1
4.22048667E+01 7.67209788E-02-2.95720517E-05 5.39289272E-09-3.72487743E-13 2
-6.32651036E+04-1.83862573E+02 2.30078383E+01-2.50591511E-02 4.48515847E-04 3
-5.90443253E-07 2.38352918E-10-5.13266878E+04-4.95873206E+01-4.26723884E+04 4
39438-10-3 ??
C16H9 1-Pyrenyl Radical STATWT=2 HF298=476.9 kJ REF=Rossi IJCK 2008 Cp & S
Extrapolated 2100-5000 using Wilhoit's polynomials. {HF298=522.87 kJ
REF=Blanquart & Pistch JPC 111,(2007),6510} Max Lst Sq Error Cp @ 1500 K 0.52%
C16H9 1-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 D 201.24266 1
3.00967288E+01 4.04689492E-02-1.56794422E-05 2.78941318E-09-1.87152786E-13 2
4.30760559E+04-1.40664006E+02-1.23929675E+01 1.57335952E-01-1.27644198E-04 3
4.00227668E-08 0.00000000E+00 5.51080673E+04 7.93826204E+01 5.73575593E+04 4
61062-84-8
C16H9 2-Pyrenyl Radical STATWT=2 HF298=473.8 kJ REF=Rossi IJCK 40,(2008),395
Cp & S Extrapolated 2100-5000 using Wilhoit's polynomials. Max Lst Sq Error Cp @
1500 K 0.52%
C16H9 2-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 D 201.24266 1
3.01698897E+01 4.04050364E-02-1.56613715E-05 2.78717494E-09-1.87053383E-13 2
4.26863393E+04-1.41038735E+02-1.23297305E+01 1.57365218E-01-1.27786480E-04 3
4.00964250E-08 0.00000000E+00 5.47161817E+04 7.90370632E+01 5.69847171E+04 4
61062-85-9 [F&W notation A4-]

C16H9 4-Pyrenyl Radical STATWT=2 HF298=479.2 kJ REF=Rossi IJCK 40,(2008),395
Cp & S Extrapolated 2100-5000 using Wilhoit's polynomials. {HF298=522.87 kJ
REF=Blanquart & Pitsch JPC A 111,(2007),6510} Max Lst Sq Error Cp @ 1500 K 0.51
C16H9 4-Pyrenyl T11/07C 16.H 9. 0. 0.G 298.150 5000.000 D 201.24266 1
3.01537749E+01 4.03944458E-02-1.56450085E-05 2.78253849E-09-1.86652089E-13 2
4.33354330E+04-1.40940821E+02-1.24212985E+01 1.57659919E-01-1.28231798E-04 3
4.03266930E-08 0.00000000E+00 5.53833305E+04 7.95073498E+01 5.76341841E+04 4

C16H10 PYRENE SIGMA=2 IA=82.22 IB=149.195 IC=231.42 NU=3020,3019,3014,
3013,3003,3002,2996,2994,2993,2992,1654,1621,1604,1603,1566,1499,1493,1432,1427,
1425,1394,1384,1296,1281,1230,1220,1217,1203,1183,1164,1151,1134,1074,1071,1049,
1028,999,992,988,982,975,922,916,911,850,822,807,800,778,777,756,715,704,671(2),
569,564,524,523,504,485,483(2),440,392,391,341,255,245,210,149.5,95.1
REF=C.MELIUS DATABASE BAC/MP22 #255 AA70 HF298=225.5+/-2.5 kJ REF=NIST Webbook
2012 {HF298=225.7 KJ REF=Smith et. al, JCT 12,(1980),919; HF298=230.9 kJ
REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.80%.
C16H10 Pyrene T 6/12C 16.H 10. 0. 0.G 200.000 6000.000 B 202.25060 1
2.99100370E+01 4.26680281E-02-1.57338134E-05 2.58516829E-09-1.56679506E-13 2
1.27624176E+04-1.41870304E+02-4.04244612E+00 9.15520165E-02 5.14380972E-05 3
-1.52760613E-07 7.30856860E-11 2.40702419E+04 4.36665325E+01 2.71212615E+04 4
72307-77-8
C16H10 1-Ethynyl Anthracene 1-C14H9-CCH SIGMA=1 STATWT=1 IA=77.6675
IB=217.1101 IC=294.7776 No Internal Rotor Nu=3489,3213,3206,3198(2),3194,
3181.3(2),3174.4(2),2215.5,1684,1666,1632,1607,1593,1522.5,1498,1470,1439,1428,
1412,1382,1344,1303.5,1300,1280,1222,1201,1193,1177,1162,1089,1037,1024,995,982,
967,924.6(2),921,897,869,863,811,799,777,767,749,723,662,645,636,631,578,575,
571,536,508,485,482,448,388,374,364,275,245,241,164,119.5,93.3,79 REF=Burcat
B3LYP/6-31G(d) HF298=106.19 kcal REF=Green et al RMG Thermo Estimator 2013
Max Lst Sq Error Cp @ 200 and 1300 K 0.58%.
C16H10 1-EthynylAnT11/13C 16.H 10. 0. 0.G 200.000 6000.000 B 202.25060 1
2.95846429E+01 4.20092595E-02-1.52774140E-05 2.48787937E-09-1.49876435E-13 2
3.95990996E+04-1.35013595E+02-2.82878381E+00 9.87968092E-02 1.49976876E-05 3
-1.07218770E-07 5.49075483E-11 4.99422283E+04 3.97698510E+01 5.34365777E+04 4
N/A anion 1222076-25-6

C16H29O2 Palmitoleate radical C6H13CH=CHC7H14COO* SIGMA=1 STATWT=2
Ir(C2H5)=5.63081 ROSYM=1 V(3)=3147. cm-1 Ir(C3H7)=~7.0 estim ROSYM=1
V(3)=~3700. cm-1 Ir(-COO*)=7.258 ROSYM=1 V(3)=272. cm-1 Estimated as in Stear-
ate radical Nu=3144,3120,3111,3105,3098,3090.5,3081,3078,3071,3068,3058(2),
3051,3043.3(2),3040,3037(2),3033,3027(2),3021(2),3014,3011(2),3009(2),3005,1741,
1597.1527.5(2),1519(2),1513,1509(2),1502(2),1499(3),1489,1467,1448,1426,1416(3),
1403,1395,1369,1361,1344(2),1342,1335,1330,1326,1321(2),1311,1305,1285,1281,
1275,1248,1241,1234,1228,1186,1163,1136(2),1113,1100,1068(2),1063,1058,1049,
1043,1030,1019(2),1013,1007,1000,989,945,910(2),901,893,833,804,772,750,741,
735(3),623,596,546,539,501,458,444,410,382,310,298,265,246,216,203,174,157(2),
146,135,116,101.5(2),80.4,76.27,55.67,45.6(2) HF298=-83.3 kcal REF=Osmont et
al Combust & Flame 2008 Max Lst Sq Error Cp @ 1300 K 0.67%
C16H29O2 palmoleR T 9/08C 16.H 29.O 2. 0.G 200.000 6000.000 C 253.40026 1
3.66629085E+01 9.10158515E-02-3.33150491E-05 5.43843037E-09-3.27886310E-13 2
-6.17036225E+04-1.60811191E+02 1.83870154E+01-1.17956807E-03 3.83142596E-04 3
-4.96731319E-07 1.95855530E-10-4.98434808E+04-3.22551352E+01-4.19179483E+04 4
373-49-9
C16H30O2 Palmitoleic (9-Hexadecenoic-cis) acid C6H13CH=CHC7H14COOH STATWT=1
est Ir(C2H5)=6.19566 ROSYM=1 V(3)=900. cm-1 est Ir(OH)=0.14246 ROSYM=1
V(3)=280. cm-1 est Ir(COOH)=7.026 ROSYM=1 V(3)=1800. cm-1 Nu=43.16,46.40,
61.52,67.75,85.33,96.97,105,111,128,145,152,161,180,213,243.5,251,262,281,290,
367,384,430,472,500,518,523,566,635,678,737,738,743,757,773,806,824,843,860,884,
899,916,972,989,1003,1011,1015,1020,1034,1043,1050,1053,1069,1073,1084,1090,
1110,1118,1142,1149.5,1166,1197,1219.5,1242,1249,1267,1280,1289,1296,1316,1320,
1326,1333.5,1336.5,1342,1347,1349,1351,1355,1359,1368,1388,1401,1416,1417.5,
1422.5,1427,1440.5,1441,1491,1508(2),1513,1514,1515.5,1517,1522,1525,1530,
1533.5,1534,1541,1543,1754,1847,3005,3006,3011,3012,3014,3016,3020,3023,3028,
3029,3034,3040,3041,3044,3045,3047,3051,3055,3055,3063,3071(2),3078,3082,3098,
3106,3111,3121,3126.5,3686 REF=Burcat B3LYP/6-31G(d,p) HF298=-139.9 kcal
REF=Osmont et al IJCK 39,(2007),481 {HF298=-144.2 kcal REF=NIST 94}
HF298(liq)=-713.4 kJ REF=Rogers Hoyte Ho JCS Farad Trans 1, 74,(1978),46 Max
C16H30O2 acid T 3/11C 16.H 30.O 2. 0.G 200.000 6000.000 B 254.40820 1
3.64144956E+01 9.21016214E-02-3.32391174E-05 5.37984870E-09-3.22564798E-13 2
-8.99864535E+04-1.60518267E+02 1.76604126E+01 7.17024973E-03 3.64782488E-04 3
-4.79090032E-07 1.89811165E-10-7.83498290E+04-3.10925546E+01-7.04000115E+04 4
876656-60-9
C16H31O2 Palmytat-oxy Radical C15H31C(O)O* SIGMA=1 STATWT=2 Ia=21.2683
Ib=1790.1072 Ic=1803.1849 Ir(-COO*)=7.258 ROSYM=1 V(3)=272. cm-1
Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5-)=5.63081 ROSYM=1 V(3)=3147.
cm-1 Ir(C3H7)~7.0 (estim) ROSYM=1 V(3)~3700. cm-1 Nu=3107.5(2),3098,3078(2),
3073,3065(2),3053(2),3048,3041.5(2),3038(2),3034(2),3031.5(2),3027(2),3021(2),
3015,3014,3011.5(2),3010(2),3007.5(2),1597,1531,1527(2),1521,1517,1513(2),1507,
1502(3),1499(2),1497(2),1467,1427,1418(2),1415.5(2),1411,1400,1384,1364,1350(2),
1344(2),1341,1336(2),1329(2),1317,1314,1294(2),1272,1269,1249,1245,1228,1221,
1213,1164,1146,1135,1110,1074,1071(2),1078(2),1065,1060,1050,1033.5(2)1020,1009,
993,987,984,949,904(2),901,860,821,787,762,746,738,736(3),622,543,517,514,486,
454,424,367,349,277,255,248,203,175(2),159,153,150,134,124(2),104,92.15,89.84,
72.14,59.3,48.21,42.36 HF298=113.6 kcal REF=Osmont,Catoire et al Comb & Flame
2008 from B3LYP/6-31G(d,p) Max Lst Sq Error Cp @ 200 K and 1300 K 0.68%
C16H31O2 palmita T 7/08C 16.H 31.O 2. 0.G 200.000 6000.000 C 255.41614 1
3.65257026E+01 9.65119167E-02-3.52961909E-05 5.75884438E-09-3.47087232E-13 2
-7.73378659E+04-1.61211214E+02 2.06532067E+01-1.71726209E-02 4.34603807E-04 3
-5.49704527E-07 2.14773320E-10-6.54146724E+04-4.14590025E+01-5.71654132E+04 4
57-10-3
C16H32O2 Palmitic (Hexadecanoic) acid C15H31COOH SIGMA=1 STATWT=1 IA=46.7303
IB=1527.1175 IC=1554.955 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 est
Ir(C2H5)=6.19566 ROSYM=1 V(3)=900. cm-1 est Ir(OH)=0.14246 ROSYM=1
V(3)=280. cm-1 est Ir(COOH)=7.026 ROSYM=1 V(3)=1800. cm-1 Nu=39.2,42.9,61.8,
65.34,75.2,87.7,95.7,117.5,134,140.6,143,160,181,216,219,248,252,262.5,317,359,
368,434,448,452,522,528.5,542,638,678,733,735.5,741,748,761,776,798,838,856,878,
898,906,927,936,960,980,1004,1017.5,1026,1039,1048,1058,1069.5,1071,1075,1090,
1096,1102,1114,1149,1151,1169,1199,1217,1236,1246,1268,1270,1289,1304,1307,1316,
1324,1331,1340,1343,1345,1347,1354(2),1366,1368,1378,1385,1412(2),1424(2),
1427(2),1439,1442,1491,1511.5(2),1512.2(2),1515(3),1521,1522.3(2),1529.6(2),
1533.5(2),1543(2),1847,3010(2),3011,3012,3013.5,3016(2),3020.5(2),3023,
3027.3(2),3027.5,3032,3035,3039,3041.5(2),3042,3044(2),3055(4),3070,3077(2),
3081(2),3101,3106,3110,3686 REF=Burcat B3LYP/6-31G(d,p) HF298=-170.1+/-6. kcal
REF=Osmont et al IJCK 39,(2007),481 {HF298=-172.5 kcal REF=NIST 94;
HF298=-176.3+/-2 kJ REF=Adrianse et al Recl Trav Chim Pays-Bas 84, (1965),393}
HF298(liq)=-892.2 kJ REF=NIST Webbook 2007 Max Lst Sq Error Cp @ 200 & 1300 K
0.65%
C16H32O2 Palmitic T 4/11C 16.H 32.O 2. 0.G 200.000 6000.000 B 256.42408 1
3.63090539E+01 9.85114265E-02-3.55618002E-05 5.75692013E-09-3.45223395E-13 2
-1.05702587E+05-1.61811457E+02 1.86704806E+01-2.98830794E-03 4.07493996E-04 3
-5.24731046E-07 2.06225254E-10-9.36915155E+04-3.48099703E+01-8.55971549E+04 4
124-06-1
C16H32O2 EthylMyristate (EthylTetradecanoate) C13H27COOC2H5 HF298=-166.6 kcal
HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization "anharmonic"
data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 {HF298=-679.23 kJ
REF=Thergas calc.} HF298(liq)=-802.9 kJ REF=NIST Webbook 2007 Max Lst Sq
Error Cp @ 1500 K 0.31%
C16H32O2 ethyl T 2/08C 16.H 32.O 2. 0.G 298.150 5000.000 E 256.42408 1
3.72942608E+01 9.70995995E-02-3.79094465E-05 6.77144496E-09-4.54503822E-13 2
-1.03011673E+05-1.56422692E+02 3.35392837E+00 1.47345798E-01 9.64733333E-06 3
-1.12672184E-07 5.49838292E-11-9.12734593E+04 2.98610525E+01-8.38358965E+04 4
54915-71-8
C16H33 s-Hexadecyl Secondary Radical SIGMA=1 STATWT=2 REF=THERM PROGRAM FROM
PARENT n-C16H34 - Secondary Proton. HF298=-43.42 kcal {HF298=-43.4 kcal
REF=NIST94} Max Lst Sq Error Cp @ 1500 K 0.46%
C16H33 Hexadecyl S05/01C 16.H 33. 0. 0.G 298.150 5000.000 F 225.43802 1
3.98439293E+01 8.75342823E-02-3.29289436E-05 5.80687633E-09-3.88795213E-13 2
-4.21912004E+04-1.63931267E+02 6.75173475E+00 1.22107685E-01 4.28435207E-05 3
-1.27980217E-07 5.58389417E-11-2.94419695E+04 2.27406424E+01-2.18496676E+04 4
544-76-3
C16H34 n-Hexadecane (Cetane) SIGMA=2 ROSYM=2x13 STATWT=1 HF298=-89.51 kcal
REF=NIST 94 + Thergas + THERM Max Lst Sq Error Cp @ 1500 K 0.36
C16H34 Hexadecan S 5/01C 16.H 34. 0. 0.G 298.150 5000.000 E 226.44596 1
3.93197519E+01 9.11470601E-02-3.39721140E-05 5.94437262E-09-3.95796331E-13 2
-6.51665791E+04-1.66160224E+02-2.28147400E+00 1.85127971E-01-9.91782207E-05 3
1.43398377E-08 3.73230542E-12-5.17449265E+04 5.60024917E+01-4.50429238E+04 4
36653-82-4 also 124-29-8

C16H34O 1-Hexadecanol (n-Cetyl Alcohol) C16H33OH SIGMA=1 STATWT=1 IA=29.9149
IB=1551.6343 IC=1568.2168 Ir(OH)=0.14246 ROSYM=1 V(3)=180. cm-1; ROSYM=3
Ir(CH3)=0.52574 V(3)=272. cm-1; Ir(C2H5)=6.19566 ROSYM=1 V(3)=340. cm-1;
Ir(C3H7)=~7.0 ROSYM=1 V(3)=380. cm-1 Nu=3752.5,3110,3106,3088,3080,3079,3071,
3068,3060,3051,3044.2(3),3040.4(2),3036,3033,3031(2),3028.5(2),3026,3022,
3017(2),3012(5),3009.5(2),2998,2974,1559,1545,1541(2),1537,1531(2),1525.5(2),
1521.5,1514.6(7),1481,1441,1429(2),1426(2),1422,1416,1399,1378,1364,1358,
1355(2),1353,1350,1348,1344,1341,1339,1333,1325(2),1310,1302,1290,1280.5,1269,
1257.5,1245.5,1234,1223,1206,1203,1154,1118,1094,1087.5,1077,1074(2),1072,
1064.5(2),1055,1050,1038,1023,1020,1014,990,988,972(2),928,888,859,854,818,788,
765,753,745,745,738(3),541,515,507,452,436,370.5,347,280.7(2),268,263,243,200.5,
175,171,160,152,145,134,125,116,96,91,78,64,57,53 REF=Burcat G3B3 HF298=-517.5
+/-3.2 kJ REF=Gundry,Harrop,Head,Lewis JCT 1,(1975),417 Max Lst Sq Error Cp @
200. K 0.73% @ 1300 K 0.65%.
C16H34O Cetyl al T 2/13C 16.H 34.O 1. 0.G 200.000 6000.000 B 242.44056 1
3.30438058E+01 1.03928689E-01-3.74672796E-05 6.05982550E-09-3.63150245E-13 2
-8.16050181E+04-1.44424470E+02 2.33355873E+01-4.45027343E-02 5.06340612E-04 3
-6.18599594E-07 2.38628019E-10-7.05837643E+04-5.23629810E+01-6.22405890E+04 4
2381-21-7
C17H12 1-MethylPyrane 1-C16H9-CH3 SIGMA=1 STATWT=1 IA=93.2722 IB=186.9113
Ic=279.6627 Ir(CH3)=~0.54874 ROSYM=3 V(3)=400. cm-1 Nu=3213,3204,3194(2),
3183(2),3174(3),3127,3088,3039,1684,1666,1648,1639,1604,1558,1537,1529,1516,
1498,1476,1454(2),1441,1425,1409.5,1364,1356,1280.5,1276(2),1251,1216,1206,1192,
1178,1136.5,1130,1094,1072,1024,990,981.5,972,967,950,908,890.6,867,847.5,
833(2),810,778,773,730.5,706(2),695,604,598,554,546,524(2),507,490,453,425,417,
389,308,268.5,265,225,195,165,117 REF=Burcat B3LYP/6-32G(d) HF298=192.9+/-35.
kJ MOPAC PM6 REF=Rayne/Forest Google ISPAC 2013 free article {HF298=56.7 kcal
REF=Guohua Wang Google Books 2005 MOPAC MINDOd; HF298=47.21 kcal REF=Green
RMG 2013} Max Lst Sq Error Cp @ 200 K 0.65%.
C17H12 1-MePyrane T11/13C 17.H 12. 0. 0.G 200.000 6000.000 B 216.27718 1
2.98343677E+01 4.97117493E-02-1.81296763E-05 2.95758244E-09-1.78380659E-13 2
8.46998775E+03-1.40233213E+02-1.05215207E+00 7.89566250E-02 8.97026120E-05 3
-1.87336401E-07 8.39249583E-11 1.95428016E+04 3.23677803E+01 2.32004051E+04 4
N/A anion 646-26-4

C17H31O2 cis-MethynylPalmitoleate-C0 Radical C6H13CH=CHC7H14COOCH2* SIGMA=1
STATWT=2 IA=76.9638 IB=1426.3124 IC=1442.8158 Ir(C6H13-)=80.42 ROSYM=1
V3=2000. cm-1 Ir(-C(O)OCH2*)=12.1547 ROSYM=1 V(3)=2575. cm-1 Ir(C2H5)=5.6308
ROSYM=1 V(3)=3147. cm-1 Ir(-OCH2*)=3.8239 ROSYM=1 V(3)=900 cm-1 Nu=3301,
3165,3135,3129,3122,3111,3106,3088,3078.5(2),3069(2),3065,3061(2),3053,3050,
3044(2),3041,3034(3),3027(2),3025,3016(4),3006,1854,1752,1540(3),1529.5(2),
1525.5(2),1521(2),1517(2),1515,1508(2),1492,1441,1427.5(2),1414(3),1389.5(3),
1362,1353(3),1347(2),1341,1330(2),1317,1301,1286(2),1263(2),1248,1233,1209,1201,
1187,1178,1143,1132,1118,1103,1065,1075(2),1061,1057,1052,1032.5(2),1015(2),
1005,980,971,937,905.5(2),882,849,824,804(2),764,751(2),740,726,704,602,594,548,
525,479,455(2),426,375,349,332,314,279,266,247,230(2),218,169,152(2),138.1,
121.6,119.49,111.19,107.07,91.11,73.77,57.94,51.31,48.07 HF298=-378.6+/-8. kJ
REF=Osmont et al Energy & Fuels 21,(2007),2027 {HF298=-381.63 kJ REF=Thergas}
C17H31O2 PalmitoleT 7/08C 17.H 31.O 2. 0.G 200.000 6000.000 B 267.42684 1
4.05283789E+01 9.42778840E-02-3.42669905E-05 5.56849552E-09-3.34719360E-13 2
-6.68106030E+04-1.80351369E+02 1.70418995E+01 2.56960319E-02 3.37808175E-04 3
-4.57062458E-07 1.82289400E-10-5.39253382E+04-2.70139587E+01-4.55348541E+04 4
1981-50-6
C17H32O2 Margaroleic (9-Heptadecenoic cis) acid C8H17CH=CHC6H12COOH STATWT=1
Ir(-COOH)=7.026 ROSYM=1. V(3)=1800. cm-1 Nu=41.1,50.82,59.89,67.63,90.89,107,
110.5,117,122,132,146,157,169.5,205,216,230,256,265,276,313.5,318,356,372,426.5,
451,459,483,522,548,592.5,715,726,739,749,753,785,802,817,830,850,883,905,907,
935,971,980,1006,1015.5(2),1031,1034,1053,1057.5,1061,1073,1077,1086,1100,
1116.8(2),1134,1144,1178,1183,1201,1204,1231.5,1246,1255,1261,1280,1292.5,1304,
1317,1328.5(2),1343,1346(2),1350,1354.5(2),1361,1377,1389,1397,1407,1414,1418,
1426(2),1443,1504,1508(2),1515(2),1516.5,1518(2),1523,1526.5(2),1531(2),1535(2),
1543(2),1751,1845,3007,3013(2),3018(2),3024.9(2),3028.4(2),3032,3033,3037.5,
3042.4(2),3048,3052.5(2),3061,3066.2(2),3071,3078,3079(2),3087,3106,3111,3117,
3123,3127,3134,3160. REF=Burcat G3B3 HF298=-144.7 kcal REF=Osmont et al IJCK
39,(2007),481 Max Lst Sq Error Cp @ 1300 K 0.63%
C17H32O2 MargaroleT 3/12C 17.H 32.O 2. 0.G 200.000 6000.000 B 268.43478 1
3.63911169E+01 1.00315988E-01-3.62200359E-05 5.86345740E-09-3.51591059E-13 2
-9.29509509E+04-1.60055603E+02 2.10490927E+01-1.02708696E-02 4.19814816E-04 3
-5.32461771E-07 2.07867667E-10-8.13896598E+04-4.41202950E+01-7.28154515E+04 4
1120-25-8 1130-74-7
C17H32O2 cis-Palmitoleate (9-Hexadeceoic acid) methyl ester Z or cis
C6H13CH=CHC7H14COOCH3 HF298=-137.7 kcal HF Cp & S calculated using B3LYP/
6-31G(d,p) corrected atomization "anharmonic" data 300-5000 K REF=Osmont et al
IJCK 39,(2007),481 {HF298=-587.4+/-15. kJ REF=NIST 94 + Thergas-Yoneda}.
HF298(liq)=-674.29 kJ REF=Rogers & Siddiqui JPC 79,(1975),574. Max Lst Sq Error
Cp @ 1500 K 0.39%
C17H32O2 methylp T02/08C 17.H 32.O 2. 0.G 298.150 5000.000 E 268.43478 1
3.63789918E+01 1.01939051E-01-4.04827267E-05 7.35698861E-09-5.01182895E-13 2
-8.82409829E+04-1.44283936E+02 2.46716723E+00 1.60528775E-01-2.39375726E-05 3
-7.37578523E-08 3.93212016E-11-7.68248385E+04 4.03846948E+01-6.92929349E+04 4
N/A (646-26-4 radical anion)

C17H33O2 Margarate Radical C16H33COO* SIGMA=1 STATWT=2 IA=22.6072
IB=2115.9916 IC=2129.9550 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. Ir(C2H5)=5.63081
ROSYM=1 V(3)=3147. cm-1 Ir(C3H7)=~7.0 ROSYM=1 V(3)=~3700. cm-1
Ir(-COO*)=7.258 ROSYM=1 V(3)-272. cm-1. Nu=3107.5(2),3098,3078(2),3069(3),
3061(2),3051(2),3045,3040.5(2),3037(2),3035,3032(3),3027(2),3020(3),3013(3),
3011,3009(2),3008(2),1597,1530(2),1522(3),1514(2),1509,1504(2),1501(2),1499(2),
1497.5(2),1466,1427,1418.6(2),1416(2),1413,1405,1392.5,1375,1354,1350.5(2),
1345.5(2),1338(2),1332(2),1329,1324,1310,1308,1288(2),1267,1264,1245,1242,
1223(2),1213,1163,1147,1136,1113,1077,1072(2),1068.5(2),1066.3(2),1055,1043,
1039,1031,1018,1002.6(2),987,982,961,919,904,901,877,838,803.5,766(2),743,
737.3(2),736(2),622,542,515(2),496,448(2),386,357,313,262,249,231.6,188,176,162,
157,139.4,133(2),118.7,111,102.3,82.580.68,72.34,53.26,45.68,42.94
HF298=118.3+/-3. kcal REF=Osmont, Catoire et al Comb & Flame 155,(2008),343-355
Max Lst Sq Error Cp @ 200 K @ 1300 K 0.68%.
C17H33O2 MargarateT10/08C 17.H 33.O 2. 0.G 200.000 6000.000 C 269.44272 1
3.78923815E+01 1.04007606E-01-3.79436166E-05 6.18116159E-09-3.72151772E-13 2
-8.06690682E+04-1.68433922E+02 2.17506399E+01-1.79120675E-02 4.60688346E-04 3
-5.82171854E-07 2.27410316E-10-6.82463839E+04-4.51549750E+01-5.95305316E+04 4
N/A
C17H33O2 Methyl Palmitate C16-yl Radical VERY ROUGH APPROXIMATION HF298=-492.0
kJ REF=Osmont et al Energy & Fuels 21,(2007),2027 Cp estimated to 3000 K by
Thergas extrapolated to 5000 K using Wilhoit's polynomials {HF298=-495.6 kJ
REF=NIST 94} Max Lst Sq Error Cp @ 3000 K 0.51%
C17H33O2 C16-rad T10/07C 17.H 33.O 2. 0.G 298.150 5000.000 F 269.44272 1
8.89754785E+01 1.99146289E-02-1.92927600E-06-2.92274651E-10 5.04374691E-14 2
-9.86842134E+04-4.31370643E+02 2.25634188E-01 1.97014333E-01-1.19743842E-04 3
3.73744540E-08-8.02488706E-12-6.70143162E+04 5.29623968E+01-5.91782318E+04 4
506-12-7
C17H34O2 Margaric (Heptadecanoic) acid STATWT=1 SIGMA=1 IA=42.04359
Ir(-COOH)=7.026 ROSYM=1. V(3)=1800. cm-1 Nu=38.49,44,52,64.6,72.7,76.7,100,
104,112,123,148.7,153,157.5,175,198,212,238.3(2),266,276,316,379.7,402,429.7,
450.5,477,505,523,552,637.7,678,733.6,739(2),745.6,758,772.5,788.6,805,842.5,
879,886.5,899,925,928,935,968,975,1007.7(2),1036(2),1051,1061.4(2),1071,1073,
1082,1091,1095,1099.5,1117.5,1145,1149,1176,1205,1218,1225,1253,1263(2),1290,
1293,1305,1312,1321,1327,1331,1341,1343.5(2),1347,1351,1354,1360,1373.7(2),
1389(2),1406,1421,1425.5(2),1429(2),1438.6,1441,1491,1511.6(2),1513.5(2),1515,
1517.4(2),1521(2),1529(2),1530(2),1543,1543,1538,1847,3010(3),3012.6(2),
3015.6(3),3018,3021.5,3024,3027.5(2),3031,3034.6,3041(3),3043,3046,3050(2),
3056(2),3065,3074.3(2),3079.6(3),3101,3105,3110,3686 HF298=-174.8+/-12.5 kcal
REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-924.4 kJ REF=NIST Webbook 2008
C17H34O2 n-Marga T 7/11C 17.H 34.O 2. 0.G 200.000 6000.000 B 270.45066 1
3.82253845E+01 1.03887744E-01-3.74751814E-05 6.06330766E-09-3.63446789E-13 2
-1.09092496E+05-1.71545945E+02 1.96963228E+01-2.15163705E-03 4.26909358E-04 3
-5.50956201E-07 2.16839965E-10-9.65243950E+04-3.83322930E+01-8.79622732E+04 4
112-39-0
C17H34O2 Methyl Palmitate (Hexadecanoic Methyl ester) C15H31COOCH3
HF298=-702.075 kJ HF Cp & S calculated using B3LYP/6-31G(d,p) corrected
{HF298=701.82 kJ REF=NIST 94 + Thergas; HF298=711.3 kJ REF=Freedman & Bagby
JAOCS 66,(1989),1601} HF298(liq)=-1441.8+/-3.8 kJ REF=Gerasimov et al
Thermodin. Org. Soedin (1986),86. Max Lst Sq Error Cp @ 1500 K 0.29.%
C17H34O2 methylp T02/08C 17.H 34.O 2. 0.G 298.150 5000.000 D 270.45066 1
3.95504074E+01 1.02918476E-01-4.01504298E-05 7.16632196E-09-4.80644596E-13 2
-1.04728649E+05-1.67932315E+02 7.63132645E+00 1.30275765E-01 7.16555687E-05 3
-1.82022141E-07 8.13062061E-11-9.28171335E+04 1.17941061E+01-8.44397565E+04 4
C17H36 n-Heptadecane Calculated from TRC10/75 data to 1000 K & extrapolated to

5000 K using Wilhoit's polynomials HF298=-393.9+/-2.4 kJ REF=Prosen & Rossini
J Res NBS (1945),263 HF298(liq)=-479.5+/-2.4 kJ REF=ibid. Max Lst Sq Error Cp
@ 200 K 0.78%.
n-C17H36 HeptaDe T 2/10C 17.H 36. 0. 0.G 200.000 5000.000 C 240.46774 1
5.01828031E+01 8.31259564E-02-3.24660931E-05 5.99527180E-09-4.17934242E-13 2
-7.15905819E+04-2.23901242E+02 2.54987939E+01-2.32046204E-02 4.89080601E-04 3
-6.41262895E-07 2.56308125E-10-5.71208523E+04-5.62617092E+01-4.73750107E+04 4
34993-56-1
C18H10 1-Ethynyl Pyrene C16H9-CCH SIGMA=1 STATWT=1 IA=99.4622 IB=226.3461
IC=325.8083 No Internal Rotation Nu=3493,3216(2),3206,3197,3188.4(2),3185,
3181,3178,2214,1681,1662,1644,1634,1588,1551,1533,1499,1475,1457,1445,1427,1401,
1365.5,1345.5,1275.7(2),1259,1247,1216,1206,1188,1178,1133.5,1126,1081,993,988,
978,970,956,912,889,869.5,853,839,835,814,776(2),735,705,697,684,638,633,623,
574,561,543,525.1(2),515,495.5,472,468,423,392,372,342.6,268,261,221,176,129,
107,69.5 REF=Burcat B3LYP/6-31G(d) HF298=109.10+/-7. kcal REF=Green et al RMG
ThermoEstimator GA 2013 Max Lst Sq Error Cp @ 1300 K 0.57%.
C18H10 1-Ethynyl T11/13C 18.H 10. 0. 0.G 200.000 6000.000 B 226.27200 1
3.25605030E+01 4.50302740E-02-1.64435568E-05 2.68516484E-09-1.62071660E-13 2
3.96656053E+04-1.52422508E+02-4.16693129E+00 1.13048065E-01 3.89024639E-06 3
-1.03971344E-07 5.48702773E-11 5.12638673E+04 4.48910102E+01 5.49009382E+04 4
92-24-0
C18H12 Naphthacene (bi-naphthalene) SIGMA=4 STATWT=1 IA=5.1393 IB=39.36.69
IC=44.50623 Nu=3209(2),3197(2),3183(2),3178.5(3),3174.3(3),1694,1681,1663,1623,
1600,1594,1574,1520,1498,1494,1449,1442,1432,1428,1385,1369,1332,1325,1310,1302,
1239,1235,1217,1199,1195,1165,1158(2),1031.5(2),990(2),962(2),943,925,910(2),
898,872,860(2),850,788,780,770,766,762.5(2),749,736,645,635,618,568,563,521,505,
487,482,479,445,383.5,322,318,304,274.5,195.6,163,152,91.2,57.44 HF298=302. kJ
HF0=337.48 kJ REF=Slyden & Liebman Chem Rev 101,(2001),1541 estim {HF298=290.
kJ REF=Dorofeeva & Gurvich Preprint IVTAN 1-238 1988; HF298=308.4 kJ
REF=Rayne & Forest MOPAC9 PM3 2013 (internet article on PAH; HF298(s)=158.8
+/-1.5 kJ REF=Slyden & Liebman ibid.} Max Lst Sq Error Cp @ 200 K 0.78%
C18H12 Naphtace T11/05C 18.H 12. 0. 0.G 200.000 6000.000 B 228.28788 1
3.24190282E+01 5.05658143E-02-1.84487254E-05 3.01063969E-09-1.81628673E-13 2
2.05101109E+04-1.55320713E+02-2.65829505E+00 8.98661247E-02 8.79640389E-05 3
-1.98986748E-07 9.11800076E-11 3.26933772E+04 3.89702131E+01 3.63220442E+04 4
217-59-4
C18H12 TRIPHENYLENE SIGMA=6 STATWT=1 IA=16.41534 IB=16.41808 IC=32.83342
Nu=3241,3239(2),3221(2),3217.5,3204,3201(2),3187(3),1670,1665(2),1663(2),1605,
1549(2),1505,1495,1481(2),1382(2),1375,1335(2),1321,1284(2),1261,1221,1202(2),
1179,1141(2),1099,1086(2),1022(2),1015,980(2),970,947,925(2),876,865(2),789(2),
784(3),758,721(2),713,635(2),617,578,565,557(2),438(2),434,424,410(2),275(2),
263.5(2),124.4,107.7,52.04,50.93 HF298=278.0+/-10. kJ HF0=312.98 kJ
REF=Sivaramakrishnan et al JPC A 109,(2005),1621 {HF298=274.2 kJ REF= Dorofeeva
& Gurvich 1988 Preprint IVTAN 1-238 1988; HF298=265.5+/-2.5 kJ
HF298(s)=146.5+/-1.5 kJ REF=Slyden & Liebman Chem. Rev 101,(2001),1541;
HF298=258.6 kJ REF=NIST 94; HF298=267.8+/-0.8 kJ REF= Kudchadker Kudchadker &
Wilhoit API Monograph 709-79 1979; HF298=239.99 kJ REF=Blanquart & Pistch JPC
111,(2007),6510; HF298=259.1 kJ (PM6) & 241.9 kJ (PM3) REF=Rayne & Forest
G4MP2 & MOPAC 9 study of PAH species Free Internet Article 2013} Max Lst Sq
Error Cp @ 200 K 0.79%.
C18H12 T11/05C 18.H 12. 0. 0.G 200.000 6000.000 B 228.28788 1
3.23692778E+01 5.05001645E-02-1.84004568E-05 3.00025561E-09-1.80901476E-13 2
1.76447014E+04-1.54285580E+02-1.97977711E+00 8.49435086E-02 9.96440464E-05 3
-2.10795604E-07 9.54761656E-11 2.97414679E+04 3.68747093E+01 3.34355242E+04 4
17088-22-1
C18H14 1-ethylPyrene C16H9-C2H5 Calculated by Green RMG estimator 2013
HF298=42.3 kcal Group additivity Therm method. Max Lst Sq Error Cp @ 300 K 0.15%
C18H14 1-ethyl T11/13C 18.H 14. 0. 0.G 298.150 1500.000 F 230.30376 1
3.50371081E+01 6.38997126E-03 6.03030884E-05-3.34589269E-08 3.10551788E-12 2
9.46707599E+03-1.47357751E+02-9.66438341E+00 1.58016024E-01-7.86837266E-05 3
-2.55580240E-08 2.72668687E-11 1.78769836E+04 7.06225956E+01 2.12860650E+04 4
603-34-9
C18H15N TriPhenylAmine (C6H5)3N SIGMA=6 STATWT=1 IA=209.6508 IB=209.8804
IC=380.8827 Ir(C6H5)=7.116 ROSYM=2 V(3)=524.6 cm-1 Nu=[3217(3),3215(3)],
3176(3),3077(3),3077(3),3043(3),1932,1856(2),1785(2),1714,1595(3),1495(2),
[1492],1329(3),1305(3),1277(2),[1219],1210(2),[1204],1167(3),[1112],1025(3),
1016(3),996(3),964(3),937(2),[913],897(2),830(3),749(3),[729],697(3),635(3),
[524,513.6(2),432,427,421(2),334(2),286,243.5(2),213,80(3)] REF=IR Webbook 2009
+ [ ] B3LYP/6-31G(d) HF298=327.+/-4.2 kJ REF=Steele JCT 10,(1978),441
HF298(solid)=235+/-3. kJ REF=Steele ibid Max Lst Sq Error Cp @ 200 K 0.75%
C18H15N Triphen T 8/09C 18.H 15.N 1. 0.G 200.000 6000.000 B 245.31844 1
3.49653823E+01 5.72683973E-02-2.10215351E-05 3.44006060E-09-2.07820037E-13 2
2.23209221E+04-1.62045407E+02 1.32643662E+00 8.25037269E-02 1.21823879E-04 3
-2.36402080E-07 1.05192523E-10 3.46075316E+04 2.72634555E+01 3.93288360E+04 4
603-35-0
C18H15P triphenylphospine (C6H5)3P SIGMA=3 STATWT=1 IA=238.6322 IB=240.4199
IC=403.1227 [Ir(C6H5)=7.116 ROSYM=2 V(3)=300. cm-1]x3 Nu=3211(3),3205(3),
3193.4(3),3183.2(3),3176(3),1646(3),1630.4(3),1531.5(3),1480.5(3),1365.9(3),
1330,1326(2),1220(3),1194(3),1116.5,1109.5(5),1052.8(3),1015.4(3),1002,999.7(2),
980,975(2),937,931.2(2),870,865.5(2),764,761.3(2),714,712(2),705.5(2)692,633(3),
517,513,505,432,427.5,416.5,413,409,264,257,246,206,198,183,70.64,56.77,53.4,
[42.02,24.14,15.87 internal rotation] REF=Burcat B3LYP/6-31G(d) HF298=336.0 kJ
G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925 {HF298=303. kJ
REF=Bedford & Mortimer J Chem Soc 1960,1622} Max Lst Sq Error Cp @ 200 K 0.86%.
C18H15P (C6H5)3P T 8/16C 18.H 15.P 1. 0.G 200.000 6000.000 B 262.28546 1
3.62249369E+01 5.59029509E-02-2.04772831E-05 3.34666482E-09-2.02007337E-13 2
2.29780655E+04-1.65017193E+02 3.62677721E+00 6.53108566E-02 1.72194519E-04 3
-2.94299244E-07 1.27962353E-10 3.54269433E+04 2.15933222E+01 4.04112810E+04 4
N/A 10367-09-6 for the anion

C18H29O2 9,12,15-Linolenate Radical C2H5CH=CHCH2CH=CHCH2CH=CHC7H14C(O)O*
SIGMA=1 STATWT=2 IA=104.8256 IB=1735.6820 IC=1807.4570 Ir(-C(O)O*)=7.258
ROSYM=1 V(3)=272. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1
Ir(C2H5-)=5.63081 ROSYM=1 V(3)=3147. cm-1 Ir(C2H5CH-CH-)=~8. ROSYM=1
V(3)=2000. cm-1 est. Nu=3156(2),3153,3135,3126(2),3116(2),3092(2),3085,
3077.5(2),3071(2),3058,3051,3044,3042(2),3040,3036(2),3028,3019(2),3011(3),1744,
1777,2989,1744,1736,1723,1598,1527,1522,1518,1513,1507,1502,1499(3),1484(2),
1466,1443,1440.1432,1422,1416(2),1395,1363,1347,1343(2),1331,1324(2),1318,
1310(2),1295(2),1284(2),1275,1241(2),1233,1219,1165,1159,1145,1134,1102,1093(2),
1069,1064,1056,1064,1035,1017(3),1015,1005(3),967,955,949,919,904,901,877.5,831,
803,771,742.5(2),739,735,733,621,598,575,570,548,536,521,503,456,414,408,340,
313,294.5,283,242,234,207,183,162.5(2),154,136,112,102,91.26,76.08,53.6,47.01,
41.73,36.8,24.24 HF298=-31.7 kcal REF=Osmont & Catoire Comb & Flame 155,2008,
343-355. Max Lst Sq Error @ 200 K and 1300 K 0.63%
C18H29O2 LinolenatT 9/08C 18.H 29.O 2. 0.G 200.000 6000.000 C 277.42166 1
4.07061418E+01 9.45824823E-02-3.44341897E-05 5.60407385E-09-3.37249951E-13 2
-3.74249165E+04-1.80056976E+02 1.72871613E+01 1.85703669E-02 3.63455319E-04 3
-4.87744342E-07 1.94552753E-10-2.42706113E+04-2.54900578E+01-1.59519683E+04 4
463-40-1
C18H30O2 alfa-Linolenic (9,12,15-Octadecatrienoic-cis-cis-cis) acid
C2H5CH=CHCH2CH=CHCH2CH=CHC7H14COOH SIGMA=1 STATWT=1 IA=245.9378 IB=992.7395
Ic=1156.5971 Ir(-C(O)OH)=7.258 ROSYM=1 V(3)=272. cm-1 Ir(CH3)=0.52574
ROSYM=3 V(3)=340. cm-1 Ir(C2H5-)=5.63081 ROSYM=1 V(3)=3147. cm-1
Ir(C7H15-)=80.42 ROSYM=1 V(3)=2000. cm-1 est. Nu=3686,3155,3148(2),3130(3),
3123.5(2),3119,3112(2),3090,3085(2),3071,3061,3060(2),3045(2),3040,3035,3028,
3021.5(2),3014(2),3009,2992.4(2),1850,1748,1744,1741,1543.5,1538,1535,1528,
1525,1517(2),1514(2),1505.5(2),1498,1456,1453,1449.5,1436,1427,1421,1403,1389,
1369,1361,1351(2),1339(2),1332,1326,1319.1315,1305(2),1294.2(2),1282,1257,1247,
1241.1227,1222,1181,1146,1113,1104.5(2),1082,1073,1065,1051.5,1040,1037,
1022(2),1017.5,1012(2),1003(2),975,963,949,923,919.5,887,837,803,778,757,748,
739(2),733,725,633,612,591.5,579,549,521,501,462,452,427,416,337,307,296.5(2),
264,231,224,209,173.155,151,139,112,99.7,92.38,56.7,54,50,39.29,32.44,28
REF=Burcat B3LYP/6-31G(d) HF298=-88.3 kcal REF=Osmont et al IJCK 39,(2007),
481 HF298(liq)=-508.8 kJ REF=Rogers & Hoyte JCS Farad. Trans. 1 74,(1978),46
C18H30O2 alfa-Li T 5/11C 18.H 30.O 2. 0.G 200.000 6000.000 C 278.42960 1
3.92782569E+01 9.49114108E-02-3.43446062E-05 5.56791591E-09-3.34202059E-13 2
-6.52519072E+04-1.71298586E+02 1.69655124E+01 2.08757793E-02 3.51359118E-04 3
-4.73225939E-07 1.89104304E-10-5.26784927E+04-2.37455135E+01-4.44340316E+04 4
851536-93-1
C18H31O2 Linoleate (9,12,-cis,cis-Octadecanodienoate) Radical SIGMA=1 STATWT=2
C5H11CH=CHCH2CH=CHC7H14C(O)O* IA=253.7654 IB=1135.8991 IC=1342.9385
[Ir(-C(O)O*)=7.258 ROSYM=1 V(3)=272. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340.
cm-1 Ir(C2H5-)=5.63081 ROSYM=1 V(3)=3147. cm-1 Ir(C7H15-)=80.42 ROSYM=1
V(3)=2000. cm-1 est.] Rotations copied from C18H33O2. Nu=3150,3145,3126,3122,
3113(2),3105,3098,3084(2),3074(2),3067,3057(2),3051,3043,3040,3036.3(3),3028(2),
3020.4(2),3013(2),3010(2),3077.2989,1744,1738,1597,1527(2),1517(3),1508,1505,
1500(4),1494,1478,1467,1444.5(2),1428,1419,1413(2),1394,1389,1363,1345(2),1341,
1338,1333.5(2),1322(2),1315,1308,1299,1291,1283,1276,1260,1243,1237,1234,1225,
1180,1165,1139,1133,1129,1101,1070(2),1064(2),1045(3),1016(3),1011,1005.5(2),
975(2),953,934,906(2),899,856,832,771,767.746(2),736(2),721,622,608,567,542,526,
506,491,434,410,404,375,318,289,258,253,241,228,206,158(2),153,133,116,113,
104.9,98,89.6,53.85,45.15,42.6,38.6,33.03 HF298=-61.7 kcal REF=Catoire et al
Comb & Flame 155,(2008),343-355. DFT calc Max Lst Sq Error Cp @ 200 K 0.69%
@ 1300 K 0.63%.
C18H31O2 LinoleateT 9/08C 18.H 31.O 2. 0.G 200.000 6000.000 C 279.43754 1
4.10486281E+01 9.65880933E-02-3.50819990E-05 5.70147228E-09-3.42799260E-13 2
-5.28046913E+04-1.81027716E+02 1.90743049E+01 5.69753463E-03 4.04157774E-04 3
-5.32630982E-07 2.11614764E-10-3.96067455E+04-3.15090367E+01-3.10484683E+04 4
60-33-3
C18H32O2 Linoleic (9,12,-cis,cis-Octadecanodienoic) acid SIGMA=1 STATWT=1
C8H17CH=CHCH2CH=CHC4H8COOH IA=269.6423 IB=1066.2064 IC=1284.6424
Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1
Ir(C9H18)=82. est ROSYM=1 V(3)=900. cm-1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800.
cm-1 Nu=36.4,39.33,52.59,58.22,67.93,80.42,94.79,109,116,134.5,141,152,158,212,
219,244,250,253,264,296.5,314,377,399.5,410.5,439,494,519.5,525,538,570,609,621,
687,725,738,741,748.5(2),772,785,834,862,882,901,903,935,956,974,985,994,1008,
1014,1017.5(2),1024,1044,1049,1056,1069.5,1071,1075,1078,1107.5,1129,1139,1143,
1186,1196,1227,1235,1247,1259,1271.5(2),1298,1306,1309,1315,1319,1329,1332,
1340.5,1346(2),1349.5(2),1354,1362,1399.5(2),1421,1428(3),1442,1453(2),1489,
1499,1510.5(2),1515.4(3),1519.5,1522,1530.5(2),1534,1542.7(2),1742,1747,1844,
2986,3008,3012(2),3014(2),3020,3023,3029(2),3036.5(2),3041(2),3050.7(2),3056,
3066,3069,3075,3084,3086(2),3099,3106,3111,3121(2),3128,3145,3151,3684
REF=Burcat B3LYP/6-31G(d) HF298=-118.3+/-6 kcal REF=Osmont et al IJCK 39,
(2007),481 {HF298=-123.8 kcal REF=Thergas HF298=-127.3 kcal REF=NIST 94}
HF298(liq)=-634.7 kJ REF=Rogers & Hoyte JCS Farad. Trans. 1 74,(1978),46 Max
C18H32O2 Linoleic T 5/11C 18.H 32.O 2. 0.G 200.000 6000.000 C 280.44548 1
4.00519342E+01 9.90470735E-02-3.56487140E-05 5.76144470E-09-3.45148950E-13 2
-8.09119231E+04-1.78652534E+02 1.70963325E+01 2.13238751E-02 3.67127289E-04 3
-4.94202662E-07 1.97521755E-10-6.79357439E+04-2.65576820E+01-5.95305316E+04 4
N/A (24317-77-9 for anion undefined)

C18H33O2 Oleic acid (Oleateoxy) Radical C7H15CH=CHC8H16C(O)O* SIGMA=1 STATWT=2
IA=151.1695 IB=1858.2867 IC=1978.7839 Ir(-C(O)O*)=7.258 ROSYM=1 V(3)=272.
cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5-)=5.63081 ROSYM=1
V(3)=3147. cm-1 Ir(C7H15-)=80.42 ROSYM=1 V(3)=2000. cm-1 est. Nu=3145,3121,
3107.5(2),3097,3086(2),3073(3),3064,3055(3),3043(2),3041,3037(2),3033(2),
3027.5(2),3022(2),3018,3013(2),3009(5),1740,1597,1528(2),1524,1518(2),1514,1510,
1507,1502.5(2),1500(2),1498(2),1491(2),1466,1447,1427,1418(2),1414(2),1399,1394,
1370,1362,1344(2),1341,1331(2),1327,1321(2),1308,1299,1285,1282,1276,1261,1241,
1234.5(2),1221,1188,1161,1142,1137,1112,1100,1073.5(2),1069,1064(2),1056,
1045(2),1029,1019(2),1012,1003,996(2),957,936,911,903,900,872,832,802,771,761,
757,740(2),735.7(2),620,583,535.6,530,513,485,451,433.6412,372,318.6,298,261,
250,222,217,174,162,160,157,152.7136.9,114.9,106.6,101.5,97.15,93.16,64.62,55.
87,45.09,43.03,39.51 HF298=92.8 kcal REF=Osmont, Catoire Comb & Flame 155,
(2008),343-355 from B3LYP/6-31G(d,p) Max Lst Sq Error Cp @ 200 K 0.70% and @
1300 K 0.64%.
C18H33O2 Oleatoxy T 7/08C 18.H 33.O 2. 0.G 200.000 6000.000 C 281.45342 1
4.09567856E+01 1.02057550E-01-3.70567256E-05 6.02118523E-09-3.61971995E-13 2
-6.88592154E+04-1.81686869E+02 2.11233483E+01-9.03456675E-03 4.53235782E-04 3
-5.83634839E-07 2.29927099E-10-5.55543636E+04-3.97567336E+01-4.66985066E+04 4
629-89-0
C18H34 1-Octadecyne REF=TRC-10/52 Tables to 1500 K Extrapolated using Wilhoits
Polynomials. HF298=-29.56 kcal Max Lst Sq Error Cp @ 400 K ***1.16%***
C18H34 1-Octadecy T 4/07C 18.H 34. 0. 0.G 298.150 5000.000 C 250.46256 1
4.03321248E+01 9.76080022E-02-3.71378856E-05 6.61756023E-09-4.47587149E-13 2
-3.50131787E+04-1.65922452E+02-1.16460418E+01 2.73970094E-01-2.97993734E-04 3
2.01808694E-07-5.91667970E-11-2.13180497E+04 9.68119267E+01-1.48750846E+04 4
112-80-1
C18H34O2 cis-Oleic (9-cis-Octadecenoic) acid C8H17CH=CHC7H14COOH SIGMA=1
STATWT=1 IA=161.5451 IB=1969.1799 IC=2102.7822 Ir(OH)=0.14246 ROSYM=1
V(3)=280. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C9H18)=82. est
ROSYM=1 V(3)=900. cm-1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800. cm-1 Nu=37.29,
43.78,49.59,55.80,82.94,85.04,93.46,100,115,120,138,145,155,156,166,173,203,213,
248,251,276,320,361.5,385,421,444,454,485,499,560,589,626,731.5,736,738.5(2),
746,756,773,799,819,836,869,885,901,912,944,981,993,996,1008,1013,1018,1024,
1034,1045,1050,062(2),1070(2),1073,1083,1099,1108,1117,1142,1193,1214,1221,1230,
1236,1247,1260,1270.5,1282,1287,1299,1309,1319,1326(2),1332(2),1340(2),
1343.5(2),1348,1351.5,1366,1379,1386,1395,1402.5,1409.5,1415(2),1417.5,1428,
1488,1492.5(2),1500(5),1508(2),1515(2),1520,1523,1528.5(2),1752,1847,3004(2),
3008(2),3011.5(3),3018(2),3023,3026(2),3034.5(2),3037(2),3042.5,3044,3051.5(2),
3055,3059,3064,3069,3078(2),3090,3105,3110,3119,3126(2),3753.5 REF=Burcat
B3LYP/6-31G(d) HF298=-149.3 kcal REF=Osmont et al IJCK 39,(2007),481
{HF298=-152.4 kcal REF=Thergas HF298=-155. kcal REF=NIST 94} HF298(liq)=-764.8
kJ REF=Rogers & Hoyte JCS Farad. Trans. 1 74,(1978),46 Max Lst Sq Error Cp @
200 K 0.68%.
C18H34O2 Oleicic T 5/11C 18.H 34.O 2. 0.G 200.000 6000.000 C 282.46136 1
4.05506462E+01 1.03940774E-01-3.74055582E-05 6.04484186E-09-3.62101783E-13 2
-9.70893098E+04-1.80889551E+02 2.04309344E+01-1.03558627E-03 4.36981634E-04 3
-5.68621597E-07 2.25013217E-10-8.40189361E+04-3.89130916E+01-7.51302482E+04 4
54546-22-4
C18H34O2 cis-9-EthylPalmitOleate (9-cis-EthylHexadecenoate)
C6H13CH=CHC7H14COOC2H5 HF298=-145.8 kcal HF Cp & S calculated using
B3LYP/6-31G(d,p) corr. atomization "anharmonic" data 300-5000 K REF=Osmont et
al IJCK 39,(2007),481 Max Lst Sq Error Cp @ 1500 0.32%.
C18H34O2 EtPalOleiT03/08C 18.H 34.O 2. 0.G 298.150 5000.000 E 282.46136 1
3.98724680E+01 1.05420556E-01-4.11171993E-05 7.33852806E-09-4.92283788E-13 2
-9.38468540E+04-1.62344308E+02-9.74719648E-01 1.93092806E-01-7.34288196E-05 3
-3.61881021E-08 2.83591554E-11-8.09538815E+04 5.54851406E+01-7.33689899E+04 4
141-22-0
C18H34O3 RicinOleic (12-Hydroxy-9-octadecenoic cis) acid SIGMA=1 STATWT=1
IA=320.5175 IB=1203.9830 IC=1447.4456 [Ir(OH)=0.14246 ROSYM=1 V(3)=240.]x2
Ir(COOH)=7.026 ROSYM=1 V(3)=340. cm-1 Nu=42.98,45.23,50.9,62.37,78.55,93,102,
111,117,133,147,153,160,171,187,203,232.5,250,251,283,302,314,367,392,407,411,
439,459,514,521,545,581,635,660,673,734.5,736.5(2),744,750,776,798,838,874,882,
885,899,910,931,950,982,1003,1008.4(2),1012,1017.5,1036,1039.5,1050,1057.5,1067,
1071,1076(2),1093,1105,1135,1140,1147,1163(2),1216,1231,1236.5,1244,1252,1275,
1283,1286,1302.2(2),1309,1314,1324(2),1331(2),1338,1342(2),1345(2),1374,1380,
1392,1406,1416(2),1421,1429(2),1439,1443,1472.5,1487,1494,1498(2),1501(3),
1510.8(3),1517,1521,1527(2),1743,1845,2971,3005,3008,3009.3(2),3012.2(2),3018,
3024(2),3034.3(3),3037.6(2),3041.8(2),3046.2(2),3053,3065(2),3071,3080,3086,
3094,3097,3105.7(2),3110,3122,3146,3753,3815 REF=Burcat B3LYP/6-31G(d,p)
HF298=-195.2 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.67%
C18H34O3 RicinOleiT03/12C 18.H 34.O 3. 0.G 200.000 6000.000 C 298.46076 1
4.17394683E+01 1.05372336E-01-3.79491362E-05 6.13391513E-09-3.67443620E-13 2
-1.20678427E+05-1.86692622E+02 2.04298222E+01 4.15960829E-03 4.32105278E-04 3
-5.66520203E-07 2.24754634E-10-1.07308108E+05-3.87010945E+01-9.82278932E+04 4
109643-69-8
C18H35O2 Stearyl rad C17H35C(O)O* SIGMA=1 STATWT=2 IA=35.8070 IB=2568.7244
Ic=2592.5358 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=5.63081 ROSYM=1
V(3)=3147. cm-1 Ir(C3H7)=~7.0 estim ROSYM=1 V(3)=~3700. cm-1
Ir(-COO*)=7.258 ROSYM=1 V(3)=272. cm-1 Nu=3250,3149,3110,3105,3082,3076,3073,
3068,3062,3055(2),3048,3043,3036(4),3031(2),3030(2),3024(3),3016(3),3011(2),
3009.5(2),3008(2),3007(2),2431,1528(3),1520(2),1514,1509(3),1502(2),1500(2),
1498(2),1496.5(2),1480,1429,1419(2),1415.5(2),1410,1400,1385,1369(2),1351,
1346.5(2),1342(2),1334(3),1327(3),1310(2),1294,1285,1274,1257(2),1238,1231,1217,
1214,1204,1147,1113,1082,1072(2),1067.5(4),1060,1047(2),1033,1022,1009.5(2)988,
985,972,963,932,901,892,853,817,789,766,750,741,735(4),639,623,578,516(2),
464(2),410,377,344,287,254(2),217,174(2),163,155(2),144,137(2),123(2),101.6,
97.64,88.59,72.86,70.15,57.73,56.28,45.34,43.52,31.58,24.73 HF298=123. kcal
REF=Catoire et al C&F 155,(2008),334-342 Max Lst Sq Error Cp @ 1300 K 0.65%.
C18H35O2 Stearyl T 8/08C 18.H 35.O 2. 0.G 200.000 6000.000 B 283.46930 1
4.18146414E+01 1.07476609E-01-3.91510609E-05 6.37176251E-09-3.83377394E-13 2
-8.43852608E+04-1.80808009E+02 2.52171727E+01-1.24844493E-02 4.55629252E-04 3
-5.78454214E-07 2.26220813E-10-7.18483779E+04-5.52949102E+01-6.18956499E+04 4
112-88-9
C18H36 1-Octadecene REF=TRC-10/52 Tables to 1500 K Extrapolated using Wilhoits
Polynomials. HF298=-69.08 kcal Max Lst Sq Error Cp @ 1400 K 0.72%.
C18H36 1-Octadece T 4/07C 18.H 36. 0. 0.G 298.150 5000.000 C 252.47844 1
2.00541462E+01 1.44455759E-01-6.55896666E-05 1.24291578E-08-8.58324289E-13 2
-4.84666177E+04-5.63286236E+01 4.49698668E+00 1.55069024E-01 7.58516424E-06 3
-1.09379843E-07 5.27197395E-11-4.28710638E+04 3.11442306E+01-3.47622073E+04 4
57-11-4
C18H36O2 Stearic (Octadecanoic) acid C17H35COOH SIGMA=1 STATWT=1 IA=338.2112
Ir(-COOH)=7.026 ROSYM=1. V(3)=1800. cm-1 Nu=31.5,39.57,41.99,59.05, 64.17,
77.80,91.42,108,113,120,129,145,151,158.5,160,165,191,214,245,264,290,309,336,
380,422,444,450,463,488,519,589,627,732.5(2),735,739,741,754,764,780,804,821,
836,873.5,885,890,909,942,962,976,985,1004,1011,1015,1024,1042,1045,1055,1062,
1065,1071,1077.5(2),1089,1098,1105,1120,1143,1191,1201,1213,1221.5,1236.5,1246,
1254,1263,1281,1289,1296,1301,1318,1323,1329.5(2),1332,1335,1341,1343.5(2),
1347,1351,1367,1384.5(2),1389,1391,1399,1411(2),1415.5(2),1418,1428,1487,
1495(2),1498(2),1499.5(2),1503(3),1509.5(2),1516,1520(2),1523, 1527.5(2),1847,
3008(2),3009.5(2),3011(2),3014(2),3017,3019.5(2),3023,3025(2),3031,3035(2),
3039(3),3045.5(2),3051,3055.5(2),3060,3063(2),3071.5,3077,3083,3089,3106,3113,
3128,3753 REF=Burcat B3LYP/6-31G(d,p) HF298=-179.5+/-7.5 kcal REF=Osmont et
al IJCK 39,(2007),481 {HF298=-187.0+/-2.2 kcal REF=Adrianse et al J Recl
Trav Chim Pays-Bas 84,(1965),393; HF298=-182.4 kcal REF=NIST 94} Max Lst Sq
Error Cp @ 200 K 0.70%.
C18H36O2 Stearic T 5/11C 18.H 36.O 2. 0.G 200.000 6000.000 C 284.47724 1
4.09675434E+01 1.09419782E-01-3.94552193E-05 6.38223452E-09-3.82510781E-13 2
-1.12870669E+05-1.85278173E+02 2.06860834E+01-3.14375540E-03 4.59955108E-04 3
-5.95858486E-07 2.35292880E-10-9.93524476E+04-4.04923774E+01-9.03273915E+04 4
628-97-7
C18H36O2 Ethyl Palmitate Ethyl Hexadecanoate C15H31COOC2H5 HF298=-176.0 kcal
data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-860.2 kJ
REF=Freedman & Bagby JAOCS 66,(1989),595 Max Lst Sq Error Cp @ 1500 0.29%.
C18H36O2 etPalmitaT02/08C 18.H 36.O 2. 0.G 298.150 5000.000 E 284.47724 1
4.16042554E+01 1.08971486E-01-4.24947318E-05 7.58131102E-09-5.08229841E-13 2
-1.09908200E+05-1.77420663E+02 6.07765296E-01 1.87615791E-01-4.89319630E-05 3
-5.75353795E-08 3.32267782E-11-9.65559474E+04 4.35519208E+01-8.85661332E+04 4
120-87-6
C18H36O4 9,10-dihydroxyStearic acid SIGMA=1 STATWT=1 IA=59.4392 Ib=3261.7922
IC=2377.1324 [Ir(OH)=0.14246 ROSYM=1 V(3)=240. cm-1]x3 Ir(CH3)=0.52574
ROSYM=3 V(3)=279. cm-1 Ir(C2H5)=5.63 ROSYM=1 V(3)=370. Ir(COOH)=7.026
ROSYM=340.cm-1 Nu=47.32,55.86,59.77,80,89,94,105,109,127,131,141,156,157,169.5,
182,185,223,228,247.5,256,274,295,324.5,341,346,394,421,429,445,475,492.5,508.5,
568,580(2),628,727,739(3),753,761,780,804,823,864,886,901,909,922,932.5,960,977,
993,1005,1021.3(2),1029.5,1043,1048,1055,1063,1070(2),1076(2),1084,1094,
1114.8(2),1142.5,1155.5(2),1197,1215,1222,1232(2),1258.2(2),1264,1278,1289,1300,
1309,1312,1321,1328.5,1333,1335(2),1338.6,1345,1346.5(2),1353,1371.5,1383.3(2),
1395.7(2),1405,1412.5,1415.5,1418(2),1427.2(2),1441,1489,1495.6(2),1498.8(2),
1501.7(3),1508,1511.5,1513.6(2),1517,1524,1528(2),1847,2974,2989,3007(2),
3010.4(2),3013.4(2),3018(2),3025(3),3032,3034(2),3037(2),3040.3(2),3051(2),
3063.5(2),3071.5(2),3079.5(2),3086,3102.5,3105,3111,3129,3753,3837(2) REF=Burcat
G3B3 HF298=-262.7 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.65%
C18H36O4 9,10-di T04/12C 18.H 36.O 4. 0.G 200.000 6000.000 C 316.47604 1
4.39755588E+01 1.10684510E-01-3.98011359E-05 6.42714145E-09-3.84767772E-13 2
-1.55798974E+05-1.98620626E+02 2.24477524E+01-2.02528889E-04 4.63149321E-04 3
-6.03157777E-07 2.38664539E-10-1.41891432E+05-4.70673505E+01-1.32195018E+05 4
593-45-3
C18H38 n-Octadecane REF=TRC-10/75 Tables to 1000 K Extrapolated using Wilhoit's
Polynomials. HF298=-99.08+/-0.65 kcal HF298(liq)=506.4+/-2.7 kJ REF=Prosen &
Rossini J Res NBS (1945),263. Max Lst Sq Error Cp @ 200 K 0.79%.
C18H38 n-Octadeca T 4/07C 18.H 38. 0. 0.G 200.000 5000.000 B 254.49432 1
5.33793539E+01 8.73248162E-02-3.41007724E-05 6.29918051E-09-4.39260715E-13 2
-7.55436190E+04-2.39366693E+02 2.67546979E+01-2.28050981E-02 5.12378584E-04 3
-6.72132856E-07 2.68267990E-10-6.01472323E+04-5.95926489E+01-4.98587072E+04 4
301-00-8
C19H32O2 Methyl Linolenate (9,12,15-Octadecatrienoate-cis-cis-cis) HF298=-85.6
kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corr. atomization "anharmonic"
data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-492.75 kJ
REF=Rogers & Siddiqui JPC 79, (1975),574 Max Lst Sq Error Cp @ 1500 0.30%.
C19H32O2 meLinolenT02/08C 19.H 32.O 2. 0.G 298.150 5000.000 E 292.45618 1
4.01518189E+01 1.02990983E-01-4.02351662E-05 7.18863029E-09-4.82458023E-13 2
-6.35904001E+04-1.62814291E+02 1.30892332E+00 1.77258971E-01-4.26812290E-05 3
-6.44103421E-08 3.79743475E-11-5.08577622E+04 4.65857318E+01-4.30753466E+04 4
112-63-0
C19H34O2 Methyl Linoleate (9,12-diOctadecedienoic acid (Z,Z) Methyl ester
HF298=-116.1 kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected
{HF298=-504.37+/-15. kJ REF=Thergas} HF298(liq)=-604.88 kJ REF=Rogers &
Sidiqui JPC 79,(1975),574 Max Lst Sq Error Cp @ 1500 K 0.29%
C19H34O2 meLinoleiT02/08C 19.H 34.O 2. 0.G 298.150 5000.000 E 294.47206 1
4.09191238E+01 1.07455889E-01-4.19927243E-05 7.50842103E-09-5.04447544E-13 2
-7.94800593E+04-1.66426725E+02 1.48355488E+00 1.81325859E-01-4.11691814E-05 3
-6.69529310E-08 3.85387849E-11-6.64472980E+04 4.66313846E+01-5.84234549E+04 4
112-62-9
C19H36O2 Methyl Oleate (9-Octadecenoic acid Methyl Ester (Z) cis) HF298=-147.2
kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization
kJ REF=THERGAS} HF298(liq)=-727.64 kJ REF=Rogers & Sidiqui JPC 79,(1975),574
C19H36O2 meOleate T02/08C 19.H 36.O 2. 0.G 298.150 5000.000 E 296.48794 1
4.07415701E+01 1.13136819E-01-4.42917233E-05 7.92639065E-09-5.32644783E-13 2
-9.53175164E+04-1.61245167E+02 1.03900764E+00 1.89498279E-01-4.90208730E-05 3
-6.24648752E-08 3.76956066E-11-8.22671346E+04 5.24855188E+01-7.40734932E+04 4
57-11-4
C19H38O2 Methyl Stearate (Octadecanoic acid methyl ester) C17H35COOCH3
HF298=-741.74 kJ HF Cp & S calculated using B3LYP/6-31G(d,p) corr. atomization
+/-1.8 kcal REF=Freedman & Bagby JAOCS 66,(1989),595} HF298(S)=-945.6 kJ
REF=NIST Webbook 2007 Max Lst Sq Error Cp @ 1500. K 0.30%.
C19H38O2 Stearate T 2/08C 19.H 38.O 2. 0.G 298.150 5000.000 D 298.50382 1
4.40695273E+01 1.14914540E-01-4.49445294E-05 8.04302651E-09-5.40699026E-13 2
-1.11835518E+05-1.90441249E+02 6.06686429E+00 1.62317149E-01 3.79673637E-05 3
-1.59497026E-07 7.45224029E-11-9.82990644E+04 2.02212664E+01-8.92203148E+04 4
629-92-5
C19H40 n-NanoDecane Calculated from TRC 10/75 tables to 1000 K and Extrapolated
to 5000 K Using Wilhoit's polynomials. HF298=-435.1+/-2.9 kJ REF=Prosen &
Rossoni J Res NBS (1945),263 Max Lst Sq Error Cp @ 200 K 0.83%
n-C19H40 NanoDec T 2/10C 19.H 40. 0. 0.G 200.000 5000.000 C 268.52090 1
5.61326279E+01 9.23125523E-02-3.61586729E-05 6.69665800E-09-4.67925768E-13 2
-7.93191628E+04-2.52422165E+02 2.81333990E+01-2.40709001E-02 5.42583111E-04 3
-7.13371639E-07 2.85241269E-10-6.31669003E+04-6.34023153E+01-5.23302035E+04 4
5821-51-2
C20H10 Corannulene (5 benzenes around cyclopentane; not planar) SIGMA=5 STATWT=1
IA=164.8814 IB=164.8927 IC=316.5297 Nu=3187(5),3176(5),1870,1805(2),1798(2),
1621,1662,1639(2),1614(2),1607(2),1498(2),1479(2),1471(2),1372,1359(2),1279(2),
1134,1026(2),992.5(2),980.6(2),976,961,913,890(2),856(2),825(2),806(2),782,
700(2),675,665(2),617(2),592(2),576(2),484,460(2),450(2),434(2),316(2),267.5(2),
173,135(2) HF298=463.7+/-7.3 kJ REF=Klyobayashi et al JACS 117,(1995),3270.
{HF298=460.7 kJ REF=Slyden & Liebman Chem. Rev 101,(2001),1563; HF298=459.6 kJ
REF=Armitage & Bird Tetrahed. Lett. 34,(1993),5811; HF298=458.5+/-9.2 kJ
REF=Wan & Karton Chem Phys Letters 643,(2016),34} Max Lst Sq Error Cp @
1300 K 0.67%.
C20H10 CORANNUL A 5/05C 20.H 10. 0. 0.G 200.000 6000.000 B 250.29340 1
3.06657686E+01 5.29599580E-02-1.95066691E-05 3.20304721E-09-1.94054165E-13 2
4.01719213E+04-1.49703428E+02-3.53752796E+00 8.75243280E-02 8.69001904E-05 3
-1.87189202E-07 8.34302617E-11 5.24972787E+04 4.13547788E+01 5.57699732E+04 4

C20H12 PERYLENE SIGMA=4 STATWT=1 IA=123.9686 IB=252.2375 IC=384.9360
Nu=3059(2),3034(2),3018(2),3015(2),3000(2),2997(2),1642,1624,1609,1598,1594,
1508,1495,1472,1448,1435,1427,1367,1345,1318,1310,1301,1291,1285,1250,1197,
1185,1173(3),1131,1113,1099,1086,1078,1063,1001,993(2),986,983,970,949,927,922,
914,907,898,837,819,793,775,770,765,765,762(2),754,750,644,633,616,604,567,545,
523(2),518(2),463,446,443,416(2),345,338,292,243,236,204,173,118,93.6,9.4
REF=Melius BAC/MP2 database AA0P 1996 HF298=306.0+/-0.8 kJ HF0=340.0 kJ
REF=Naas et al Angew Chem Int ed. 35,(1995),1735 {HF298=196.7+/-20.75 kJ
REF=Melius MP2 database AA0P 1996; HF298=309.6+/-4.2 kJ REF=Pedley & Rylance
1977; HF298=280.3 REF=NIST 94 est.; HF298=304.6 (PM6) & 295.2 (PM3) REF=Rayne
& Forest G4MP2 & MOPAC 9 study of PAH species. Free Internet Article 2013 }
{HF298(sol)=182.7+/-0.46 kJ REF=Westrum Wong, Mol. Cryst. Liq. Cryst 61,(1980),
C20H12 Perylene T11/05C 20.H 12. 0. 0.G 200.000 6000.000 B 252.30928 1
3.76638387E+01 5.21705496E-02-1.92428529E-05 3.16234274E-09-1.91688461E-13 2
1.88622735E+04-1.82570533E+02-4.32109609E+00 1.11780773E-01 6.68921546E-05 3
-1.92620044E-07 9.18304028E-11 3.28716061E+04 4.70286681E+01 3.68052669E+04 4
50-32-8
C20H12 BENZO[a]PYRENE SIGMA=1 STATWT=1 HF298=289.5 kJ REF=NIST 94 Cp from
Dorofeeva IVTAN Preprint 1-238 (1988). Extrapolated 1100-6000 K using Wilhoit's
polynomials. {HF298=288.7 kJ REF= Stein Golden Benson JPC 31,(1977),314.;
HF298=293.8 kJ (PM3) & 300.1 kJ (PM6) REF=Rayne & Forest G4MP2 & MOPAC 9 study
of PAH species Free Internet Article 2013 Max Lst Sq Error Cp @ 1000 K
*** 1.02%.***
C20H12 Benzopyren T 9/07C 20.H 12. 0. 0.G 200.000 6000.000 D 252.30928 1
4.40060356E+01 4.28507462E-02-1.51006469E-05 2.40461671E-09-1.42400823E-13 2
1.38692650E+04-2.19878360E+02-5.33757901E+00 1.25204789E-01 2.00060426E-05 3
-1.33688125E-07 6.71375193E-11 3.09008297E+04 4.96121337E+01 3.48186484E+04 4
604-53-5
C20H14 Alpha BiNaphtyl SIGMA=2 STATWT=1 HF298=75,3 kcal REF=NIST 94
Extrapolated 1600-5000 K using Wilhoit's polynomials. Max Lst Sq Error Cp @
1500 K 0.95%.
C20H14 Alpha BiN T 7/06C 20.H 14. 0. 0.G 298.150 5000.000 F 254.32516 1
3.58198672E+01 6.06681585E-02-2.37958256E-05 4.28903266E-09-2.91234705E-13 2
2.03290858E+04-1.69216443E+02 4.49754147E+00 8.08520868E-02 1.08136185E-04 3
-2.08403273E-07 9.16304071E-11 3.23708584E+04 8.91760862E+00 3.78922149E+04 4
506-32-1
C20H32O2 Arachidonic (cis 5,8,11,14-Eicosatetraenoic) acid SIGMA=1 STATWT=1
C6H12=CHCH2CH=CHCH2CH=CHCH2CH=CHC3H6COOH IA=289.0781 IB=684.2723 IC=819.0703
Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340.
Ir(C6H12)=25. est. ROSYM=1 V(3)=900 cm-1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800.
cm-1 Nu=31.95,36.06,40.5,57.42,67.64,69.9,76.7,86.5,97.75,122,138,146,166,170,
184,203,236,256.5,262,278,281,295,317,340,352,371,408,444,481.5,494,520,525,533,
598.5,634,673,683,738.5,741,747,772,779,795,828,847,854,867,881,884,916,935,952,
977,981,1007(2),1016,1018,1021,1024,1027,1039,1042,1061,1073,1080.5,1085,1090,
1113,1124,1132,1153,1161,1171,1201,1227,1230,1241,1264.5(2),1284,1289,1302(2),
1314,1319,1325,1328,1331.5,1338,1340.5,1346.5,1351,1355,1369,1380,1386,1396(2),
1410,1430.5,1432,1442,1472,1479,1485,1491(3),1497.5,1503,1508,1516,1520,1523.5,
1741,1742.5,1749,1751.5,1838,2990,2995,2999(2),3010(2),3023,3027,3030,3039(2),
3045.5,3049,3053,3059,3067,3072,3075,3080,3087,3106,3111,3118(2),3125(2),3130.5,
3137,3147,3151(2),3752 REF=Burcat B3LYP/6-31G(d,p) HF298=-342.5+/-60. kJ
REF=NIST 94 {HF298=-319.6 kJ REF=Thergas; HF298=-407.6 kJ REF=Burcat
Catoire's meth} Max Lst Sq Error Cp @ 200 K 0.61%.
C20H32O2 Arachid T 5/11C 20.H 32.O 2. 0.G 200.000 6000.000 D 304.46688 1
4.54007670E+01 9.96296094E-02-3.58618672E-05 5.79652525E-09-3.47284932E-13 2
-6.44404651E+04-2.06022504E+02 1.67861312E+01 4.28170813E-02 3.38611209E-04 3
-4.78107786E-07 1.94511114E-10-5.02395260E+04-2.61967747E+01-4.11930469E+04 4
1191-41-9
C20H34O2 Ethyl Linolenate (9,12,14 Octadecatrienoate-cis-cis-cis) HF298=-93.7
kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corre. atomization
"anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 Max Lst Sq
Error Cp @ 1500 K 0.31%
C20H34O2 EtLinolenT 2/08C 20.H 34.O 2. 0.G 298.150 5000.000 E 306.48276 1
4.25070390E+01 1.08762332E-01-4.24955657E-05 7.59544175E-09-5.09974742E-13 2
-6.88354451E+04-1.75816199E+02-1.55255149E+00 2.06732827E-01-9.01041244E-05 3
-2.34324969E-08 2.40476150E-11-5.50461156E+04 5.84515468E+01-4.71514016E+04 4
544-35-4
C20H36O2 Ethyl Linoleate (9,12-Octadecadienoic acid ethyl ester cis-cis)
HF298=-124.9 kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corre. atomization
"anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 Max Lst Sq
Error Cp @ 1500 K 0.38%
C20H36O2 Ethyl L T 2/08C 20.H 36.O 2. 0.G 298.150 5000.000 E 308.49864 1
4.62349313E+01 1.08396541E-01-4.14333632E-05 7.24919958E-09-4.77627260E-13 2
-8.59821749E+04-1.94154756E+02-1.31453584E+00 2.12234717E-01-8.58818083E-05 3
-3.39347825E-08 2.87278175E-11-7.10807409E+04 5.89752675E+01-6.28517616E+04 4
506-31-0
C20H38O2 Gondoic (cis-11-eicosenoic) acid C8H17CH=CHC9H18COOH SIGMA=1 STATWT=1
Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm=1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800.
Ir(C8H17)=80.42 ROSYM=1 V(3)=2000. cm-1 Nu=28.99,35.5,39,45,68.7,78,80.4,84,
98.1,108,110,118,137.5,140,157,160.5,185,199,222.5,239,250,257.5,268.5,285,320,
354,362,389,438,472,503,517,520,545,549,635.5,672,732,734,737,741,752,769,775,
821,828,839,854.5,865,882.5,887,915,925.5,958,981,993,999,1004.5,1014,1016,1033,
1046(2),1050,1060,1068,1072,1079,1090.5(2),1101,1106,1120,1141(2),1160,1175,
1202,1219,1230,1236,1250,1263,1274,1284,1286,1298.5,1307,1316,1321,1326,1327.5,
1331,1338(2),1342(2),1345,1348,1354,1359,1364,1377.5,1392,1406,1407,1410,1413,
1416,1417,1429,1431,1473,1492,1494,1496,1498,1499(2),1500,1501,1506,1509,1510,
1514,1515,1517,1523,1526,1527,1748,1845,3004,3009(3),3010,3011,3013.5,3015(2),
3018,3024,3026(2),3028,3034,3036,3038,3040,3041,3044(2),3051,3053,3055,3060,
3062.5,3067,3069,3071,3077,3078,3079.5,3097,3105,3110,3119,3134,3753
REF=Burcat B3LYP/6=31G(d) HF298=-164.85 kcal REF=NIST 94 Max Lst Sq Error
Cp @ 200 K 0.71%
C20H38O2 Gondoic T 4/11C 20.H 38.O 2. 0.G 200.000 6000.000 B 310.51452 1
4.55432946E+01 1.15684192E-01-4.16670844E-05 6.73764047E-09-4.03782894E-13 2
-1.07688541E+05-2.08374681E+02 2.21083169E+01-2.91182454E-03 4.99366527E-04 3
-6.50029674E-07 2.57360915E-10-9.26612026E+04-4.39311149E+01-8.29502352E+04 4
111-62-5
C20H38O2 Ethyl Oleate (9-Octadecanenoate) HF298=-155.3 kcal HF Cp & S calc.
using B3LYP/6-31G(d,p) corrected atomization "anharmonic" data 300-5000 K
REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-773.25 kJ REF=NIST Webbook
C20H38O2 Ethyl O T 2/08C 20.H 38.O 2. 0.G 298.150 5000.000 E 310.51452 1
4.43303354E+01 1.17624345E-01-4.60240162E-05 8.24321152E-09-5.54982809E-13 2
-1.01019682E+05-1.81832410E+02 7.66400035E-01 1.95277862E-01-2.48617794E-05 3
-1.03583969E-07 5.58438177E-11-8.66595495E+04 5.38554350E+01-7.81495482E+04 4
N/A (15620-44-7 for radical anion)

C20H39O2 Arachidic Radical n-C19H39C(O)O* SIGMA=1 STATWT=2 IA=64.7591
IB=2959.6689 IC=2992.5979 Ir(-COO*)=7.258 ROSYM=1 V(3)=272. cm-1
cm-1 Ir(C3H7)=7.0 ROSYM=1 V(3)=3700. cm-1 NU=3256,3152,3110,3105,3080(2),
3076.5(3),3070,3061.6(2),3056,3051(3),3044(2),3037(2),3031(2),3025(2),3023(2),
3021,3017.5(2),3013.4(2),3012(2),3010.3(2),3009,3007(2),2954.2431,1529,1525,
1519,1514(4),1511.5(2),1504,1500.3(3),1497(5),1482,1475,1428,1419(2),1416.3(2),
1413,1409,1405,1395,1374,1368(2),1362(2),1357,1350,1344,1341,1334,1329(2),
1322(2),1313(2),1293,1283,1258(2),1249,1240,1221(2),1211,1194,1181,1145,1113,
1102,1095,1089,1082,1074,1068.5(2),1066,1058,1053,1045,1030,1020(2),995,992,974,
963,936,923,901,892,888,870,854,821,815,787,772,757,743,736.5(2),728(2),639,627,
571,535,495,479,468,431,387,367,340,290,257,253,250.5,241.5(2),237,208,167,161,
157,147(2),126.5(2),103,100.7,79.19,71.38,63.39,56.64,50.83,47(2),39.72,34.29,
25.74,24.81 REF=Burcat B3LYP/6-31G(d) HF298=554.+/-25 kJ REF=Osmont Catoire
et al C&F 155,(2008),334-342 Max Lst Sq Error Cp @ 1300 K 0.65%
C20H39O2 Archidi T 9/09C 20.H 39.O 2. 0.G 200.000 6000.000 B 311.52246 1
4.60709955E+01 1.19712178E-01-4.35487048E-05 7.08193305E-09-4.25900272E-13 2
-9.15472901E+04-2.03156259E+02 2.60109475E+01-5.65396885E-03 4.91301611E-04 3
-6.30040778E-07 2.47272690E-10-7.73466475E+04-5.61957777E+01-6.66305050E+04 4
506-30-9
C20H40O2 Arachidic (Eicosanoic) acid n-C19H39COOH SIGMA=1 STATWT=1
IA=28.3722 IB=3337.6875 IC=3344.8579 Ir(-COOH)=7.258 ROSYM=1 V(3)=272.
cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=5.63081 ROSYM=1
V(3)=3147. cm-1 Ir(C3H7)=7.0 ROSYM=1 V(3)=3700. cm-1 Nu=3687,3130,3110,
3106,3089,3078,3075.5,3072,3067,3062(2),3057,3051.5,3046.5,3042(2),3040.5,3038,
34.75,36,46.21,56.13,65.12,70.28,79.36,95.42,98,104.6,111,122,129,144,150,151,
163,167,175.5,178.5,193,215,251.6,260,293.5,333.6,363.6,407.5,421,440,473,486,
519,523,592.5,634,741,744,750,759.6,739(4),774.6,795.6,821,852,883,891,905.5,
922,957.5,983,987,992.5,999,1010,1024(2),1030,1047,1055(2),1060.5,1069,1072,
1074(2),1076.2(3),1093,1110,1128,1153,1218,1222,1227,1234,1244,1249,1264,1267,
1283.5(2),1299,1304,1315,1323,1329,1338.1(2),1341,1343.5(2),1349(2),1354(2),
1357(2),1361,1377,1388,1396,1408,1417,1425.5(2),1428.4(2),1430.6(2),1443,1505,
1512.7(2),1514(2),1516(2),1518.4(3),1522,1526,1530.2(2),1534,1537.6,1541,
1544.6(2),1547,1850,3009(2),3010(2),3011.4(2),3013.3(2),3015(2),3020(3),3026,
3028.5(2),3030(3),3032(2),3035 REF=Elke Goos B3LYP/6-31G(d) HF298=-188.9+/-5.4
kcal REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-1012.6 kJ REF=NIST
Webbook 2008. Max Lst Sq Error Cp @ 200 & 1300 K 0.67%.
C20H40O2 Archidi T 6/11C 20.H 40.O 2. 0.G 200.000 6000.000 B 312.53040 1
4.40262779E+01 1.24314551E-01-4.52341049E-05 7.35788670E-09-4.42593503E-13 2
-1.19917399E+05-2.01960465E+02 2.51119176E+01-2.17033552E-02 5.48094774E-04 3
-6.90772804E-07 2.69291485E-10-1.05184522E+05-5.66745147E+01-9.50576282E+04 4
1731-94-8
C20H40O2 MethylNanodecanoate C18H37COOCH3 HF298=-763.5 kJ S298=1000.7 J
REF=NIST 94. Cp & S calculated with THERGAS. Max Lst Sq Error Cp @ 1400 K 0.02%
C20H40O2 methyna T 8/09C 20.H 40.O 2. 0.G 298.150 1600.000 F 312.53040 1
8.36773409E+01-5.07129242E-02 2.23034055E-04-1.65653595E-07 3.69710745E-11 2
-1.20968059E+05-3.61244422E+02 6.19508661E-02 2.26366815E-01-1.19808431E-04 3
2.24611345E-08-1.76969580E-12-1.00892239E+05 5.76676861E+01-9.18274198E+04 4
111-61-5
C20H40O2 Ethyl Stearate (Octadecanoate) C17H35COOC2H5 HF298=-185.4 kcal HF
Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization "anharmonic" data
300-5000 K REF=Osmont et al IJCK 39,(2007),481 HF298(sol)=-984.6 kJ REF=NIST
Webbook 2008. Max Lst Sq Error Cp @ 1500 K 0.29%.
C20H40O2 ethylst T 2/08C 20.H 40.O 2. 0.G 298.150 5000.000 E 312.53040 1
4.60487303E+01 1.20811683E-01-4.71140783E-05 8.40649948E-09-5.63602649E-13 2
-1.16968271E+05-1.98596198E+02-2.70218419E+00 2.26825141E-01-8.75530892E-05 3
-4.39254170E-08 3.47715417E-11-1.01728464E+05 6.08588657E+01-9.32963698E+04 4
112-95-8
C20H42 n-Eicosane From TRC 10/75 tables to 1000 K extrapolated using Wilhoit's
polynomials to 5000 K HF298=455.8+/-3.1 kJ REF=Prosen & Rossini J RES NBS 1945
263-267 {HF298(liq)=-556.5+/-3.1 kJ REF=Prosen & Rossini ibid.} Max Lst Sq
Error Cp @ 200 K 0.81% @ 2100 K 0.32%
n-C20H42 Eicosan T 7/07C 20.H 42. 0. 0.G 200.000 5000.000 C 282.54748 1
5.95167250E+01 9.61907426E-02-3.76148482E-05 6.96058151E-09-4.86107583E-13 2
-8.33634207E+04-2.68948647E+02 2.96626410E+01-2.61773931E-02 5.73787447E-04 3
-7.54415937E-07 3.01710335E-10-6.62211929E+04-6.78138901E+01-5.48198270E+04 4
151253-59-7
C21H12 Sumanene (Hexagon surrounded by 3 Benzene and 3 pentagons) SIGMA=2
STATWT=1 IA=182.7354 IB=182.8057 IC=345.7710 Nu=132(2),140,216,284.4(2),322,
327.1(2),420(2),437.5(2),486(2),501,540(2),561,574,619(3),631,654,738.75(2),
742.3(2),783,787,803,815(2),851.3(2),929.3(2),938,948.5(2),950,970.7(2),1036,
1071,1107,1110.6(2),1151(2),1157,1164.5(2),1222.4(2),1224,1244(2),1281,1291,
1351.3(2),1365,1377.6(2),1449(2),1479,1482(2),1494,1508(2),1524,1616(2),
1625.8(2),1687(2),3040.7(3),3097(3),3173(3),3189.6(3) REF=Burcat B3LYP/6-31G(d)
HF298=535.3+/-9 kJ REF=Wan & Karton CP Letters 643,(2016),34 Max Lst Sq Error
Cp @ 200 K 0.77% @ 1300 K 0.62%.
C21H12 Sumanene T 1/16C 21.H 12. 0. 0.G 200.000 6000.000 B 264.31998 1
3.65260486E+01 5.57806417E-02-2.05280200E-05 3.36892956E-09-2.04030446E-13 2
4.64010661E+04-1.81480988E+02-4.87510410E+00 1.05129907E-01 9.19802235E-05 3
-2.16934095E-07 9.96426385E-11 6.07312609E+04 4.73773309E+01 6.43814248E+04 4
1120-28-1
C21H42O2 Methyl Arachistate (Arachidate; Eicosanoate) HF298=-186.7+/-8. kcal
data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 {HF298=194.8+/-1.7 kcal
REF=Freedman & Bagby JAOCS 66,(1989),595} HF298(sol)=-1003. kJ REF=NIST Webbook
2008.} Max Lst Sq Error Cp @ 1500 K 29%.
C21H42O2 Methyl T 2/08C 21.H 42.O 2. 0.G 298.150 5000.000 E 326.55698 1
4.88565138E+01 1.26327225E-01-4.92918453E-05 8.79677390E-09-5.89821621E-13 2
-1.19024678E+05-2.14361451E+02 6.26695051E+00 1.82479055E-01 2.95585651E-05 3
-1.58423085E-07 7.40259358E-11-1.03912687E+05 2.11856934E+01-9.39505515E+04 4
629-94-7
C21H44 n-Heneicosane Data from TRC 10/75 to 1000 K extrapolated to 5000 K using
Wilhoit's polynomials. HF298=-113.9+/-2.5 kcal REF=NIST 94 Max Lst Sq Error
@ 1700 K ***4.79%***
C21H44 n-Heneico T 2/10C 21.H 44. 0. 0.G 200.000 5000.000 D 296.57406 1
2.62011549E+00 2.09745403E-01-1.00846264E-04 2.12046636E-08-1.61351938E-12 2
-6.41095004E+04 4.86148708E+01 3.15434541E+01-3.99927076E-02 6.59372197E-04 3
-8.68224538E-07 3.48411993E-10-6.92177396E+04-7.25815717E+01-5.73163782E+04 4
135-48-8
C22H14 PENTACENE (5 benzene rings in a row) SIGMA=4 STATWT=1 IA=63.627
IB=715.76383 IC=779.3908 Nu=3209(2),3197(2),3183(2),3180(2),3177.5(3),3174(2),
3173,1690(2),1657,1649,1607,1594.5(2),1572,1559,1512,1495,1490,1451,1445,
1443(2),1427,1387,1376,1348,1325.5(2),1305(2),1266,1253,1223(2),1213,1196(2),
1166,1152(2),1028(2),990(2),963(2),935,927,921,917,910,894,885,882,854,840,
838(2),800,777,773,766,757,755,750(2),725,718,647,640,617,579,555,528,511,492,
482.5(2),477(2),452,380,360,353,296,264,245,238,195,152.6,119,103.7,73.3,39.07
REF=Sivaramakrishnan et al private communication HF298=387. kJ HF0=428.03 kJ
REF=Slyden & Liebman Chem Rev 101,(2001),1541 {HF298=355 kJ REF= Dorofeeva &
Gurvich 1988 Preprint IVTAN 1-238 1988} Max Lst Sq Error Cp @ 200 K 0.75%
C22H14 Pentacen T11/05C 22.H 14. 0. 0.G 200.000 6000.000 B 278.34656 1
3.97507975E+01 6.04146933E-02-2.20758540E-05 3.60623030E-09-2.17714246E-13 2
2.72708282E+04-1.95320411E+02-3.57114469E+00 1.13149349E-01 9.47361738E-05 3
-2.28645646E-07 1.05809420E-10 4.21456420E+04 4.37068026E+01 4.65451362E+04 4
222-93-5
C22H14 Pentafene SIGMA=2 IAIBIC=39980 E-114 REF= Dorofeeva & Gurvich 1988
Preprint IVTAN 1-238 1988 CALCULATED BY GROUP APPROXIMATIONS. EXTRAPOLATED
from 1600 to 5000 K using Wilhoit's POLYNOMIALS. HF298=355 kJ Max Lst Sq
Error Cp @ 200 K 0.74%
C22H14 Pentafene T 2/00C 22.H 14. 0. 0.G 200.000 5000.000 D 278.35316 1
3.61985500E+01 7.00125090E-02-2.89502373E-05 5.43945174E-09-3.81596217E-13 2
2.34318128E+04-1.75725046E+02-3.89059592E+00 1.18588915E-01 8.58495971E-05 3
-2.22381690E-07 1.04152452E-10 3.70146204E+04 4.50315090E+01 4.14937260E+04 4
15374-45-5
C22H18 DialfaNaphthyl-1,2-ethane (C10H7-CH2-)2 SIGMA=2 REF=NIST 94 estim.
Extrapolated through Wilhoit Polynomyals 1600-5000 K HF298=66.7 kcal
Max Lst Sq Error Cp @ 400 K and 1500 K 0.82%
C22H18 C10H7CH2)2 T 7/07C 22.H 18. 0. 0.G 298.150 5000.000 F 282.37832 1
4.17094931E+01 7.00762175E-02-2.74532093E-05 4.95544051E-09-3.36933548E-13 2
1.30036740E+04-1.97203944E+02-9.01278295E+00 2.05115884E-01-1.83057363E-04 3
1.10357497E-07-3.44708716E-11 2.85504414E+04 6.93350025E+01 3.35645516E+04 4
112-85-6
C22H44O2 Behenic acid n-C21H43COOH SIGMA=1 STATWT=1 IA=93.4875 IB=3710.7193
IC=3771.1664 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52574 ROSYM=3
V(3)=340. cm-1 Ir(C2H5)=5.63081 ROSYM=1 V(3)=1500. cm-1 est Ir(-COOH)=7.026
ROSYM=1 V(3)=1800. cm-1 Nu=26.46,31.76,35.52,37.18,45.44,50.95,74.14,82.73,
83.95,88.06,91.30,111,115,125.5,132.5,136,145,162,165,169,203,222.5,241,246,254,
259.5,276,293,337,344,376,393,428,461,485,495,538,564,589,628,726,731,734(2),
736.5,741,746,756,766,784,798,837,841,852,873,886,897,906,923,944,969,974,993.5,
1001(2),1012,1027,1035,1038,1043,1050.5,1055,1060,1063.5,1069.5(2),1081.5,
1089(2),1092.5,1097,1106,1125,1143,1190.5,1198,1211,1219,1229,1233,1241,1259,
1262,1275,1280,1287,1297,1301,1315,1321(2),1325,1329,1332,1336(2),1339,1343(2),
1345,1350,1359(2),1362.5,1367,1380.5,1390,1406(3),1415(3),1418,1419(2),1430,
1488,1497(6),1500(2),1501.5,1503,1508,1510(2),1513,1515(2),1518,1524,1525(2),
1529,1847.5,3007.5(2),3009(2),3010(2),3012(2),3013(2),3014.5,3017(2),3021,
3024.5(4),3031,3033.5,3036.5(2),3038,3040,3044(3),3050(2),3057(2),3060.5(2),
3070(2),3075,3078(3),3088,3105,3110,3129,3752 REF=Burcat B3LYP/6-31G(d)
HF298=202.0 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.74%
C22H44O2 Behenic T 4/11C 22.H 44.O 2. 0.G 200.000 6000.000 B 340.58356 1
4.97861465E+01 1.33691976E-01-4.81966184E-05 7.79580541E-09-4.67232515E-13 2
-1.29226098E+05-2.32470756E+02 2.51490265E+01-1.04151958E-02 5.84232343E-04 3
-7.54109047E-07 2.97752951E-10-1.12512869E+05-5.49776303E+01-1.01665642E+05 4
18281-05-5
C22H44O2 Ethyl Eicosanoate (Icosanoate; Archidic ethyl ester) n-C19H39COOC2H5
HF298=-194.8 kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected
HF298(sol)=-1051. kJ REF=NIST Webbook 2008. Max Lst Sq Error Cp @ 1500 K 0.31%
C22H44O2 Ethyl E T 2/08C 22.H 44.O 2. 0.G 298.150 5000.000 D 340.58356 1
5.06282369E+01 1.32687104E-01-5.17998505E-05 9.25125628E-09-6.20765151E-13 2
-1.24136795E+05-2.22221131E+02-6.12378869E-01 2.33771443E-01-6.45051151E-05 3
-7.46945875E-08 4.59884149E-11-1.07538635E+05 5.31852005E+01-9.80266065E+04 4
629-97-0
C22H46 n-Docosane Data approximated by NIST94 & Thergas to 1500 K and extra-
polated to 5000 K using Wilhoit's polynomials. HF298=-118.8 kcal REF=NIST94 &
Thergas Max Lst Sq Error cp @ 1500 K 0.83%.
C22H46 docosen T 5/10C 22.H 46. 0. 0.G 298.150 5000.000 F 310.60064 1
5.87639782E+01 1.16030936E-01-4.26879747E-05 7.41484912E-09-4.91273711E-13 2
-8.92192529E+04-2.61463771E+02 1.48726739E+00 2.20850525E-01-4.64689614E-05 3
-8.98044337E-08 5.29661184E-11-6.94786650E+04 5.03027154E+01-5.97821399E+04 4
18835-32-0
C23H46 1-Tricosene CH2=CHC21H43 Data approximated by NIST94 & Thergas to 1500
K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-93.6 kcal
REF=NIST94 & Thergas Max Lst Sq Error cp @ 1500 K 0.86%.
C23H46 1- trico T 5/10C 23.H 46. 0. 0.G 298.150 5000.000 F 322.61134 1
6.10570264E+01 1.16544721E-01-4.29970253E-05 7.48721034E-09-4.97037783E-13 2
-7.74805805E+04-2.70368390E+02 6.47376459E-01 2.32358798E-01-6.42440675E-05 3
-7.52329058E-08 4.80656936E-11-5.69281389E+04 5.71688211E+01-4.71010799E+04 4
N/A
C23H47 1-Tricosanyl Radical Data approximated by NIST94 to 1500 K and extra-
polated to 5000 K using Wilhoit's polynomials. HF298=-74.4 kcal REF=NIST 94
C23H47 1-TricosanyT 5/10C 23.H 47. 0. 0.G 298.150 5000.000 F 323.61928 1
6.11578811E+01 1.19040526E-01-4.38886858E-05 7.63533777E-09-5.06404793E-13 2
-6.77997846E+04-2.68694150E+02 6.53180969E+00 1.90778241E-01 5.64586998E-05 3
-2.12494843E-07 1.02164747E-10-4.79933843E+04 3.44469146E+01-3.74393199E+04 4
638-67-5
C23H48 n-Tricosane Data approximated by NIST94 & Thergas to 1500 K and extra-
polated to 5000 K using Wilhoit's polynomials. HF298=-123.7 kcal REF=NIST 94
{HF298=-127.14 kcal REF=Thergas} Max Lst Sq Error Cp @ 1500 K 0.83%
C23H48 Tricosane T 5/10C 23.H 48. 0. 0.G 298.150 5000.000 F 324.62722 1
6.16617365E+01 1.20847412E-01-4.44483599E-05 7.71912100E-09-5.11336789E-13 2
-9.31226228E+04-2.75442412E+02 1.98141355E+00 2.27891520E-01-4.15609691E-05 3
-1.01254176E-07 5.82107849E-11-7.24279174E+04 4.99707530E+01-6.22479016E+04 4
94227-23-3
C24CL12 PerChloroCoronene STATWT=1 SIGMA=12 IA=1250.17392 IB=1250.63028
IC=2463.30815 NU=24.3(2),41.5,45.2,52.07(2),59.9(2),64.5,68.8,144(2),166(2),
190.3(2),203.6,233(2),240,248.3(2),256.3(2),262,265,272.5(3),283.5,305,314,
319(2),323.5(2),338.5,372.6,397(2),446(2),455,497(2),586(2),591(2),625(2),665,
674(2),689(2),705,718.4(2),756,767,784(2),794,859,862(2),872(2),918(2),938,1008,
1061(2),1237(2),1256,1278,1357,1406.5(2),1478(2),1498,1551(2),1559,1566(2),
1627(2),1647(2),1684,1709,1744.5,1760,1778,1789(2) REF=PM3 HF298=146.6+/-35. kJ
REF= ESTIMATE Max Lst Sq Error Cp @ 1300 K 0.53%
C24CL12 ClCoroneneT 8/03C 24.CL12. 0. 0.G 200.000 6000.000 D 713.68920 1
6.74675357E+01 3.85329684E-02-1.48783315E-05 2.51718498E-09-1.55594104E-13 2
-8.86606352E+03-3.09600748E+02 5.48199169E+00 2.30027667E-01-2.53822473E-04 3
1.50444717E-07-3.86481388E-11 7.73680444E+03 6.87155182E+00 1.76318268E+04 4

C24H12 CORONENE (6 benzene ring around a 7TH) SIGMA=12 STATWT=1 IA=250.945567
IB=251.1146 IC=501.808336 NU=79.8,83.5,130.8,146,211,278,280,297(2),388(2),
417(2),424(2),462,512,542(2),553(2),578,609,631,638,664(2),685,731,739(2),
805.5(2),822(2),829,861(2),893,900(2),922,971,973,983(2),995(2),1000(3),1146(2),
1153,1203(2),1211,1220.5(2),1253,1267,1280(2),1330,1360(3),1457,1468(2),
1529.5(2),1538,1598,1602,1614(2),1631,1672(2),1689,1693,1715,1734,1761,1787,
1792,1800,1803.5(2),3178(6),3189(6) REF=MOPAC AM1 HF298=352.8+/-10. kJ
REF=Welsh et al Thermochim Acta 290 (1996), 55. {HF298=322.7 kJ REF=Fereira
Chemosphere 44,(2001),125} HF298=307.5+/-10. kJ Chicos et al J Chem Thermo 34
C24H12 CORONENE T 8/03C 24.H 12. 0. 0.G 200.000 6000.000 C 300.35208 1
3.66362791E+01 6.40568636E-02-2.35898765E-05 3.87302887E-09-2.34622400E-13 2
1.83581667E+04-1.83103895E+02-3.43656045E+00 1.04563338E-01 9.86369010E-05 3
-2.14123810E-07 9.51018040E-11 3.28674342E+04 4.09211169E+01 3.69835384E+04 4
N/A (can be 1260101-74-3 ?)

C24H17 TRIPHENYLBENZENE RADICAL (Outer Phenyl Radical in Para Position)
CALCULATED FROM PARENT MOLECULE C24H18 - USING THE NIST 1994 APPROXIMATION.
PROGRAM EXTRAPOLATED USING WILHOIT'S POLYNOMIALS SIGMA=8 STATWT=2
HF298=623.2 KJ
C24H17 T 5/94C 24H 17 0 0G 298.150 5000.000 E 305.39898 1
0.49910305E+02 0.60606660E-01-0.21521091E-04 0.37044273E-08-0.24654232E-12 2
0.51609915E+05-0.23666063E+03-0.16409043E+02 0.22672428E+00-0.14001458E-03 3
-0.27875115E-08 0.24713123E-10 0.70999336E+05 0.11051039E+03 0.74953305E+05 4
612-71-5
C24H18 1,3,5-TRIPHENYLBENZENE SIGMA=6 STATWT=1 IA=427.4103 IB=427.7912
IC=821.547 (Ir=14.0553 ROSYM=2 V(3)=525. cm-1 (as in biphenyl))x3
Nu=3211.5(3),3206(3),3203,3201(2),3197(3),3187(3),3180.5(3),1662.5(3),1647(2),
1635,1632(2),1548,1546(2),1506.5(2),1494,1456(2),1376(2),1367(2),1349,1344,
1329(2),1299,1269.5(2),1217(3),1193(3),1123.7(2),1113(3),1073,1059(2),1031,1021,
1017(2),1011,996(3),970(3),936.5(3),918(2),899,861.5(3),840(2),787,780,773,726,
715(3),682,643(2),636,627.5(2),625(2),582,520,502,430,420.5(3),402,386,304,292,
285.244,238,235,156,123,117,60.2,58.6,52 REF=Sivaramakrishnan et al JPC A 109,
(2005),1621 HF298=373.4+/-1.5 kJ REF=Slyden & Liebman Chem Rev 101,(2001),1541
they quote Verevkin J Chem Thermo 29,(1997),1495 that gives 372.3+/-1.5 kJ
{HF298=373.05 kJ REF=NIST 1994 HF298(solid)=224.6+/-5.4 kJ REF=Richardson JACS
C24H18 1,3,5 TPB T11/05C 24.H 18. 0. 0.G 200.000 6000.000 B 306.39972 1
4.46361225E+01 6.91141243E-02-2.51282999E-05 4.09099061E-09-2.46396535E-13 2
2.33112711E+04-2.13505218E+02 2.66520321E+00 8.81347022E-02 1.98070995E-04 3
-3.48718278E-07 1.52313918E-10 3.90623905E+04 2.52624064E+01 4.49070553E+04 4
595-89-1
C24H20Pb TetraPhenyl Lead Pb(C6H5)4 SIGMA=1 STATWT=1 IA=479.2482 IB=507.6560
IC=523.0323 (Ir(C6H5)=7.116 ROSYM=2 V(3)=524.6 cm-1)x4 Nu=3141,3077(4),
3068(4),[3058(4)],3042,3020,2992,2587,1956,1899,1878,1821(4),[1779],1764,1701,
1637,1587,1566(2),1599,1473,1466,1438(2),1381,1324(2),1303(2),1261,[1259(2),
1253,1223,1220(2)],1175,[1161(3)],1154(4),[1124,1104(3),1093],1055(3),1026(4),
998,[995(2),992],970(4),[928],913(3),856,[848(3),759(2)],728(2),700(3),[688],
658,[643(2),640,632,628(2)],608,459(2),[426,419,369,355(3),291,288,279,259,239,
235,225,205.5,175,166,148,140,101.5,49.6,40.6,35.3,34.2] REF=Webbook IR + []
MOPAC PM3 HF298=674+/-15 kJ REF=Webbook Simoes estimate {HF298=703.7 kJ
REF=Burcat PM3 calc} HF298(solid)=515+/-15. kJ REF=Simoes estim. Max Lst Sq
Error Cp @ 1300 K 0.63%.
C24H20Pb TetraP T 8/09C 24.H 20.PB 1. 0.G 200.000 6000.000 B 515.61560 1
4.99780172E+01 7.44737697E-02-2.76812339E-05 4.56640841E-09-2.77369187E-13 2
5.72956817E+04-2.31959737E+02 8.60333551E+00 8.90590498E-02 1.92807689E-04 3
-3.31491001E-07 1.42080519E-10 7.34241904E+04 5.44636173E+00 8.10631053E+04 4
506-37-6
C24H46O2 Nervonic (cis-Tetracos-15-enoic) acid C8H17CH=CHC13H26COOH SIGMA=1
STATWT=1 IA=201.9536 IB=4616.5774 IC=4778.997 Ir(-COOH)=7.258 ROSYM=1
V(3)=272. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=5.63081
ROSYM=1 V(3)=550. cm-1 est Ir(C3H7)=7.0 ROSYM=1 V(3)=700. cm-1 est.
Nu=3752,3142,3118,3110,3105,3097,3090,3081,3076,3072.5(2),3070,3065,3063,3057,
3054(2),3049,3043,3041(2),3036.7(2),3034(2),3031.3(3),3026.5(2),3023.5(2),3020,
3016.2(2),3011(4),3009(2),3008(2),3005.3(2),1844.5,1742,1528.5(2),1526,1522(2),
1514(3),1508(2),1503,1501(2),1499.3(3),1497(2),1496(2),1490,1473(2),1447.5,1432,
1427,1418.5(2),1416(2),1414,1410.5,1398.5(2),1381,1368,1359,1347(2),1342,
1339.5(2),1338,1331(2),1328.5(2),1326(2),1315(2),1308,1298,1292(2),1281,
1268.5(2),1259,1243.5(2),1235,1222,1219(2),1185,1161,1141(2),1125,1114,1089,
1076,1071.5(2),1068.5(2),1066(2),1058,1054.5(2),1042.5(2),1030,1024.5,1017(2),
1011,1005,995,989,986,965,955,933,910,900,883,873,861,821,802,783,759,757,754,
742,737.5,735.2(3),734,673.5,635,584,535,528,521,505,481,476,449,433,399,381,
343,310,300,258,251,249,213.5,199,174,170,164,159,153,150,148,132,125,120.5,118,
105,96,90,87,79,60,54.6,52.8,44.93,37.2,33.1,29.66,20.35 HF298=-184.5 kcal
C24H46O2 Nervoni T 6/11C 24.H 46.O 2. 0.G 200.000 6000.000 E 366.62084 1
5.33203380E+01 1.41463312E-01-5.11318212E-05 8.28415900E-09-4.97045069E-13 2
-1.22193296E+05-2.45549548E+02 2.85650095E+01-1.42626176E-02 6.15395378E-04 3
-7.87487803E-07 3.09228976E-10-1.04752950E+05-6.42576515E+01-9.28434748E+04 4
557-59-5
C24H48O2 Lignoceric (n-Tetracosanoic) acid C23H47COOH SIGMA=1 STATWT=1
IA=29.9275 IB=5576.9416 IC=5595.012 Ir(-COOH)=7.258 ROSYM=1 V(3)=272. cm-1
cm-1 est Ir(C3H7)=7.0 ROSYM=1 V(3)=700. cm-1 est. Nu=3753,3110,3105,3098,
3078(2),3072(3),3067,3063,3059,3053.9(2),3050,3046,3042(2),3039,3037(2),
3034(2),3032(2),3031(3),3027.5(2),3023.4(3),3017.3(2),3013(3),3011(3),3010(2),
3008(6),1845,1531(2),1527(3),1522,1519,1514(2),1512,1509,1506,1503(3),1501(2),
1499(4),1498(2),1474,1432,1427,1417.5(7),1409,1400,1390,1377,1364,1352(2),
1349.3(3),1345(2),1340(2),1334.2(3),1328.5(3),1318(2),1305(2),1290.5(2),
1275(2),1260(2),1245(2),1230(2),1218.5,1215,1212,1161,1148,1142,1128,1104,1080,
1073(3),1071(2),1069(3),1062,1058(2),1046.5,1039(2),1030,1017,1012(2),994(2),
986,979(2),957,928,899.5(2),882.5,842.6,817.5,795,776,761.5,750.5,743,738(3),
736.5(3),671,635,532,526.5,520,513,500,477,459,431,405,381,339,330,281,262,246,
231,191,182,181,175,173,172,163,158,148,145,141,130.5,121,110,106,101,89.4,88.4,
82,72,68.68,64.5,51.6,48.79,44.38,32.04,28.75 REF=Burcat B3LYP/6-31G(d)
HF298=-211.9.+/-9.5 kcal REF=NIST 94 {HF298=-247. kcal REF=Burcat Catoire's
method} Max Lst Sq Error Cp @ 200 K 0.68%
C24H48O2 Lignoce T 5/11C 24.H 48.O 2. 0.G 200.000 6000.000 D 368.63672 1
5.09287869E+01 1.48446542E-01-5.35205153E-05 8.65623375E-09-5.18736075E-13 2
-1.35438846E+05-2.35187872E+02 3.05625100E+01-2.67304236E-02 6.46474166E-04 3
-8.13667663E-07 3.17353722E-10-1.18809164E+05-7.46831385E+01-1.06631611E+05 4
630-76-2
C25H20 TetraPhenyl Methane C(C6H5)4 SIGMA=8 STATWT=1 IA=355.7046
IB=399.2584 IC=399.5174 [Ir(C6H5)=14.0553 V3=525. cm-1 ROSYM=2}x4
Nu=[3225(4),3206(4)],3160(4),3070(4),3036(4),1950,1907(3),1865,1812(2),1769,
1736(4),1634(4),1598(4),1545(3),1493,1445(4),1384,1322(4),1274(2),1193,1083(4),
1022(4),[1017(4),1002(4),968(4),[962,949(3),911(2)],893,841(4),[791,777],745(2),
[727,718(3)],698,636(4),[633(3)],583(2),[499(2),432,423(2),413,342,295(3),281,
277,255,233.6(2),115.6,100.3(2),73.44,1.72] REF=IR Webbook + [ ] Burcat
B3LYP/6-31G(d) HF298=393+/-6.3 kJ REF=Kanaan JCT 4,(1972),893 Max Lst Sq
Error Cp @ 1300 K 0.62%
C25H20 TetraPh T08/09C 25.H 20. 0. 0.G 200.000 6000.000 B 320.42630 1
4.18592438E+01 7.90279587E-02-2.87558976E-05 4.68300033E-09-2.82078073E-13 2
2.62969630E+04-1.93993868E+02 2.74818391E+00 1.05379344E-01 1.36738492E-04 3
-2.63464213E-07 1.15130419E-10 4.10218372E+04 2.76064618E+01 4.72667662E+04 4
629-99-2
C25H52 n-PentaCosane Estimated to 1500 K by Thergas/NIST 94 extrapolated to
5000 K using Wilhoit's polynomials HF298=-558.56+/-10. kJ Max Lst Sq Error Cp
@ 1500 K 0.37%.
C25H52 Pentacos T 2/10C 25.H 52. 0. 0.G 298.150 5000.000 C 352.68038 1
5.66952322E+01 1.48485166E-01-5.71750846E-05 1.02977885E-08-7.02545418E-13 2
-9.63822395E+04-2.42866887E+02-5.82054408E+00 3.03309582E-01-1.91319681E-04 3
5.86149083E-08-7.18370798E-12-7.73468529E+04 8.67392632E+01-6.71789438E+04 4
154866-71-4
C30H10 Half-Buckminsterfullerene (4 hexa and 6 penta rings) Sigma=10 STATWT=1
IA=347.3082 IB=347.4161 IC=597.2468 REF=Chem3D Nu=3245.5(3),3243(2),
3226(2),3224(3),1671.4(2),1623,1618(2),1553(2),1534(2),1530(3),1504,1490(2),
1411,1401.4(2),1388(2),1358,1348(2),1343(2),1326.3(2),1282(2),1208,1194(2),1171,
1136(2),1132(2),1128(2),1113.1040(2).1032(2),959,947(2),929(2),926(3),852(2),
820,812(2),807.4(2),800.3(2),791,784,732.6(2),711.5(2),708,701(2),691.5(2),672,
666(2).652(2),620.6(2),555.5(3),517,511(2),431(2),396,389,376(2),365(2),
348.5(4),203(2),200.2(2),150.8,94.65(2) HF298=272.3+/-2.8 kcal REF=Yu Sumathi
Greene JACS 126(2004),12685 Max Lst Sq Error Cp @ 200 K 0.76%
C30H10 Half-Buck T12/07C 30.H 10. 0. 0.G 200.000 6000.000 B 370.40040 1
5.22724797E+01 6.15938015E-02-2.29022168E-05 3.78466158E-09-2.30318374E-13 2
1.12525252E+05-2.70374592E+02-1.01155169E+01 1.66903013E-01 4.81188120E-05 3
-2.20386788E-07 1.09998887E-10 1.32581988E+05 6.69332104E+01 1.37025898E+05 4
638-68-6
C30H62 n-Triacotane Calculated from Thergas estimated Cp/S also Nist 94 to
1500 K extrapolated with Wilhoit's polynomials to 5000 K HF298=-662.05+/-10. kJ
REF=Thergas Benson & Yoneda/NIST 94 Max Lst Sq Error Cp @ 1500 0.37%
C30H62 Triacotane T 2/10C 30.H 62. 0. 0.G 298.150 5000.000 C 422.81328 1
6.82706267E+01 1.77135251E-01-6.82283914E-05 1.22928318E-08-8.38877677E-13 2
-1.14713479E+05-2.96193791E+02-7.00876986E+00 3.63734117E-01-2.30128935E-04 3
7.07462782E-08-8.71124990E-12-9.18055549E+04 1.00652874E+02-7.96258589E+04 4
N/A
C32H13 14-Ovalenyl SIGMA=2 STATWT=2 IA=350.6026 IB=567.2969 IC=917.8637
Nu=3210,3197.5(3),3195,3186,3184,3180(2),3178(4),1678,1668,1665,1652,1645.5(2),
1632,1598,1572,1558,1539(2),1524,1508,1495,1480,1475,1464,1457,1454,1434,1426,
1422,1416,1411,1397,1382,1352,1345,1334,1313,1300,1285,1270,1256,1250,1244,
1227,1209,1201,1192,1182,1173,1166,1132,1092,1084,1067,995,977,972(2),958,953,
923,918,903,900.5(2),878,866,854,842,824,810,795.5(2),792,786,775(2),764,745,
717,713(2),685,665(2),646,644,636,614,588,585.5(2),574,558,545,541,525,501,497,
479(2),457,431,428,423,400,356,348(2),331,324,318,280,277,258,217,204,158,128,
111,64.73,62.14 REF=Burcat B3LYP/6-31G(d) HF298=663.54+/-20 kJ REF=THERM
from Ovalene data -466.5 kJ BDE Max Lst Sq Error Cp @ 1300 K 0.62%
C32H13 OVALENYL T12/07C 32.H 13. 0. 0.G 200.000 6000.000 B 397.44562 1
5.50810510E+01 7.25844873E-02-2.68833630E-05 4.43083640E-09-2.69142685E-13 2
5.35889526E+04-2.82732205E+02-9.14251709E+00 1.78116819E-01 4.87161878E-05 3
-2.22438290E-07 1.09691670E-10 7.45716239E+04 6.57092183E+01 7.98051310E+04 4
190-26-1
C32H14 Ovalene SIGMA=4 STATWT=1 IA=352.574 IB=570.8859 IC=932.4180
Nu=3197.5(4),3194.6(2),3180.6(3),3178(2),3176.5(3),1680,1669(2),1664,1651,1647,
1633,1603,1577,1559,1550,1543,1529,1513,1496,1482,1478(2),1462,1455(2),1437,
1426(2),1419,1412,1397,1357,1347(2),1341,1305,1290,1274.6,1255(2),1249,1240,
1229,1203,1192(2),1179.5,1171.7(2),1134,1095,1087,1067,997,977,973,969(2),953,
952,922(2),904,900,898,882,867,855,837,821,805,798,795,790,789,776(2),769,753,
716(3),685,666(2),648,645,638,621,585(3),573,571,544,542,538,505,497,480.5(2),
455,436,430,422,398,353,350,345,333,324,318,280,279.2,262,217,203,157,129,110,
65.24,62.38 REF=Burcat G3B3 calc HF298=418.4+/-12. kJ REF=Yu,Sumathi,Green
JACS 126,(2004),12665 {HF298=415. kJ REF=Dorofeeva & Gurvich IVTAN Preprint
I-238 1988 Moscow; HF298=414.2 kJ REF=Stein Golden Benson JPC 81,(1977),314}
C32H14 Ovalene T12/07C 32.H 14. 0. 0.G 200.000 6000.000 B 398.45356 1
5.49561594E+01 7.52788830E-02-2.78309565E-05 4.58158416E-09-2.78073226E-13 2
2.39270141E+04-2.84389922E+02-9.11403881E+00 1.75205964E-01 6.56543982E-05 3
-2.42519858E-07 1.17481131E-10 4.50954064E+04 6.44489154E+01 5.03216666E+04 4
2540-54-7
C57H104O9 Glicerin TriRicinoleate (glicerin tri-dihydroxy stearic acid ester)
~90% ingredient of Castor Oil HF298=-525.7 kcal REF=Burcat MOPAC 2000 PM3
99685-96-8
C60(cr) BUCKMINSTERFULLERENE - FOOTBALLENE cristal From Table of Diky & Kabo
Uspekhi Khimii 69(2),(2000),107 Russ Chem Review p.95 HF298=2346.+/-12 kJ

C60(cr) Buckmins T 6/16C 60. 0. 0. 0.S 260.700 1000.000 B 720.64200 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.54070352E+01 3.35342836E-01-8.71131353E-05 3
-1.65224928E-07 9.64553502E-11 2.75878115E+05 1.01285631E+02 2.82157337E+05 4
99685-96-8
C60 BUCKMINSTERFULLERENE - FOOTBALLENE SYMNO=180. IA=IB=IC=994.2 REF=Froimowitz
J. Comp. Chem. 12 (1991),1129 NU=Ag(1)491,1458,Au(1)973,T1g(3)565,850,1289,
T2g(3)535,764,805,1334,T1u(3)527,578,1184,1439,T2u(3)355,714,1040,1187,1565,
Gg(4)484,570,738,1135,1314,1515,Gu(4)344,760,771,967,1321,1415,Hg(5)266,429,710,
768,1095,1254,1437,1570,Hu(5)403,486,669,740,1211,1342,1530 REF=Diky & Kabo
Uspekhi Khimii 69(2),(2000),107 Russ Chem Review p.95 HF298=2511.7 kJ Wan &
Karton Chem Phys Letters 643,(2016),34 {HF298=618+/-25 kcal REF=Beckhaus et al,
Angew. Chem Int. Ed. 31,(1992),63; HF298=634.8+/-6. kcal REF=Steele et al JPC
96,(1992),4731; HF298=602.4 kcal REF=Yu,Sumathi,Green JACS 126(39),(2004),
12685; HF298=2560+/-100 kJ REF=NIST Webbook} Max Lst Sq Error Cp @ 200 K
0.79% @ 1300 K 0.66%
C60 Buckminsterf T 6/16C 60. 0. 0. 0.G 200.000 6000.000 B 720.64200 1
9.59884669E+01 8.28903642E-02-3.22060652E-05 5.47025247E-09-3.39026809E-13 2
2.57671235E+05-5.34393489E+02-3.12330295E+01 3.30892747E-01-7.94225635E-06 3
-3.03973904E-07 1.64060434E-10 2.97284751E+05 1.46335373E+02 3.02086353E+05 4
80001-79-4
C62H111O9 Castor Oil Full ingredients (Total) Mw=1000.54 HF298=-2620.6+/-100.
kJ REF=Purdue Univ Thermochem. Database for PEP Prog. Source not available.
gas or solid.
115383-22-7
C70(cr) Fullerene Elipsoid (Footballene) cristal From Table of Diky & Kabo
Uspekhi Khimii 69(2),(2000),107 Russ Chem Review p.95 HF298=2555.+/-22. kJ

Max Lst Sq Error Cp @ 400 K **** 5.2%.****
C70(cr) Football T 6/16C 70. 0. 0. 0.G 200.000 1000.000 C 840.74900 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-5.38594293E+01 5.94727533E-01-6.62271811E-04 3
4.44653948E-07-1.42993328E-10 3.01958438E+05 2.09788261E+02 3.07294116E+05 4
115383-22-7
C70 (Elipsoid) SYMNO=40. IA=1220.5 IB=IC=1429.5 NU=1568,1465,1383,1232,1185,
1062,732,682,571,474,404,260,1532,1452,1298,1146,859,828,653,568,484,1640(2),
1568(2),1499(2),1424(2),1383(2),1369(2),1245(2),1200(2),1118(2),961(2),931(2),
819(2),748(2),711(2),650(2),585(2),560(2),498(2),412(2),361(2),327(2),1645(2),
1583(2),1513(2),1463(2),1433(2),1332(2),1265(2),1212(2),1064(2),966(2),868(2),
822(2),781(2),773(2),756(2),722(2),667(2),570(2),501(2),425(2),305(2),216(2),
1658,1454,1342,1041,899,774,722,544,335,1565,1389,1270,1217,1168,895,684,592,
485,326,1647(2),1592(2),1461(2),1440(2),1360(2),1317(2),1232(2),1186(2),1069(2),
909(2),806(2),766(2),753(2),699(2),559(2),538(2),489(2),419(2),243(2),1642(2),
1551(2),1531(2),1460(2),1418(2),1358(2),1245(2),1141(2),1107(2),939(2),867(2),
819(2),739(2),710(2),682(2),610(2),515(2),405(2),391(2),314(2) REF=BURCAT TAE #
680, 1992 {HF298=692 KCAL} HF298=2652+/-34 kJ REF=Pimenova, Melkhanova &
Kolesov J Chem. Thermo. 35 (2003),189 {HF298=659. kcal REF=Yu,Sumathi,Green
JACS 126(39),(2004),12685} Max Lst Sq Error Cp @ 200 K 0.82%
C70 FOOTBALLENE T 1/03C 70. 0. 0. 0.G 200.000 6000.000 E 840.74900 1
1.06784110E+02 1.01992428E-01-3.95570988E-05 6.71117279E-09-4.15612722E-13 2
2.68424440E+05-5.99463001E+02-3.13676633E+01 3.34847646E-01 9.85963980E-05 3
-4.46661917E-07 2.20100536E-10 3.13337482E+05 1.48919002E+02 3.18960468E+05 4
N/A
JET-A Fuel, Liquid, HF298(L)= -303.5 kJ REF=Gracia-Salcedo,Brabbs & McBride
NASA TM 101475 1988. HF298(L)= -265.09 kJ REF=M. Rachner ISRN DLR Mitt-98-01
Jet-A(L) g 2/96C 12.H 23. 0. 0.C 220.000 550.000 C 167.31102 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.90493841E+01-1.69183308E-02 6.30212779E-04 3
-1.33364163E-06 9.43345041E-10-4.47959058E+04-6.76893864E+01-3.64907854E+04 4
N/A
JET-A REF=Gracia-Salcedo,Brabbs & McBride NASA TM 101475 1988. and M.Rachner
ISRN DLR Mitt-98-01 1998 HF298=-211.47 kJ REF=M. Rachner ISRN DLR Mitt-98-01
1998. Max Lst Sq Error Cp @ 6000 K 0.51%.
Jet-A(g) C12H23 T 8/13C 12.H 23. 0. 0.G 273.150 6000.000 C 167.31102 1
3.03488606E+01 6.65234041E-02-2.33884703E-05 3.70258115E-09-2.18414056E-13 2
-4.03513582E+04-1.23137600E+02 2.08689663E+00 1.33148052E-01-8.11564765E-05 3
2.94089326E-08-6.51944299E-12-3.13120980E+04 2.73549600E+01-2.54338500E+04 4
7440-70-2
Ca REFERENCE ELEMENT REF=Alcock et al JPCRD 22 (1993) p.1-85. Generated from
original data.
Ca(a) REF ELEMENT L /93CA 1. 0. 0. 0.C 298.150 716.000 B 40.07800 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.03325649E+00-1.41800064E-03 7.24487574E-06 3
-6.68790594E-09 2.49903889E-12-8.93310508E+02-1.20114288E+01 0.00000000E+00 4
Ca(b) L /93CA 1. 0. 0. 0.C 716.000 1115.000 B 40.07800 1
5.70111768E+00-5.81056490E-03 4.02212518E-06 0.00000000E+00 0.00000000E+00 2
-1.51676361E+03-2.60758134E+01 5.70111768E+00-5.81056490E-03 4.02212518E-06 3
0.00000000E+00 0.00000000E+00-1.51676361E+03-2.60758134E+01 0.00000000E+00 4
Ca(L) L /93CA 1. 0. 0. 0.L 1115.000 6000.000 B 40.07800 1
4.57032345E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-9.82243308E+02-2.11988643E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-70-2
Ca (gas) REF=JANAF 1985 HF298=177.8+/-0.8 kJ
Ca L 3/93CA 1. 0. 0. 0.G 200.000 6000.000 B 40.07800 1
1.92707623E+00 1.34909167E-03-1.07515862E-06 3.25457865E-10-2.64671538E-14 2
2.08196210E+04 7.42878398E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 2.06389279E+04 4.38454833E+00 2.13843029E+04 4
14102-48-8
Ca+ (ion) REF=JANAF 1983 HF298=773.2+/-0.2 kJ
Ca+ J 9/83CA 1.E -1. 0. 0.G 298.150 6000.000 B 40.07745 1
2.64221438E+00-1.60517359E-04-2.70843966E-08 5.13522496E-11-5.96487048E-15 2
9.22596379E+04 4.25372628E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 9.23242106E+04 5.07767503E+00 9.30695856E+04 4
471-34-1
CaCO3(s,liq) Calculated from non annotated Tables IVTHANTERMO Moscow State
Univ 2013 HF298(s)=-1206.6 kJ Max Lst Sq Error Cp @ 500 K 0.25%.
CaCO3(s) T 6/14CA 1.C 1.O 3. 0.S 298.150 1603.000 D 100.08690 1
5.94647798E+00 1.91765678E-02-1.66000054E-05 7.85210499E-09-1.40402271E-12 2
-1.47521044E+05-2.77368633E+01-2.50152178E+00 7.21586273E-02-1.31639435E-04 3
1.13997834E-07-3.70443813E-11-1.46625958E+05 8.68568724E+00-1.45119797E+05 4
CaCO3(liq) T 6/14CA 1.C 1.O 3. 0.L 1603.000 2000.000 D 100.08690 1
9.58749533E+00 2.13816465E-02-1.77187566E-05 6.51322360E-09-8.96128938E-13 2
-1.49189745E+05-5.30025439E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.45119797E+05 4
1305-78-8
CaO(Cr,Liq) calculated By B.McBride from Gurviches tables. Polynomials from 500-
3172 K (Solid B) were calculated from Barin's 87 table. HF298=-634.920+/-0.9 kJ
REF=Gurvich 1996 & CODATA & Barin 87. Max Lst Sq Error Cp @ 350 & 1500 K 0.15%.
CaO(cr) tpis96CA 1.O 1. 0. 0.S 200.000 500.000 B 56.07740 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.33404283E+00-1.29597249E-02 1.36895215E-04 3
-3.17712749E-07 2.32694577E-10-7.74723210E+04-1.42871304E+01-7.63628885E+04 4
CaO(S) B 6/16CA 1.O 1. 0. 0.G 500.000 3172.000 C 56.07740 1
5.25453907E+00 1.87171472E-03-8.93308778E-07 2.55257836E-10-2.70283913E-14 2
7.46695930E+04-2.60700947E+01 8.75788935E-01 2.40531859E-02-4.34160903E-05 3
3.66152293E-08-1.16669394E-11 7.53698574E+04-5.95285355E+00 7.63833347E+04 4
CaO(L) tpis96CA 1.O 1. 0. 0.L 3172.000 6000.000 B 56.07740 1
1.01028203E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.99190754E+04-5.90885813E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.63628885E+04 4
1305-78-8
CaO(G) Calculated by B. McBride from Gurviches 1996 data. HF298=38.005+/-10. kJ
Max Lst Sq Error Cp @ 6000 K ****6.25%****
CaO tpis96CA 1.O 1. 0. 0.G 200.000 6000.000 B 56.07740 1
6.40034067E+00-5.23160168E-03 4.27195900E-06-1.03694415E-09 7.83461463E-14 2
2.62050430E+03-9.23342220E+00 2.87357892E+00 4.90252142E-03-5.56692575E-06 3
2.41809977E-09-1.45174378E-13 3.54077587E+03 8.81810298E+00 4.57096185E+03 4
55964-52-8
CaO+ cation Calculated by B. McBride from Gurvichs tables. HF0=705+/-10 kJ
HF298=710.238+/-10 kJ by B.Mc Bride calculation 716.436+/-10 kJ thermal electron
convention. Max Lst Sq Error Cp @ 6000 K 0.23%.
CaO+ tpis96CA 1.O 1.E -1. 0.G 298.150 6000.000 B 56.07685 1
4.69390470E+00-1.63064383E-04 9.72973270E-08-1.20621608E-11 2.89728127E-17 2
8.39560137E+04 1.21801204E+00 2.18759533E+00 1.13597928E-02-2.05124883E-05 3
1.67333088E-08-5.15210412E-12 8.44149069E+04 1.30192624E+01 8.54214550E+04 4
22537-15-1
Cl HF298=121.302+/-0.008 kJ HF0=119.633+/- 0.008 kJ REF=JANAF {HF298=121.302
+/-0.002 kJ REF=ATcT A}
CL J 6/82CL 1. 0. 0. 0.G 200.000 6000.000 B 35.45270 1
2.94658358E+00-3.85985408E-04 1.36139388E-07-2.17032923E-11 1.28751025E-15 2
1.36970327E+04 3.11330136E+00 2.26062480E+00 1.54154399E-03-6.80283622E-07 3
-1.59972975E-09 1.15416636E-12 1.38552986E+04 6.57020799E+00 1.45891941E+04 4
24203-47-2
Cl+ Data from Moore NSRDS-NBS-34 (1970); NSRDS-NBS-35 (1971) HF298=1378.80
+/=0.002 REF=ATcT A 2005 {HF298=1378.80 kJ REF=B.McBride NASA TP-2002-211556}
CL+ g 1/98CL 1.E -1. 0. 0.G 298.150 6000.000 A 35.45215 1
3.12033844E+00-6.32311585E-04 2.46164611E-07-3.68195532E-11 1.95469830E-15 2
1.64913061E+05 2.51128639E+00 1.71851974E+00 6.59507696E-03-1.34793184E-05 3
1.14252139E-08-3.56016564E-12 1.65123262E+05 8.89991214E+00 1.65830578E+05 4
14337-00-9
Cl- Cp S and H calculated by B. McBride. HF298=-233.543+/-0.003 kJ REF=ATcT A
2005. {HF298=-233.958 kJ REF=Bonnie McBride}
CL- g 4/97CL 1.E 1. 0. 0.G 298.150 6000.000 C 35.45325 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.88339815E+04 4.20062933E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.88339815E+04 4.20062933E+00-2.80886065E+04 4
ClCu see under CuCl
7698-05-7
DCl DEUTEROCHLORIC ACID T0=0 STATWT=1 Be=5.444 WE=2144 WEXE=26.9 ALFAE=0.1121
T0=75160 STATWT=2 Be=5.1793 WE=2199 WEXE=26.9 ALFAE=0.1121
T0=76520 STATWT=1 Be=1.555 WE=684.6 WEXE=26.9 ALFAE=0.1121
T0=77525 STATWT=2 Be=4.9605 WE=2114.1 WEXE=26.9 ALFAE=0.1121
HF298=-93.345+/-0.21 kJ REF=JANAF Polynomial calculated from Gurvich's table
HF298=-93.547+/-0.21 kJ Max Lst Sq Error Cp @ 1300 K 0.3%
DCL tpis89D 1.CL 1. 0. 0.G 200.000 6000.000 A 37.46680 1
3.04100835E+00 1.41957997E-03-5.19510076E-07 8.99765574E-11-5.76689180E-15 2
-1.22258903E+04 5.44916833E+00 3.59726566E+00-7.80561084E-04 1.58078911E-06 3
3.35717381E-10-7.07923160E-13-1.23031807E+04 2.85029589E+00-1.12510542E+04 4
`
13770-22-4
DOCl SIGMA=1 STATWT=1 A0=11.052 B0=0.477 C0=0.456 NU=2666,911,723
REF=Jacox NIST Webbook HF298=-79.54+/-2.1 kJ HF0=-76.65 REF=McBride calc.
DOCL g 1/01D 1.O 1.CL 1. 0.G 200.000 6000.000 B 53.46620 1
4.65210175E+00 2.11641809E-03-7.66161729E-07 1.24270803E-10-7.46211103E-15 2
-1.11559090E+04 1.53475660E+00 3.07840297E+00 6.37793362E-03-3.60099079E-06 3
-1.14129825E-09 1.40511926E-12-1.07341490E+04 9.63009270E+00-9.56625057E+03 4
7790-89-8
ClF T0=0 STATWT=1 Be=0.51409 WE=784.49 WEXE=6.201 ALFAE=0.004329
T0=18721 STATWT=6 Be=0.37026 WE=312.74 WEXE=2.207 ALFAE=0.0139 REF=JANAF
Calculated from Gurvich's table HF298=-55.7 kJ REF=Gurvich 89 {HF298=-55.70+/-
0.06 kJ REF=ATcT C 2011; HF298=-50.292+/-0.42 kJ REF JANAF 77} Max Lst Sq
Error Cp @ 6000 K 0.75%
CLF tpis89CL 1.F 1. 0. 0.G 200.000 6000.000 B 54.45110 1
4.42820713E+00-5.04256592E-05 9.19227222E-08-6.90680565E-12-9.74550120E-16 2
-8.13476728E+03 7.25379414E-01 2.95477365E+00 3.91188404E-03-2.94759404E-06 3
-2.36869108E-10 7.79628290E-13-7.72794639E+03 8.34244938E+00-6.69925143E+03 4
7616-94-6
ClO3F Perchloryl Fluoride REF=JANAF 3/61 HF298=-5.688 kcal Max Lst Sq Error
Cp @ 2500 K 0.26%.
CLO3F L 5/95CL 1.O 3.F 1. 0.G 200.000 6000.000 B 102.44930 1
9.84020286E+00 3.25550966E-03-1.28321227E-06 2.19710639E-10-1.36348643E-14 2
-6.48553280E+03-2.47267180E+01 6.05661163E-01 3.52831180E-02-4.51135948E-05 3
2.82788050E-08-7.03541332E-12-4.26508565E+03 2.13532322E+01-2.86229640E+03 4
7790-91-2
ClF3 SIGMA=2 STATWT=1 IAIBIC=2700. NU=752,702,529,442,328(2) HF298=-164.6
+/-5. kJ REF=Gurvich 89 {HF298=-158.67+/-2.9 kJ REF=JANAF 65} Max Lst Sq
Error Cp @ 1200 K 0.21%
CLF3 tpis89CL 1.F 3. 0. 0.G 200.000 6000.000 B 92.44791 1
9.01548940E+00 1.03000725E-03-4.08507646E-07 7.03101618E-11-4.39718120E-15 2
-2.27763012E+04-1.83255638E+01 1.05549267E+00 3.85622232E-02-7.09619429E-05 3
6.10461258E-08-1.99989968E-11-2.13096347E+04 1.90780253E+01-1.97967168E+04 4
13637-63-3
ClF5 Chlorine Pentafluoride SIGMA=4 STATWT=1 IAIBIC=22000. Nu=732(2),712,
541,488,486,440(2),375,346,302(2) HF298=-238.+/-7. kJ REF=Gurvich 89
{HF298=-238.5 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 200 K 0.32%
CLF5 tpis89CL 1.F 5. 0. 0.G 200.000 6000.000 B 130.44472 1
1.41818273E+01 1.90545014E-03-7.56487306E-07 1.30290465E-10-8.15214278E-15 2
-3.33912442E+04-4.51432530E+01-1.94346054E+00 8.05256598E-02-1.52945598E-04 3
1.34790419E-07-4.49740917E-11-3.05182018E+04 3.00754104E+01-2.86246574E+04 4
7647-01-0
HCl HYDROCHLORIC ACID CALCULATED FROM ORIGINAL TABLES REF=Gurvich 1989
HF298=-92.31 kJ {HF298=-92.17+/-0.006 kJ REF=ATcT C} Max Lst Sq Error Cp @
6000 K 0.17%
HCL RUS 89H 1CL 1 0 0G 200.000 6000.000 B 36.46064 1
0.27575767E+01 0.14538737E-02-0.47964697E-06 0.77790943E-10-0.47957377E-14 2
-0.11913766E+05 0.65219722E+01 0.34637647E+01 0.47648423E-03-0.20030122E-05 3
0.33171437E-08-0.14495818E-11-0.12144352E+05 0.26642828E+01-0.11102278E+05 4
12258-94-5
HCl+ Hydrochloric acid ion STATWT=2 Be=9.9566 We=2673.69 WEXE=52.537
ALPHAE=0.32715 De=5.47E-04 T0=28626.5 Be=7.505 We=1606.4 WeXe=40.3
ALPHAE=0.331 De=6.43E-04 REF=Huber & Herzberg NIST Webbook 2009. HF298=1143.81
+/-0.005 kJ Thermal Electron Convention REF=ATcT A 2005 Max Lst Sq Error Cp
@ 6000. K 0.19%.
HCl+ T 1/09H 1.CL 1.E -1. 0.G 298.150 6000.000 B 36.46009 1
2.83307965E+00 1.47546775E-03-4.91681526E-07 7.60919509E-11-4.24777854E-15 2
1.36704567E+05 6.78326313E+00 3.59737715E+00-5.36939937E-04 5.16416434E-07 3
1.06619989E-09-7.54343491E-13 1.36512932E+05 2.86952972E+00 1.37567938E+05 4
7790-92-3
HOCl SIGMA=1 STATWT=1 IA=0.1405 IB=5.7707 IC=5.9111 NU=3581,1239,728
REF=Webbook Jacox B3LYP/6-31G* calc HF0=-73.2+/-0.6 kJ HF298=-76.149+/-0.6 kJ
W4 REF=Karton Parthiban & Martin JPC A 113,(2009),4802 {HF0=-72.8 kJ
REF=Gurvich 89; also ATcT C 2011; HF298=-75.73+/-1.2 kJ REF=Denis JPC A 110,
(2006),5877; HF298=-74.51+/-2.2 kJ REF=JANAF 79} Max Lst Sq Error Cp @ 400 K
0.25%
HOCL T 3/09H 1.O 1.CL 1. 0.G 200.000 6000.000 B 52.46004 1
4.35979332E+00 2.06875665E-03-6.79564101E-07 1.02967633E-10-5.88759646E-15 2
-1.06244625E+04 2.88327812E+00 3.55004874E+00 2.28242981E-03 5.36551581E-06 3
-9.86302633E-09 4.51109787E-12-1.03484797E+04 7.43333400E+00-9.15854332E+03 4
71606-47-8
HOCL+ Hypochlorous acid cation SIGMA=1 STATWT=2 IA=0.1357 IB=5.0591
IC=5.1948 Nu=3405,1286,892.5 REF=Burcat G3B3 HF298=996.91+/-3.13 kJ
6000 K 0.24%
HOCl+ Hypochloro T 1/12CL 1.H 1.O 1.E -1.G 298.150 6000.000 B 52.45949 1
4.15049457E+00 2.34393856E-03-7.98092775E-07 1.24144321E-10-7.23769439E-15 2
1.18473663E+05 4.45253726E+00 3.14821831E+00 4.31052654E-03-4.37446158E-07 3
-2.69312719E-09 1.48507548E-12 1.18778285E+05 9.79511728E+00 1.19900030E+05 4
13898-47-0
HClO2 HO-ClO SIGMA=1 STATWT=1 IA=2.3668 IB=10.9271 IC=13.0339 Ir=0.1388
ROSYM=1 V0=226. cm-1 Nu=3662,1200,949,597,409 HF298=5.0+/-0.4 kcal W4
REF=Karton Parthiban and Martin JPC A 113,(2009),4802 {HF298=6.885+/-2. kcal
HCLO2 Karton Par T01/09CL 1.O 2.H 1. 0.G 200.000 6000.000 B 68.45944 1
6.44417530E+00 2.47113543E-03-8.33394632E-07 1.28934711E-10-7.49336817E-15 2
3.10223508E+02-3.96719877E+00 3.19983598E+00 1.28377444E-02-1.18007694E-05 3
3.51853504E-09 4.48011435E-13 1.08854890E+03 1.23172388E+01 2.51608333E+03 4
7790-93-4
HClO3 HO-ClO2 Chloric Acid SIGMA=1 STATWT=1 IA=9.4805 IB=10.7404
IC=17.6956 Ir=0.1388 ROSYM=1 V(0)=266 Nu=3624,1194,1142,999,600,491,379,360
HF298=-2.6+/-0.3 kcal REF=Kraton Parthiban Martin JPC A 113,(2009),4802
{HF298=+3.303+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.24 %
HClO3 Karton Pa T12/08H 1.CL 1.O 3. 0.G 200.000 6000.000 B 84.45884 1
8.57194948E+00 3.37841114E-03-1.19113477E-06 1.90217189E-10-1.13119307E-14 2
-4.34301638E+03-1.45820943E+01 2.49639492E+00 2.44348552E-02-2.88076357E-05 3
1.61345042E-08-3.31998750E-12-2.91452016E+03 1.56505627E+01-1.30836333E+03 4
7601-90-3
HCLO4 PERCHLORIC ACID STATWT=1 SIGMA=2 IA=15.1292 IB=15.9531 IC=16.1633
Ir=0.1388 ROSYM=1 V0=226. cm-1 Nu=3744,1339,1270,1214,1058,725,583,576,557,
421,412 REF=Boese & Martin J. Mol. Struct 780-781,(2006),310 HF298=-0.1+/-1.
kcal REF=Karton, Martin JPC A 113,(2009),4802 {HF298=-0.6+/-1 REF=Martin
THEOCHEM 771,(2006),19; HF0=+10.8 kcal REF=Francisco G2 JPC 108,(1995),13422;
HF298=-1.5 kcal REF=Colussi & Gerla JPC 97,(1993),3775; HF298=+8.114+/-2. kcal
HCLO4 T12/08CL 1.O 4.H 1. 0.G 200.000 6000.000 B 100.45824 1
1.00860562E+01 4.83873591E-03-1.75132932E-06 2.84751940E-10-1.71497455E-14 2
-3.83038483E+03-2.40714171E+01 1.19173699E+00 3.30078118E-02-3.40699386E-05 3
1.51712585E-08-1.85980372E-12-1.60082966E+03 2.08570867E+01-5.03216666E+01 4
36658-55-6
ClH2+ Chloronium HClH+ SIGMA=2 STATWT=1 A=11.4429 B=8.7710 C=4.9652
ClH2+ Chloroniu T12/14CL 1.H 2.E -1. 0.G 298.150 6000.000 B 37.46803 1
2.90750066E+00 3.53958201E-03-1.24460331E-06 1.97747360E-10-1.16971485E-14 2
1.05391169E+05 7.29631986E+00 4.01512308E+00-1.08680401E-03 5.49213121E-06 3
-3.95458661E-09 9.22665897E-13 1.05202372E+05 2.05367452E+00 1.06392319E+05 4
7790-90-0
ICl Iodine Chloride SIGMA=1 STATWT=1 T0=0 Be=0.1141587 We=384.29 WEXE=1.501
De=4.03E-08 ALPHAE=5.354E-04 T0=13742. Be=0.084832 We=212.31 WEXE=2.39
De=5.4E-08 T0=17363. Be=0.0872 We=221.1 WeXe=9.62
De=10.E-08 Alphae=0.0017 REF=Huber & Herzberg Webbook 2009 HF298=17.39+/-0.01
kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 2600 K ***1.16% *** @ 400 K 0.17%
ClI Iodine Chlori T 3/09I 1.CL 1. 0. 0.G 200.000 6000.000 B 162.35717 1
3.26067976E+00 2.48650879E-03-1.58598978E-06 3.90264151E-10-2.52854284E-14 2
1.15190688E+03 1.07863769E+01 3.09301328E+00 7.43442779E-03-1.56126645E-05 3
1.48279719E-08-5.21657106E-12 9.50002262E+02 1.04952464E+01 2.09152434E+03 4
14545-72-3
ClNO3 Chloronitrate ClONO2 SIGMA=1 STATWT=1 IA=7.0008 IB=31.0940 IC-38.0948
Nu=1737,1293,809,780,563,434,273,711,torsion123.7 REF-Jacox Webbook, Nist 2007
HF298=5.351 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.35%
ClONO2 Chloronit T07/07CL 1.N 1.O 3. 0.G 200.000 6000.000 B 97.45764 1
9.81725824E+00 3.20559278E-03-1.24314903E-06 2.10917992E-10-1.30628215E-14 2
-8.41268887E+02-2.15517697E+01 2.31854376E+00 2.88933024E-02-3.63668367E-05 3
2.29846597E-08-5.85211203E-12 9.95861082E+02 1.59901642E+01 2.69271238E+03 4
14989-30-1
ClO T0=0 STATWT=2 T0=0 Be=0.62344 De=1.33E-6 WE=854 WEXE=5.5 WEYE=-0.002
ALFAE=0.0058 T0=318.5 Be=0.62344 De=1.33E-6 WE=854 WEXE=5.5 WEYE=-0.002
ALFAE=0.0058 T0=31650. Be=0.445 De=1.33E-6 WE=519 WEXE=7.22 WEYE=-0.011
ALFAE=0.006 T0=32169. Be=0.445 De=1.33E-6 WE=519 WEXE=7.22 WEYE=-0.011
ALFAE=0.006 STATWT=1 REF=Huber & Herzberg Webbook 2009 HF298=101.669+/-.04
kJ REF=ATcT A {HF298=101.7+/-0.03 kJ REF=ATcT C 2011; HF298=101.22+/-2.1
kJ REF=JANAF 92; HF298=101.62 kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 1200 K
0.08%
ClO T04/12CL 1.O 1. 0. 0.G 200.000 6000.000 A 51.45210 1
4.29004559E+00 3.02501396E-04-8.41631589E-08 1.43563929E-11-8.51618756E-16 2
1.08865753E+04 3.41741633E+00 3.10619969E+00 5.02117730E-03-7.54975392E-06 3
5.50561641E-09-1.56135088E-12 1.11388983E+04 9.16895840E+00 1.22316288E+04 4
10049-04-4
ClO2 Chlorine dioxide O=Cl-O* SIGMA=2 STATWT=2 IA=1.6006 IB=9.1485
IC=10.8095 REF=G3B3 NU=1107,948,451 REF=Jacox Webbook HF298=23.67+/-0.16
kcal REF=Karton Martin JPC A 113,(2009),4802 W4 {HF298=104.6+/-6.3 kJ REF=JANAF
92 HF298=27.437 kcal REF=Burcat G3B3; HF298=97.0 kJ exp?? from Webbook} Max
ClO2 OCLO HF T03/09CL 1.O 2. 0. 0.G 200.000 6000.000 B 67.45150 1
5.85461529E+00 1.17335288E-03-4.59511860E-07 7.84402168E-11-4.87788804E-15 2
9.89135616E+03-3.23627349E+00 3.26911630E+00 6.37173558E-03 4.93743200E-07 3
-7.70110927E-09 4.20853283E-12 1.06621173E+04 1.04885411E+01 1.19111385E+04 4
17376-09-9
CLOO RADICAL STATWT=2 IA=1.1428 IB=19.8344 IC=20.9773 NU=192,408,1443
REF=Webbook calc. data HF298=24.30+/-0.32 kcal REF=Karton Parthiban & Martin
JPC A 113,(2009),4802 {HF298=98.0 kJ REF=Webbook exp? in calc.; HF298=23.42
+/-0.96 kcal REF=JANAF 92} MAX LST SQ ERROR Cp @ 1200 K 0.23%
ClO2 CLOO* H T03/09CL 1.O 2. 0. 0.G 200.000 6000.000 B 67.45150 1
5.97558163E+00 1.02758249E-03-3.97454696E-07 6.73152652E-11-4.16387994E-15 2
1.02860487E+04-1.30328625E+00 4.26695251E+00 7.47998941E-03-1.15233228E-05 3
9.93421255E-09-3.48897086E-12 1.07073341E+04 7.19226870E+00 1.22281650E+04 4
13932-10-0
ClO3 Chlorate Radical SIGMA=1 STATWT=2 IA=IB=8.90 IC=16.850 Nu=971.6(2),
857,508.7,421.4(2) REF=G3B3 calc HF298=44.3+/-0.4 kcal REF=Karton, Martin JPC
A 113,(2009),4802 W4 {HF298=50.8+/-8. kcal REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.25%
ClO3 Chlorate T01/09CL 1.O 3. 0. 0.G 200.000 6000.000 B 83.45090 1
8.33256286E+00 1.72222118E-03-6.77798751E-07 1.16073876E-10-7.23410495E-15 2
1.93642082E+04-1.48899408E+01 1.54803545E+00 2.55914224E-02-3.27198688E-05 3
1.92529937E-08-4.18675776E-12 2.09464998E+04 1.87936555E+01 2.22924983E+04 4
14797-73-0
ClO4 Perchlorate radical SIGMA=4 STATWT=2 IA=14.5143 IB=15.7791 IC=17.1693
Nu=1183,1094,832,563.5,517,505,357.5,354,320 HF298=65.17+/-2. kcal REF=Burcat
ClO4 radical H T 3/13CL 1.O 4. 0. 0.G 200.000 6000.000 B 99.45030 1
1.07093235E+01 2.35880824E-03-9.26731433E-07 1.58536063E-10-9.87356065E-15 2
2.90376773E+04-2.79702875E+01 8.37075469E-01 4.20663544E-02-6.58495573E-05 3
5.04585923E-08-1.52224021E-11 3.11645858E+04 2.00150994E+01 3.27946301E+04 4
15605-41-1
TCl Tritium Chloride Calculated from table by Haar, Friedman, Beckett NBS Mono-
graph 20 1961. HF298=-23.285+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp
@ 4600 K 0.17%
TCl Tritium Chlor T 9/10T 1.CL 1. 0. 0.G 200.000 5000.000 B 38.46900 1
3.17991279E+00 1.46434514E-03-6.11590141E-07 1.17643951E-10-8.37241801E-15 2
-1.27610570E+04 4.98305523E+00 3.72461440E+00-2.23537406E-03 6.77870341E-06 3
-5.77188520E-09 1.64588078E-12-1.27777986E+04 2.77457534E+00-1.17174001E+04 4
7782-50-5
Cl2 REFERENCE ELEMENT REF=Gurvich 1989 V1 py.1 p.177 HF298=0.00 kcal Max Lst
Sq Error Cp @ 6000 **1.26%** (Cp @ 700 K 0.08%).
CL2 REF ELEMENT G 8/02CL 2. 0. 0. 0.G 200.000 6000.000 B 70.90600 1
4.74727507E+00-4.88581697E-04 2.68444865E-07-2.43476072E-11-1.03683156E-15 2
-1.51101862E+03-3.44538559E-01 2.73638114E+00 7.83525699E-03-1.45104963E-05 3
1.25730834E-08-4.13247143E-12-1.05880114E+03 9.44557148E+00 0.00000000E+00 4
12595-90-3
Cl2+ Chlorine cation SIGMA=2 STATWT=2 T0=0 We=645.61 WeXe=3.015 WeYe=0.007
Be=0.2695 ALPHAE=0.00164 De=1.8E-7 T0=645. We=644.77 WeXe=2.988 Be=0.2697
ALPHAE=0.0.00167 STATWT=2. REF=Huber & Herzberg 1976 HF298=1114.07+/-0.2 kJ
REF=Ruscic ATcT C 2013 Max Lst Sq Error Cp @ 1300 K 0.06%
CL2+ cation T 3/15CL 2.E -1. 0. 0.G 298.150 6000.000 B 70.90485 1
4.79895148E+00-2.42157394E-04 1.05248793E-07-1.73587252E-11 1.05355663E-15 2
1.32544682E+05 1.55507489E-01 1.96538075E+00 1.49059465E-02-2.98395583E-05 3
2.60023297E-08-8.38836101E-12 1.32958764E+05 1.29775444E+01 1.33991059E+05 4
12595-89-0
Cl2- Chloride anion SIGMA=2 STATWT=2 T0=0 We=198.77 Be=1.289 REF=Burcat
G3B3 HF298=-235.88+/-1.8 kJ REF=Ruscic ATcT C 2013 {HF298=-233.2+/-8 kJ
CL2- anion HF2 T 3/15CL 2.E 1. 0. 0.G 298.150 6000.000 E 70.90595 1
4.47601666E+00 3.88509309E-04-1.03456608E-08 1.79836097E-12-1.13253646E-16 2
-2.97290179E+04 1.11466489E+00 4.14817926E+00 2.01180529E-03-3.12050051E-06 3
2.68492694E-09-8.68545563E-13-2.96732059E+04 2.63379875E+00-2.83696814E+04 4
7791-21-1
Cl2O ClOCl SIGMA=2 STATWT=1 IA=2.0224 IB=23.0829 IC=25.1033 NU=686,640,300
HF298=78.743+/-0.67 kJ REF=Karton, Martin et al JPC A 113,(2009),4802 W4
{HF298=87.86+/-6.7 kJ REF=JANAF65; HF298=78.24+/-6. kJ REF=Ruhl et al Int. J
Mass Spectrom. 185,(1999),545 exper; HF298=83.596+/-8. kJ REF=Burcat G3B3}
CL2O T 7/09CL 2.O 1. 0. 0.G 200.000 6000.000 B 86.90480 1
6.46240197E+00 5.61884201E-04-2.22714655E-07 3.83169690E-11-2.39565689E-15 2
7.38139210E+03-5.08724437E+00 2.51987138E+00 1.81635131E-02-3.15603254E-05 3
2.58329935E-08-8.11855976E-12 8.14354216E+03 1.36447841E+01 9.47053765E+03 4
86825-56-1
Cl2O CLCLO SIGMA=1 STATWT=1 IA=2.682 IB=22.7962 IC=25.4782 NU=962,374,240
REF=Jacox Webbook 2012 HF298=33.624+/-2 kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1200 K 0.14%
CLCLO T 4/12CL 2.O 1. 0. 0.G 200.000 6000.000 B 86.90480 1
6.41518336E+00 6.04056865E-04-2.37739093E-07 4.07146695E-11-2.53755181E-15 2
1.48575893E+04-3.52622812E+00 3.70993293E+00 1.15803074E-02-1.83229590E-05 3
1.41403615E-08-4.28796450E-12 1.54352948E+04 9.59881374E+00 1.69201572E+04 4
12292-23-8
Cl2O2 (Cl-O-O-Cl) SIGMA=2 IA=5.538 IB=35.2672 IC=38.6944 IR=2.26835 ROSYM=2
POTENTIAL BARRIER V(3)=2581. cm-1 REF= BAC/MP4 CALCULATIONS BY MELIUS (private
communication). NU=752,650,648,437,328 HF298=31.49+/-0.3 kcal REF=Karton
Parthiban Martin JPC A 113,(2009),4802 {HF298=33.216 kcal REF=Lee, Rohlfing &
Rice J. Chem Phys.97 (1992), 6593.} Max Lst Sq Error Cp @ 1200 K 0.30%
Cl2O2 T 3/13CL 2.O 2. 0. 0.G 200.000 6000.000 B 102.90420 1
9.70950341E+00 3.21980719E-04-2.30375489E-07 4.72155209E-11-3.24298745E-15 2
1.25818946E+04-2.06631454E+01 1.86343654E+00 3.32857775E-02-5.72757353E-05 3
4.69281513E-08-1.49565489E-11 1.42316102E+04 1.72057955E+01 1.58462928E+04 4
12015-53-1
CL2O7 Dichlorine Heptoxide STATWT=1 SIGMA=2 IA=30.055 IB=93.9786 IC=94.4032
[Ir=15.61377 ROSYM=3 V0=450 cm-1]x2 Nu=1324,1315,1301,1292(2),1076,1039,715,
642,592,578,571,562,512,508,429,291,282,270,144.9 REF=Boese & Martin J. Molec
Sruct 780-781,(2006),310 HF298=65.9+/-2 kcal REF=Martin THEOCHEM 771,(2006),19
{HF298=61.5 kcal REF=Sicre & Cobos THEOCHEM 620,(2003),215} Max Lst Sq Error
Cp @ 1300. K 0.41%.
CL2O7 T03/07CL 2.O 7. 0. 0.G 200.000 6000.000 B 182.90120 1
1.82709996E+01 6.85739357E-03-2.67750595E-06 4.56221848E-10-2.83362282E-14 2
2.62770784E+04-6.05019322E+01 5.98922967E-01 6.50912147E-02-7.74375392E-05 3
4.48964011E-08-1.02702267E-11 3.06905888E+04 2.84657234E+01 3.31619783E+04 4
Cl3Cu3 see under Cu3Cl3
7440-47-3
Cr REFERENCE ELEMENT REF=JANAF 73 HF298=0.0 kJ Max Lst Sq Error Cp @ 900 K
0.09%
Cr(cr)REF ELEMENT J 6/73CR 1. 0. 0. 0.S 200.000 311.500 B 51.99610 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.84818033E+00-1.16274775E-01 8.12362052E-04 3
-2.30805255E-06 2.35326412E-09-8.98009893E+02-2.75730375E+01 0.00000000E+00 4
Cr(cr)REF ELEMENT j 6/73CR 1. 0. 0. 0.S 311.500 2130.000 B 51.99610 1
4.59782684E+00-4.81791258E-03 5.84129875E-06-2.07036898E-09 2.82102346E-13 2
-1.31489682E+03-2.24454773E+01 1.82863496E+00 4.19562088E-03-2.82734650E-06 3
-9.15994974E-10 1.55203201E-12-7.05502688E+02-8.69806210E+00 0.00000000E+00 4
Cr(L) REF ELEMENT j 6/73CR 1. 0. 0. 0.L 2130.000 6000.000 B 51.99610 1
4.73028477E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
5.75359212E+02-2.45318309E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-47-3
Cr Gaseous Atomic levels from NIST 97 HF298=397.48 +/- 4.2 kJ REF=JANAF 79
Transition from Liquid to Gas at 2952 K Max Lst Sq Error Cp @ 1600 K ***2.0%***
Cr g 7/97CR 1. 0. 0. 0.G 200.000 6000.000 B 51.99610 1
2.92666560E+00-1.15686880E-03 9.15715739E-07-1.94664197E-10 1.50118710E-14 2
4.69529384E+04 4.53441621E+00 2.50263130E+00-2.83283701E-05 1.06886461E-07 3
-1.66193236E-10 9.08640563E-14 4.70600240E+04 6.71096221E+00 4.78055833E+04 4
14067-03-9
Cr+ cation calculated from Gurvich's Thermel table 1992 HF298=252.44 kcal
{HF298=1049.4 kJ REF=Lias et al JPCRD 17 1988 Supl 1} Max Lst Sq Error Cp @
2500 K 0.76%.
Cr+ cation T 5/16CR 1.E -1. 0. 0.G 298.150 6000.000 B 51.99555 1
2.57165827E+00 1.47110338E-05-1.85204063E-07 1.09521119E-10-1.06993575E-14 2
1.26244115E+05 6.11558496E+00 2.49999907E+00-4.39700216E-07 2.02544212E-09 3
-2.95669190E-12 1.35888799E-15 1.26286647E+05 6.56660324E+00 1.27032015E+05 4
49681-65-4
CrCl CromiumMonochloride SIGMA=1 From Cp Polynomials HF298=129.9+/-2.7 kJ
REF=Ebbinghaus C&F 101,(1995),311-338 Max Lst Sq Error Cp @ 300 K 0.53%
CrCl A12/04CR 1.CL 1. 0. 0.G 298.150 3000.000 B 87.44880 1
3.79103889E+00 1.57356548E-03-1.30343311E-06 4.48647981E-10-4.78012226E-14 2
1.44632306E+04 8.08526764E+00 2.83722437E+00 8.08793500E-03-1.59515226E-05 3
1.42928143E-08-4.80443309E-12 1.45328417E+04 1.20580960E+01 1.56232899E+04 4
14986-25-5
CrClO Chromium Oxychloride SIGMA=1 From Cp Polynomials HF298=-117.9+/-9.6 kJ
12715-99-0
CrClO2 Chromium chloro dioxide SIGMA=2 From Cp Polynomials HF298=-310.3+/-21.6
kJ
10049-05-5
CrCl2 Chromium Dichloride SIGMA=2 STATWT=1 IA=0.3 IB=18.6 IC=18.9 estim
Nu=458.5,325,110.5 HF298=-117.6+/-1.7 kJ REF=Ebbinghaus C&F 101,(1995),311
Max Lst Sq Error Cp@ 400 K 0.22%.
CrCl2 T 5/16CR 1.CL 2. 0. 0.G 200.000 6000.000 D 122.90150 1
6.79168303E+00 2.20186451E-04-8.78586062E-08 1.51823765E-11-9.52129525E-16 2
-1.62281471E+04-5.73481712E+00 4.01280425E+00 1.55021817E-02-3.25776794E-05 3
3.08088335E-08-1.08078989E-11-1.57973491E+04 6.86109890E+00-1.41439484E+04 4
137867-01-7
CrCl2O Chromium Oxy Dichloride SIGMA=2
14977-61-8
CrCl2O2 SIGMA=2 From Cp Polynomials to 3000 K Extrapolated using Wilhoit.
HF298=-519.2+/-4.2 kJ REF=Ebbinghaus C&F 101,(1995),311-338 Max Lst Sq Error
Cp @ 3000 K 0.96%
CrCl2O2 A12/04CR 1.CL 2.O 2. 0.G 298.150 5000.000 B 154.90030 1
1.21316101E+01 3.37565144E-04 1.18813367E-07-4.97213791E-11 4.50941256E-15 2
-6.64688829E+04-3.05150563E+01 3.71590088E+00 3.55707786E-02-6.10226580E-05 3
5.06112478E-08-1.63324927E-11-6.46871319E+04 1.01533862E+01-6.24450509E+04 4
10025-73-7
CrCl3(S) Cromium Trichloride Crystal from Brin's tables 1989 HF298=556.472 kJ
Max Lst Sq Error Cp @ 500. K 0.12%.
CrCl3(S) T 5/16CR 1.CL 3. 0. 0.S 298.150 1200.000 C 158.35420 1
1.10460577E+01 2.82823992E-03-4.31967865E-07 0.00000000E+00 0.00000000E+00 2
-7.04180734E+04-4.91728711E+01 5.18283419E+00 3.35867922E-02-6.09687199E-05 3
5.27999976E-08-1.71585743E-11-6.95234932E+04-2.24716899E+01-6.69278166E+04 4
10025-73-7
CrCl3 Chromium Trichloride SIGMA=6 STATWT=1 [IA=39.011 IB=41.381 IC=78.565
HF298=-283.0+/-6.1 kJ
estim] Nu=360,497(2),135,110.5(2) HF298=-283.0+/-6.1 kJ REF=Ebbinghaus C&F
101,(1995),311-338 Max Lst Sq Error Cp @ 400 K 0.24%.
CrCl3 trigonal T 5/16CR 1.CL 3. 0. 0.G 200.000 6000.000 D 158.35420 1
9.58948973E+00 4.33066807E-04-1.72607621E-07 2.98051356E-11-1.86820102E-15 2
-3.70156733E+04-1.57481601E+01 4.61953849E+00 2.70023668E-02-5.54896933E-05 3
5.16878850E-08-1.79422112E-11-3.62177948E+04 6.93801541E+00-3.40368825E+04 4
15776-04-2
CrCl3O SIGMA=3
15597-88-3
CrCl4 Tetrahedral SIGMA=12 STATWT=1 [IA=IB=IC-64.9115 estim] Nu=486(3),373,
126(3),116(2) HF298=-396.5+/-13.8 kJ REF=Ebbinghaus C&F 101,(1995),311-338
{HF298=-426.768 kJ REF=Barin 1989} Max Lst Sq Error Cp @ 400 K 0.27%.
CrCl4 tetrahedr T 5/16CR 1.CL 4. 0. 0.G 200.000 6000.000 D 193.80690 1
1.24294813E+01 6.02025396E-04-2.39986381E-07 4.14440272E-11-2.59791503E-15 2
-5.15593917E+04-2.87325747E+01 5.42812725E+00 3.81851800E-02-7.87307626E-05 3
7.35037947E-08-2.55559729E-11-5.04409355E+04 3.19419283E+00-4.76877170E+04 4
23412-38-6
CrCl5 trigonalbipyramidal SIGMA=6 IAIBIC=540000. estim Nu=473,413(2),390,
313,135,163(2),122(2),110(2) HF298=-389.6 kJ REF=Ebbinghaus C&F 101,(1995),311
CrCl5 trigonalB T 5/16CR 1.CL 5. 0. 0.G 200.000 6000.000 D 229.25960 1
1.53924955E+01 6.42650045E-04-2.56551197E-07 4.43472628E-11-2.78174607E-15 2
-5.16164718E+04-4.08349020E+01 6.88764039E+00 4.81215301E-02-1.02311724E-04 3
9.75226121E-08-3.43998984E-11-5.03228085E+04-2.43021332E+00-4.68578425E+04 4
14986-48-2
CrCl6 Chromium Hexachloride From Cp polynomials SIGMA=24 HF298=-345.3+50.?? kJ
REF=Ebbinghaus C&F 101,(1995),311-338 Max Lst Sq Error Cp @ 400 K 0.07%
CrCl6 HF298=-34 A12/04CR 1.CL 6. 0. 0.G 298.150 5000.000 B 264.71230 1
1.83289973E+01 7.77466644E-04-3.48058994E-07 6.85592495E-11-4.95622794E-15 2
-4.72003352E+04-5.51750147E+01 1.11743747E+01 3.57825048E-02-6.69030889E-05 3
5.72907814E-08-1.85225640E-11-4.59652557E+04-2.19248279E+01-4.15298075E+04 4
148020-59-1
Cr(OH)6 SIGMA=3 STATWT=1 IA=38.0827 IB=IC=39.3454 Nu=3784(3),3749,3744(2),
1005,940(2),885.7(2),846,702.6(2),700,689,624,579,577(2),529.6(2),479(2),420,
268(2),286(2),276.5,172.5(2),169 HF298=-243.+/-8. kcal REF=Allendorf's DB
Sandia. HF estimated. Max Lst Sq Error Cp @ 6000 K 0.16%.
Cr(OH)6 Allendo T10/11CR 1.O 6.H 6. 0.G 200.000 6000.000 B 154.04014 1
2.18314690E+01 1.14363580E-02-3.65220655E-06 5.42192789E-10-3.05422348E-14 2
-1.30024676E+05-8.52017217E+01-5.65717641E+00 1.36404179E-01-2.22736146E-04 3
1.74482496E-07-5.23660819E-11-1.25009929E+05 4.43610461E+01-1.22281650E+05 4
24094-93-7
CrN(s) Chromium Nitride CONDENSED HF298(S)=-117.15 +/- 8.4 kJ REF=JANAF 73
First polynomial 298.15 K to 400 K and 200 K to 298.15 K. Second polynomial
1000 K to 2500 K and 400 K to 1000 K Max Lst Sq Error Cp @ 800 K 0.30%
CrN(S) j12/73CR 1.N 1. 0. 0.S 200.000 400.000 B 66.00284 1
3.80483743E+01-1.82504310E-01 2.55371386E-04 0.00000000E+00 0.00000000E+00 2
-1.95785579E+04-1.69185486E+02-1.31406309E+00 2.56569305E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.48386449E+04 4.37295265E+00-1.40900666E+04 4
CrN(S) j12/73CR 1.N 1. 0. 0.S 400.000 2500.000 B 66.00284 1
5.49356602E+00 1.19267117E-03-4.92614597E-07 2.38521254E-10-3.94331482E-14 2
-1.57954068E+04-2.71490146E+01 5.49356602E+00 1.19267117E-03-4.92614597E-07 3
2.38521254E-10-3.94331482E-14-1.57954068E+04-2.71490146E+01-1.40900666E+04 4
24094-93-7
CrN Chromium Nitride T0=0.0 WE=[1000] WEXE=[5.] BE=[0.56115] ALFAE=[0.00375]
RE=[1.65] STATWT=4 T0=[15000] STATWT=8 T0=[20000] STATWT=4 REF=JANAF
HF298=505. +/- 20.9 kJ Max Lst Sq Error Cp @ 6000 K 0.30%
CrN j12/73CR 1.N 1. 0. 0.G 200.000 6000.000 C 66.00284 1
3.96861298E+00 6.57441853E-04-3.17629057E-07 7.54136242E-11-5.64394083E-15 2
5.94347858E+04 4.71930046E+00 3.39162331E+00-4.32073672E-04 7.75748504E-06 3
-1.09365490E-08 4.59770982E-12 5.96971485E+04 8.27677814E+00 6.07382516E+04 4
12018-00-7
CrO Chromium Oxide T0=0 WE=898.8 WEXE=6.50 Be=0.5286 ALPHAE=0.0050 RE=1.627
STATWT=10 T0=16584.5 STATWT=10 HF298=188.28 +/- 41.8 kJ REF=JANAF 73
CrO T03/10CR 1.O 1. 0. 0.G 200.000 6000.000 B 67.99550 1
4.07130283E+00 5.23483276E-04-2.14950405E-07 4.36922733E-11-2.98471407E-15 2
2.13221218E+04 5.23008749E+00 3.18818552E+00 1.46295134E-03 3.31396124E-06 3
-6.66293734E-09 3.11838250E-12 2.16115851E+04 1.00817232E+01 2.26447500E+04 4
12018-01-8
CrO2 SIGMA=2 STATWT=3 IAIBIC=300. E-117 NU=911,530,968 T0=6000. SIGMA=2
STATWT=1 T0=10000 SIGMA=2 STATWT=3 T0=10000. SIGMA=2 STATWT=1 T0=15000.
SIGMA=2 STATWT=3 [T0=20000. SIGMA=2 STATWT=3]x2 T0=25000 SIGMA=2 STATWT=3
HF0=-106.+/-15 kJ REF=Gurvich 1982 {HF298=-75.312 +/- 41.8 kJ REF=JANAF 73}
CrO2 tpis82CR 1.O 2. 0. 0.G 200.000 6000.000 B 83.99490 1
6.19597075E+00 5.81603984E-04-1.16479377E-07 2.57339088E-11-2.27999405E-15 2
-1.51243842E+04-4.13023820E+00 2.84226790E+00 8.90603989E-03-4.06648007E-06 3
-4.31766010E-09 3.32038165E-12-1.41949162E+04 1.33040174E+01-1.29945403E+04 4
1333-82-0
CrO3 SIGMA=6 STATWT=1 IAIBIC=2000. Nu=800,400,980(2),350(2). T0=25000.
SIGMA=6 STATWT=3 T0=35000 SIGMA=6 STATWT=3 HF298=-322.037 kJ REF=Gurvich 82
Max Lst. Sq. Error Cp @ 1200 K 0.22%
CrO3 tpis82CR 1.O 3. 0. 0.G 200.000 6000.000 C 99.99430 1
8.44460855E+00 1.62816129E-03-6.48671418E-07 1.10938902E-10-6.59269228E-15 2
-4.16478797E+04-1.69526196E+01 2.23359984E+00 2.41280717E-02-3.23842263E-05 3
2.06087562E-08-5.05775686E-12-4.02225294E+04 1.37495609E+01-3.87319379E+04 4
37276-79-2
CrO3- anion SIGMA=6 STATWT=2 IAIBIC=2000. Nu=[300(2),400,800,900(2)]
T0=10000. SIGMA=6 STATWT=2 T0=25000 SIGMA=6 STATWT=2 HF298=-738.9+/-2.8 kJ
REF=Gustev et al JCP 115,(2001),7935 {HF0=-623.+/-34 kJ REF=Gurvich 82} Max
CrO3- T07/09CR 1.O 3.E 1. 0.G 298.150 6000.000 D 99.99485 1
8.82760103E+00 1.04773623E-03-3.53317737E-07 6.29373131E-11-4.25023723E-15 2
-9.18830914E+04-1.80062987E+01 2.11787470E+00 2.68534813E-02-4.01995713E-05 3
2.90198548E-08-8.21093291E-12-9.03920459E+04 1.48595952E+01-8.88687367E+04 4
12184-82-6
Cr2 calculated from Gurvich's Thermel Tables 1992 HF298=611.287 kJ Max Lst Sq
Error Cp @ 1200 K ***1.88%***
Cr2 gas T 5/16CR 2. 0. 0. 0.G 298.150 6000.000 B 103.99220 1
2.12535563E+00 3.05217798E-03-3.11225275E-07-3.09574359E-11 3.55582102E-15 2
7.31526943E+04 1.54273160E+01 3.09962686E+00 6.40678812E-03-1.15857426E-05 3
9.44263392E-09-2.52439956E-12 7.23964837E+04 8.45406236E+00 7.35205081E+04 4
12053-27-9
Cr2N Chromium Nitride Crystal HF298(S)=-125.52 +/- 12.6 kJ REF=JANAF 73
Max Lst Sq Error Cp @ 400 & 1900 K 0.14%
Cr2N(S) T 5/14CR 2.N 1. 0. 0.S 298.150 2500.000 B 117.99894 1
8.09841850E+00 1.85336110E-03 1.42273060E-06-5.58963900E-10 6.93071100E-14 2
-1.76848010E+04-3.91474720E+01 2.03033880E+00 3.40064410E-02-6.15249460E-05 3
5.31425480E-08-1.67695210E-11-1.67683130E+04-1.16006980E+01-1.50965000E+04 4
1308-38-9
Cr2O3 Chromium Oxide CONDENSED HF298(s)=-1140.6+/-1.7 kJ REF=Gurvich 82
{HF298(S)=-1134.70 +/- 8.4 kJ REF=JANAF 73} Max Lst Sq Error Cp @ 300 K 0.11%
Cr2O3(I') T 8/13CR 2.O 3. 0. 0.S 200.000 306.000 B 151.99040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.12388961E+02 1.43857115E+00-5.70032617E-03 3
7.72132456E-06 0.00000000E+00-1.32506737E+05 4.06337537E+02-1.37181866E+05 4
Cr2O3(I) T 8/13CR 2.O 3. 0. 0.S 306.000 310.000 B 151.99040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.42335202E+02-4.15155187E-01 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.61183092E+05-6.77490114E+02-1.37181866E+05 4
Cr2O3(I) T 8/13CR 2.O 3. 0. 0.S 310.000 335.000 B 151.99040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.48866021E+01-3.62882525E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.42978582E+05-1.21186480E+02-1.37181866E+05 4
Cr2O3(I) T 8/13CR 2.O 3. 0. 0.S 335.000 2705.000 B 151.99040 1
1.42494815E+01 1.43994827E-03-8.54172839E-07 5.45371337E-10-6.06440745E-14 2
-1.41764824E+05-7.24980342E+01-1.53871431E-01 7.15103158E-02-1.31758243E-04 3
1.10482625E-07-3.47608425E-11-1.39306238E+05-5.59223140E+00-1.37181866E+05 4
Cr2O3(L) tpis82CR 2.O 3. 0. 0.L 2705.000 6000.000 B 151.99040 1
2.04461838E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.38314008E+05-1.12360356E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.37181866E+05 4
12068-77-8
Cr2FeO4 Dichromium Ferrum Tetraoxide. Data taken from I.Barin 1989.
HF298(S)=-1458.124 kJ
Cr2FeO4 B /89CR 2.FE 1.O 4. 0.S 298.150 2123.000 C 223.83480 1
1.55564505E+01 1.09205438E-02-6.78459948E-06 2.55612113E-09-3.64830765E-13 2
-1.80620170E+05-7.50507389E+01-1.86852265E+00 1.04789892E-01-1.95035400E-04 3
1.68861646E-07-5.48639301E-11-1.78056165E+05 3.76236322E+00-1.75371008E+05 4
12012-35-0
Cr3C2 3-Chromium 2-Carbide Solid. Data taken from I.Barin 1989
HF298(S)=-85.354 kJ
Cr3C2(S) B /89C 2.CR 3. 0. 0.S 298.150 2168.000 C 180.01030 1
1.43803845E+01 2.40334724E-03 9.15436967E-07-2.48561026E-10 2.79849340E-14 2
-1.50902114E+04-7.34861883E+01-1.68140483E+00 7.44936012E-02-1.22150468E-04 3
9.39505934E-08-2.71337291E-11-1.21690265E+04 2.29813080E+00-1.02656681E+04 4
12075-40-0
Cr7C3 7-Chromium 3-Carbide Solid. Data taken from I. Barin 1989.
CHF298(S)=-160.666 kJ.
Cr7C3(S) B /89C 3.CR 7. 0. 0.S 298.150 2053.000 C 400.00570 1
2.69325544E+01 8.13786676E-03 1.71106267E-07 2.14298486E-10-5.73918629E-14 2
-2.81724038E+04-1.32914128E+02 1.26480339E+00 1.35085980E-01-2.36886549E-04 3
1.97374948E-07-6.14407486E-11-2.39729821E+04-1.44012483E+01-1.93235681E+04 4
12105-81-6
Cr23C6 23-Chromium 6-Carbide Solid. Data taken from I. Barin 1989.
HF298(S)=-328.444 kJ.
C6Cr23 B /89C 6.CR23. 0. 0.S 298.150 1793.000 C1267.97630 1
9.01158896E+01-3.96673567E-03 2.71679400E-05-9.85562288E-09 1.44623799E-12 2
-6.83766452E+04-4.44799405E+02 1.38920966E+01 3.31573484E-01-5.26586194E-04 3
3.94794929E-07-1.08766607E-10-5.44583198E+04-8.42575556E+01-3.95025083E+04 4
7440-50-8
Cu SOLID REFERENCE ELEMENT Calculated by B. McBride from CODATA values HF298=0.
Cu(cr) coda89CU 1. 0. 0. 0.C 200.000 1358.000 B 63.54600 1
3.42012480E+00-1.61213570E-03 3.05161425E-06-2.11171530E-09 6.99876805E-13 2
-9.90303972E+02-1.51934072E+01 1.76672074E+00 7.34699433E-03-1.54712960E-05 3
1.50539592E-08-5.24861336E-12-7.43882087E+02-7.70454044E+00 0.00000000E+00 4
Cu(L) coda89CU 1. 0. 0. 0.C 1358.000 6000.000 B 63.54600 1
3.94491076E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.10634662E+02-1.83585675E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-50-8
Cu Cuprum Atomic levels from Sugar JPCRD 19,(1990),527 HF298=337.4+/-1.2 kJ
REF=Cox CODATA 84 Max Lst Sq Error Cp @ 1400 K ***1.75%***
Cu g12/97CU 1. 0. 0. 0.G 200.000 6000.000 B 63.54600 1
3.21581148E+00-1.27011655E-03 6.40926373E-07-9.03228017E-11 3.78141567E-15 2
3.95617212E+04 1.80327202E+00 2.50006743E+00-7.00563750E-07 2.53851845E-09 3
-3.75152993E-12 1.92606530E-15 3.98342815E+04 5.76884148E+00 4.05796613E+04 4
7758-89-6
CuCl CoperChloride T0=0 SIGMA=1 STATWT=1 We=414.9 WeXe=1.577 Be=0.1761
ALPHAE=0.001 HF298=21.77+/-0.4 kcal REF=JANAF 66 Max Lst Sq Error Cp @ 400 K
0.16%.
CuCL j 3/66CU 1.CL 1. 0. 0.G 200.000 6000.000 B 98.99870 1
4.39187664E+00 1.70539600E-04-4.55749462E-08 7.87450593E-12-4.93787734E-16 2
9.61238459E+03 3.39129931E+00 2.98837679E+00 7.80808688E-03-1.61528976E-05 3
1.51846805E-08-5.30402465E-12 9.83272299E+03 9.76939419E+00 1.09555464E+04 4
7447-39-4
CuCl2 (s,liq) Copper dichloride From table of Pankratz Bur. Mines Bul. 674,1984,
185 HF298(s)=-52.1 kcal {HF298(s)=-205.85 kJ REF=JANAF 66} Max Lst Sq Error
Cp @ 400 K 0.004%.
CuCL2(cr) g10/00CU 1.CL 2. 0. 0.S 298.150 675.000 D 134.45140 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.45486783E+00 4.12270863E-02-9.63409162E-05 3
1.06273188E-07-4.49267809E-11-2.81195637E+04-9.84869910E+00-2.62175883E+04 4
CuCL2(L) g10/00CU 1.CL 2. 0. 0.L 675.000 6000.000 D 134.45140 1
9.91336832E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.92970712E+04-4.38690499E+01 9.91336832E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.92970712E+04-4.38690499E+01-2.62175883E+04 4
13478-41-6
CuF CoperFluoride T0=0 STATWT=1 We=622.65 WeXe=3.950 Be=0.3786 ALPHAE=.0032
T0=17546.8 STATWT=2 T0=19738.5 STATWT=1 T0=20258.8 STATWT=2 HF298=-3+/-4.
kcal REF=JANAF 77 {HF298=-6.65 kJ REF=IVTANTHERMO MSU 2013} Max Lst Sq Error
Cp @ 6000 K 0.09%
CuF j12/77CU 1.F 1. 0. 0.G 200.000 6000.000 B 82.54440 1
4.12790195E+00 6.20361976E-04-3.27426270E-07 7.90782672E-11-5.64502213E-15 2
-2.80178741E+03 3.45841547E+00 2.73885356E+00 7.04159015E-03-1.18166599E-05 3
9.41509122E-09-2.88460413E-12-2.55181998E+03 9.98474594E+00-1.50940945E+03 4
7789-19-7
CuF2 CoperDiFluoride T0=0 SIGMA=2 STATWT=2 IA=0.1990 IB=18.3484 IC=18.5474
Nu=625,185,782 T0=9000. STATWT=4 T0=18000. STATWT=4. HF298=-63.8+/-3. kcal
REF=JANAF 77 Max Lst Sq Error Cp @ 1300 K 0.28%.
CuF2 j12/77CU 1.F 2. 0. 0.G 200.000 6000.000 B 101.54281 1
6.92243040E+00-3.73189426E-04 3.40407788E-07-6.14456836E-11 3.34536699E-15 2
-3.43595146E+04-7.69702013E+00 3.23241240E+00 1.33965028E-02-2.03673317E-05 3
1.46217196E-08-4.05175465E-12-3.35115342E+04 1.04962853E+01-3.21053195E+04 4
1317-38-0
CuO Coper Oxide T0=0 STATWT=2 We=640.14 WeXe=4.43 Be=0.44454 ALPHAE=.0046
T0=277.0 STATWT=2 T0=15531.9 STATWT=2 T0=16492.4 STATWT=2 T0=18811.4
STATWT=4 T0=21103.7 STATWT=4 T0=21222. STATWT=4 T0=21594.0 STATWT=2
T0=23898.0 STATWT=4 HF298=73.2+/-10. kcal REF=JANAF 77 Max Lst Sq Error Cp
@ 700 K 0.063%
CuO j12/77CU 1.O 1. 0. 0.G 200.000 6000.000 B 79.54540 1
4.26007100E+00 4.68404142E-04-2.52868691E-07 6.38632571E-11-4.56069822E-15 2
3.55400747E+04 3.79709758E+00 3.56937418E+00 4.24735339E-03-8.02844980E-06 3
7.16722008E-09-2.42058884E-12 3.56405237E+04 6.91332494E+00 3.68356043E+04 4
12190-70-4
Cu2 T0=0 SIGMA=2 STATWT=1 We=265.34 WeXe=1.015 Be=0.10776 ALPHAE=.000608
T0=20433. STATWT=1 T0=21758. STATWT=1 HF298=485.34+/-12.6 kJ REF=JANAF 66
Cu2 j 9/66CU 2. 0. 0. 0.G 200.000 6000.000 B 127.09200 1
4.40084270E+00 2.40899411E-04-8.72978655E-08 1.96625460E-11-1.24068304E-15 2
5.70468641E+04 3.91801673E+00 3.62098331E+00 5.00649866E-03-1.08445075E-05 3
1.05825775E-08-3.79268578E-12 5.71472208E+04 7.34498978E+00 5.83726521E+04 4
11093-65-5
Cu3Cl3 cyclo Trichlorocoper SIGMA=6 STATWT=1 IA=IB=100.4872 IC=200.9745
Nu=100,150,250,200,350(2),300(2),60(2),80(2) HF298=-61.8+/-.5 kcal REF=JANAF66
Cu3CL3 j 3/66CU 3.CL 3. 0. 0.G 200.000 6000.000 D 296.99610 1
1.56025922E+01 4.21603640E-04-1.68584713E-07 2.91733543E-11-1.83131826E-15 2
-3.58543593E+04-3.75773668E+01 9.17222901E+00 3.77321281E-02-8.25458796E-05 3
8.01578732E-08-2.86333975E-11-3.49260218E+04-8.83154349E+00-3.10986456E+04 4
16873-17-9
D DEUTERIUM HF298=221.720+/-0.004 kJ REF=JANAF {HF298=221.717+/-2.4E-5
REF=ATcT A}.
D J 3/82D 1. 0. 0. 0.G 200.000 6000.000 A 2.01410 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
2.59212596E+04 5.91714338E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 2.59212596E+04 5.91714338E-01 2.66666346E+04 4
14464-47-2
D+ DEUTERIUM ION HF298=1540.324 kJ HF0=1532.214 kJ REF=Moore 1972 and Gordon
1999. {HF298=1540.321+/-2.7E-5 kJ REF=ATcT A} Max Lst Sq Error N/A
D+ g 9/96D 1.E -1. 0. 0.G 298.150 6000.000 B 2.01355 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
1.84512004E+05-1.01841452E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.84512004E+05-1.01841452E-01 1.85257379E+05 4
14452-69-8
D- DEUTERIUM ANION REF=Hotop 1985 and Gordon 1999 HF298=142.753 kJ
REF=B.McBride 1996; Ruscic ATcT D 2013 {HF298=155.09+/-0.002 kJ REF=ATcT C}
Max Lst Sq Error =0.
D- T 3/14D 1.E 1. 0. 0.G 298.150 6000.000 B 2.01465 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
1.64237339E+04-1.01024344E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.64237339E+04-1.01024344E-01 1.71691089E+04 4
14333-26-7
DF DEUTEROFLUORIC ACID T0=0 STATWT=1 Be=11.000 cm-1 WE=2998.19 WEXE=45.76
ALPHAE=0.2907 T0=83755 STATWT=1 Be=2.121 cm-1 WE=839.4 WEXE=8.9
ALPHAE=0.00712 HF298=-275.51+/- 0.8 kJ REF=JANAF Polynomial directly from
Gurvich's table HF298=-276.228+/-0.8 kJ Max Lst Sq Error Cp @ 6000 K 0.13%.
DF tpis89D 1.F 1. 0. 0.G 200.000 6000.000 A 21.01251 1
2.77041888E+00 1.41794837E-03-4.55019951E-07 7.01282559E-11-4.01396481E-15 2
-3.40367561E+04 5.59176838E+00 3.46345459E+00 4.78235017E-04-1.99346477E-06 3
3.27579374E-09-1.42455699E-12-3.42644279E+04 1.79996365E+00-3.32223542E+04 4
14104-45-1
DI Deuterium Iodine SIGMA=1 STATWT=1 Be=3.2534872 We=1639.65 WeXe=19.87
WeYe=-0.045 ALPHAE=0.06082 De=0.5264E-4 REF=Huber Herzberg 1977 HF298=26.26
+/-0.1 kJ HF0=28.46 kJ REF=from HF0(HI)=28.734 Ruscic ATcT A 2005. MAX Lst
DI T12/15D 1.I 1. 0. 0.G 200.000 6000.000 A 128.91857 1
3.46449000E+00 1.01758139E-03-3.88668862E-07 6.52896863E-11-4.01586098E-15 2
2.01085133E+03 5.36602517E+00 3.76430212E+00-2.78032000E-03 8.96204272E-06 3
-8.58930272E-09 2.79795423E-12 2.09634012E+03 4.60191362E+00 3.15861620E+03 4
13983-20-5
HD PROTODEUTERIUM FROM ORIGINAL TABLES REF=Gurvich 89 HF298=8.5 kJ HF0=8.51 kJ
{HF298=0.319 +/-7.3E-5 kJ REF=ATcT C} Max Lst Sq Error Cp @ 1200 K 0.28%
HD RUS 89H 1.D 1. 0. 0.G 298.150 6000.000 A 3.02204 1
2.80029834E+00 1.15623360E-03-3.06064442E-07 4.51518392E-11-2.62838877E-15 2
2.38213151E+02 1.23069947E+00 3.43752369E+00 6.17471555E-04-1.85267846E-06 3
2.32581486E-09-8.35140695E-13-1.77564616E+01-2.41112115E+00 1.02241948E+03 4
12181-16-7
HD+ PROTODEUTERIUM ION FROM ORIGINAL JANAF TABLES HF298=1496.83 HF0=1490.5 kJ
HD+ j 9/77H 1.D 1.E -1. 0.G 298.150 6000.000 B 3.02149 1
3.63782858E+00 4.58875734E-04 1.13136423E-07-4.23103495E-11 2.49509008E-15 2
1.78814567E+05-2.37056371E+00 3.88006790E+00-3.06534290E-03 8.17334271E-06 3
-6.80432062E-09 1.98627839E-12 1.78941448E+05-2.79172055E+00 1.80021747E+05 4
14940-63-7
DHO STATWT=1 SIGMA=1 A0=23.4105 B0=9.0975 C0=6.4137 NU=2725,1402,3707
X11=-41.51 X22=-11.9 X33=-82.34 X12=-16.98 X23=-20.08 X13=-12.91 W0=14.5
ALFAA1=0.253 ALFAA2=-1.798 ALFAA3=1.087 ALFAB1=0.199 ALFAB2=-0.147
ALFAB3=0.125 ALFAC1=0.1098 ALFAC2=0.071 ALFAC3=0.0881 TAAA=-0.056322
TBBB=-0.OO24192 TCCC=-0.00047276 TAAB=0.005895 TBBC=-0.00075778
TAAC=0.00083015 TABA=-0.0074348 REF=Gurvich 1989 HF298=-245.276 KJ Max Lst
Sq Error Cp @ 6000 K 0.22%
HDO L 5/95H 1D 1O 1 0G 200.000 6000.000 A 19.02144 1
0.27939505E+01 0.33086588E-02-0.10334334E-05 0.15472460E-09-0.87503559E-14 2
-0.30407527E+05 0.72889151E+01 0.42115416E+01-0.23855882E-02 0.82921720E-05 3
-0.71895657E-08 0.22865905E-11-0.30709525E+05 0.40224847E+00-0.29499754E+05 4
34322-11-7
DHO2 STATWT=1 SIGMA=1 A0=7.48 B0=.832 C0=.792 BROT1=30.573 BROT2=.551
BROT3=.0662 V(1)=-2044 cm-1 V(2)=-1292. cm-1 V(3)=-94. cm-1 NU=3620,1332,
871,2659,984 X11=-90. X12=-10. X13=-10. X15=-122. X16=-2. X22=-9. X23=-7.
X25=-8. X26=-3. X33=-10. X35=-8. X36=-2. X55=-48. X56=-2. X66=-2.
ALFAA1=-.23 ALFAA2=.09 ALFAA3=.03 ALFAA5=-.09 ALFAA6=.08 ALFAB1=-.003
ALFAB2=-.003 ALFAB3=-.006 ALFAB5=-.001 ALFAB6=-.001 ALFAC1=.001
ALFAC2=-.003 ALFAC3=-.012 ALFAC5=.0005 ALFAC6=-.003 DJ=3E-6 DK=.0005
DJK=-.000015 REF=Gurvich 1989 HF0=-134.358 KJ Max Lst Sq Error Cp @ 6000 K
0.32 %.
HDO2 L 5/95H 1D 1O 2 0G 200.000 6000.000 A 35.02084 1
0.48569842E+01 0.41449474E-02-0.14036401E-05 0.22259619E-09-0.13165755E-13 2
-0.18651434E+05 0.74277419E-01 0.41089805E+01 0.13881673E-02 0.13185181E-04 3
-0.18475659E-07 0.76010528E-11-0.18236260E+05 0.50328708E+01-0.16865900E+05 4
72315-82-3
DNO- anion SIGMA=1 STATWT=2 IA=0.2917 IB=2.5682 IC=2.8599 Nu=1845,1205,
1058 HF298=67.66+/-8 kJ REF=Burcat G3B3 thermal electron convent {HF298=-21.5
+/-1.5 kJ REF=Ellis & Ellison JCP 78,(1983),6541 probably erroneous} Max Lst
Sq Error Cp @ 1300 K 0.47%.
DNO- T 1/12N 1.O 1.D 1.E 1.G 298.150 6000.000 B 32.02079 1
4.54032244E+00 2.42786816E-03-9.29955527E-07 1.56510062E-10-9.63928084E-15 2
6.44616607E+03 8.71019025E-01 3.72676196E+00-1.07518418E-03 1.42235118E-05 3
-1.68741039E-08 6.18412016E-12 6.97899854E+03 6.54564588E+00 8.13758117E+03 4
14989-19-6
DN3 Azidic Acid-d SIGMA=1 STATWT=1 IA=0.2478 IB=7.4341 IC=7.6772 Nu=2478,
2112,954,1184,492,588 REF=Shimanouchi Webbook HF0=70.968+/-0.6 kcal
REF=ATcT C 2011 from HN3 {HF0=69.76+/-2 kcal REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.47%.
DN3 Azidic Acid-dT12/15D 1.N 3. 0. 0.G 200.000 6000.000 B 44.03432 1
5.53512910E+00 4.20524676E-03-1.56557176E-06 2.58701517E-10-1.57359584E-14 2
3.28803833E+04-4.05090168E+00 2.61152862E+00 1.24858250E-02-1.08691920E-05 3
5.31313917E-09-1.12353106E-12 3.37228510E+04 1.11079831E+01 3.49703748E+04 4
13587-54-7
OD DEUTERYL RADICAL FROM ORIGINAL DATA HF0=36.852 KJ REF=GURVICH 89 Max Lst Sq
Error Cp @ 6000 K 0.2%
OD RUS 89O 1D 1 0 0G 200.000 6000.000 A 18.01350 1
0.28342371E+01 0.14734180E-02-0.50643349E-06 0.84794290E-10-0.53143844E-14 2
0.36312839E+04 0.63935773E+01 0.40708924E+01-0.28210086E-02 0.50328224E-05 3
-0.30857249E-08 0.68372023E-12 0.33502462E+04 0.26044498E+00 0.44772871E+04 4
17693-79-7
OD- DEUTERYL ION FROM ORIGINAL DATA HF0=-139.198 KJ REF=GURVICH 89
{HF298=-138.7+/-0.84 kJ Ref=Schulz, Mead, Jones, Lineberer JCP 77,(1982),1153}
OD- RUS 89O 1D 1E 1 0G 298.150 6000.000 A 18.01405 1
0.27763885E+01 0.15258004E-02-0.52291732E-06 0.84887426E-10-0.48226449E-14 2
-0.18319323E+05 0.53434282E+01 0.35593270E+01-0.24042233E-03-0.23249148E-06 3
0.17198317E-08-0.94690846E-12-0.18536277E+05 0.12466308E+01-0.17484852E+05 4
32119-90-7
DOT Deuterium Tritium Water SIGMA=1 STATWT=1 IA=0.2152 IB=0.4923 IC=0.7075
Nu=2764,2300,1158 HF298=-61.804+/-2. kcal REF=Burcat G3B3 Aproximate polyno-
mial calculation Max Lst Sq Error Cp @ 6000 K 0.44%.
DOT Water-DT T 9/12D 1.O 1.T 1. 0.G 200.000 6000.000 D 21.02955 1
3.16370031E+00 3.41225975E-03-1.22333489E-06 1.97034044E-10-1.17701106E-14 2
-3.22191939E+04 5.79937346E+00 4.14136861E+00-2.21442785E-03 9.49893402E-06 3
-8.55404814E-09 2.66606247E-12-3.23054040E+04 1.55900250E+00-3.11008028E+04 4
7789-20-0
DO2 SIGMA=1 STATWT=2 IAIBIC=1.945 E-117 Nu=2530,1020,1123 T0=7030 STATWT=2
HF298=6.487 kJ HF0=9.387 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 400 K 0.36%
DO2 RUS 89D 1.O 2. 0. 0.G 200.000 6000.000 B 34.01290 1
4.45573114E+00 2.06607643E-03-5.66117475E-07 7.20169946E-11-3.62843466E-15 2
-8.10085761E+02 1.63807075E+00 4.02991705E+00-2.78860182E-03 1.84192793E-05 3
-2.24181681E-08 8.78165227E-12-4.19907996E+02 5.24187832E+00 7.80243694E+02 4
117856-14-1
DO2- DO2- anion SIGMA=1 STATWT=1 IAIBIC=2.29 Nu=2590,2010,1080 estim
REF=Gurvich 89 HF298=-104.796 kJ REF=B. McBride Max Lst Sq Error Cp @ 1300 K
0.37 %.
DO2- tpis89D 1.O 2.E 1. 0.G 298.150 6000.000 C 34.01345 1
4.29044984E+00 2.50134363E-03-9.19563021E-07 1.50697562E-10-9.11412937E-15 2
-1.41347121E+04 1.92012901E+00 3.09615164E+00 4.31724334E-03 2.64924110E-07 3
-3.17447130E-09 1.50996609E-12-1.37157166E+04 8.49052499E+00-1.26039310E+04 4
13780-23-9
SD SIGMA=1 T0(STATWT)=0(2) IB=.571167 WE=18865 WEXE=30.95 ALFAE=0.100
DE=1.35 E-4 T0(STATWT)=30769(2) IB=.6172119 WE=1417 WEXE=48.85 ALFAE=0.172
DE=1.76 E-4 T0(STATWT)=59566(2) IB=.6175838 WE=1859.16 WEXE=29.3 ALFAE=0.105
DE=1.35 E-4 T0(STATWT)=63872(4), IB=0.5942658
T0(STATWT)=71205(4), IB=0.58986 DE=0.70E-4
T0(STATWT)=71328(2) IB=0.58986 DE=1.35E-4
T0(STATWT)=76717(4)
T0(STATWT)=79320(4), IB=.564292 REF=NIST WEBBOOK HF0=140.14+/-
0.52 kJ REF=Csazar Leninger & Burcat JPC 2003 {HF0=137.9+/-5. kJ REF=JANAF77
SD IU2/03S 1.D 1. 0. 0.G 200.000 6000.000 A 34.07910 1
3.24504866E+00 1.25276603E-03-4.46274222E-07 7.30968355E-11-4.33084799E-15 2
1.57906172E+04 4.90618519E+00 3.69382042E+00-1.83803156E-03 5.23925510E-06 3
-3.83522579E-09 8.60488290E-13 1.57961846E+04 3.14078205E+00 1.68548409E+04 4
14885-61-1
DT Tritium Deutheride T0=0 SIGMA=1 STATWT=1 Be=25395 We=2845.5 WeXe=51.38
WeYe=0.336 De=0.00809 ALPHAE=0.8221 T0=95961. T0=100098. REF=NIST Webbook
2010 HF298=-3.455+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.19%
DT T12/10T 1.D 1. 0. 0.G 200.000 6000.000 B 5.03015 1
2.79388782E+00 1.47388625E-03-4.75784370E-07 7.35939504E-11-4.26710189E-15 2
-2.57461247E+03 1.68060478E+00 3.47403460E+00 4.31113433E-04-1.90913167E-06 3
3.43259060E-09-1.56729042E-12-2.78273491E+03-1.98714602E+00-1.73861358E+03 4
7782-39-0
D2 REFERENCE ELEMENT HF298=0 HF0=0. FROM ORIGINAL TABLES OF GURVICH 89
D2 RUS 89D 2. 0. 0. 0.G 200.000 6000.000 B 4.02820 1
2.73068949E+00 1.48004749E-03-4.79314695E-07 7.89495975E-11-4.88380620E-15 2
-7.95267579E+02 1.64265990E+00 3.49546974E+00 2.58348157E-04-1.31762502E-06 3
2.42912017E-09-1.05982498E-12-1.04631580E+03-2.51905534E+00 0.00000000E+00 4
12184-84-8
D2+ From Original JANAF Tables HF298=1498.57 kJ HF0=1492.29 kJ {HF298=1498.56
+/-0.00001 kJ REF=ATcT C 2011 } Max Lst Sq Error Cp @ 1300 K 0.76%
D2+ J 9/77D 2.E -1. 0. 0.G 298.150 6000.000 B 4.02766 1
3.92368570E+00 2.22864953E-04 1.96265789E-07-5.64256687E-11 3.39718341E-15 2
1.78913148E+05-3.88393204E+00 3.82876883E+00-3.25946187E-03 1.05345842E-05 3
-1.02332009E-08 3.41909767E-12 1.79164176E+05-2.37676862E+00 1.80235315E+05 4
11081-35-9
D2- SIGMA=2 STATWT=2 We=1202 WeXe=17.5 Be=12.7 ALPHAE=0.141 REF=JANAF 77
estimeted HF298=235.36 kJ HF0=241.42 kJ Max Lst Sq Error Cp @ 1300 K 0.21%
D2- J 9/77D 2.E 1. 0. 0.G 298.150 6000.000 B 4.02875 1
3.83396908E+00 8.21355049E-04-2.61248475E-07 4.43534405E-11-2.74786624E-15 2
2.70340679E+04-3.26230544E+00 3.25565602E+00 5.02863621E-04 4.26580295E-06 3
-5.93329687E-09 2.34465550E-12 2.72875414E+04 1.93204603E-01 2.83076358E+04 4
66511-78-2
N2D2-cis STATWT=1 SIGMA=2 IA=.5832 IB=2.1780 IC=2.7612 NU=2300,1490,1058,
2400,1150,750 REF=JANAF HF298=202.857 kJ HF0=209.788 kJ REF=HF0 of N2H2
Max Lst Sq Error Cp @ 1300 K 0.58
N2D2,cis g 6/01N 2.D 2. 0. 0.G 200.000 6000.000 B 32.04168 1
4.51455406E+00 5.18901136E-03-1.93684182E-06 3.20575724E-10-1.95208436E-14 2
2.25118040E+04-9.52667764E-01 3.87335926E+00-2.62328993E-03 2.63075876E-05 3
-3.13008811E-08 1.18110027E-11 2.31835992E+04 4.74949032E+00 2.43979898E+04 4
98099-01-5
N2D2O2 NitrAmide ND2NO2 SIGMA=1 STATWT=1 IA=6.9984 IB=7.9972 IC=14.8177
REF=Burcat G3B3 Nu=2455,1352,1174,948,774,662,485,2604,1588,972,434,287
REF=Nonella Muller Huber J Mol Spectros 112(1),(1985),142 HF298=-2.994+/-2 kcal
N2D2O2 NitrAmide T05/16N 2.D 2.O 2. 0.G 200.000 6000.000 C 64.04048 1
8.52220012E+00 7.10921211E-03-2.66317915E-06 4.41943005E-10-2.69627016E-14 2
-4.94749025E+03-1.87544132E+01 1.83508790E+00 2.36000376E-02-1.38012232E-05 3
-1.16041647E-09 2.90972755E-12-2.97985761E+03 1.63166653E+01-1.50663070E+03 4
7789-20-0
D2O DEUTERATED WATER SIGMA=2 A0=15.4196 B0=7.2704 C0=4.8478 NU=2788.02,
2671.69,1178.33 X11=-21.94 X22=-9.46 X33=-24.99 X12=-8.77 X13=-85.76
X23=-10.27 ALFAA1=0.246 ALFAA2=-1.188 ALFAA3=0.593 ALFAB1=0.0958
ALFAB2=-0.0728 ALFAB3=0.0418 ALFAC1=0.0768 ALFAC2=0.053 ALFAC3=0.0538
DARD=42.5 TAAA=-0.032153 TBBB=-0.0022233 TCCC=-0.000255518 TAAB=0.0056673
TBBC=-0.00042797 TAAC=0.00015517 TABA=-0.001506 HF298=-249.21+/-0.13 kJ
D2O g 6/99D 2.O 1. 0. 0.G 200.000 6000.000 A 20.02760 1
2.94501470E+00 3.54821768E-03-1.20330628E-06 1.90642832E-10-1.12513216E-14 2
-3.09820676E+04 6.12279719E+00 4.09682717E+00-1.67121258E-03 7.73454843E-06 3
-6.88015073E-09 2.18930533E-12-3.11758628E+04 7.23653438E-01-2.99729028E+04 4
6909-54-2
D2O2 DEUTERIUM PEROXIDE SIGMA=2 A0=4.92 B0=0.788 C0=0.733 BROT1=21.492
BROT2=0.549 BROT3=0.0869 V(1)=-2058 V(2)=-1302 V(3)=-102 1/CM NU=2667,1028,
869,2661,947 X11=-48 X12=-6 X13=-8 X15=-88 X16=-2 X22=-5 X23=-5 X25=-6
X26=-2 X33=-10 X35=-8 X36=-1 X55=-47 X56=-2 X66=-2 ALFA1A=-0.09
ALFA2A=.04 ALFA3A=.03 ALFA5A=-.09 ALFA6A=.07 ALFA1B=-0.001 ALFA2B=-.002
ALFA3B=-.006 ALFA5B=-0.001 ALFA6B=-0.001 ALFA1C=.0005 ALFA2C=-.002
ALFA3C=-.001 ALFA5C=.0005 ALFA6C=-0.003 REF = TSIV 1978 HF298=-144.3 KJ
D2O2 g 6/99D 2.O 2. 0. 0.G 200.000 6000.000 B 36.02700 1
5.14099412E+00 4.24770619E-03-1.51625265E-06 2.48828911E-10-1.50545304E-14 2
-1.92648912E+04-1.82579388E+00 3.99335958E+00 3.03682596E-03 1.02967795E-05 3
-1.60576667E-08 6.83692371E-12-1.87432656E+04 5.12865282E+00-1.73552019E+04 4
13536-94-2
D2S DEUTERATED SULFIDE SIGMA=2 A0=5.484 B0=4.508 C0=2.444 NU=1999,1896.38,
855.45 X11=-12.91 X22=-2.95 X33=-12.39 X12=-10.14 X13=-48.80 X23=-10.88
ALFAA1=0.0769 ALFAA2=-0.2164 ALFAA3=0.1239 ALFAB1=0.1308 ALFAB2=-0.1911
ALFAB3=0.0984 ALFAC1=0.0501 ALFAC2=0.0445 ALFAC3=0.0389 DARD=26.4
RHO=2.058E-05 HF298=-24.007+/- 0.8 kJ HF0=-21.114 kJ REF=Miller et al JCP
46,(1967),2292-2297 + McBride Max Lst sq Error Cp @ 1300 K 0.49%.
D2S g 6/01D 2.S 1. 0. 0.G 200.000 6000.000 A 36.09420 1
3.98099658E+00 2.99684145E-03-1.08624720E-06 1.81265880E-10-1.10816328E-14 2
-4.35437761E+03 2.03253673E+00 3.96539676E+00-9.52689119E-04 9.60156793E-06 3
-9.56853312E-09 3.01603262E-12-4.09459065E+03 3.23907392E+00-2.88730785E+03 4
183748-02-9
ELECTRON GAS HF298=0.0 KJ REF=CODATA 1986 Max Lst Sq Error 0.0%
e- g12/98E 1. 0. 0. 0.G 298.150 6000.000 C 0.00055 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02-1.17208122E+01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02-1.17208122E+01 0.00000000E+00 4
14762-94-8
F HF298=79.39+/-0.3 kJ REF=JANAF 82 {HF298=79.37+/-0.06 kJ REF=ATcT B}
F J 6/82F 1 0 0 0G 200.000 6000.000 A 18.99840 1
0.26716339E+01-0.17461853E-03 0.69066504E-07-0.11953478E-10 0.75236739E-15 2
0.87874123E+04 0.39842568E+01 0.24196743E+01 0.29392909E-02-0.89212228E-05 3
0.99118537E-08-0.37947152E-11 0.87573220E+04 0.47468987E+01 0.95483679E+04 4
16984-48-6
F+ Data from Moore NSRDS-NBS 34 1970 and NSRDS-NBS-35 1971 HF298=1766.661
+/-0.159 REF=ATcT A 2005 {HF298=1766.614+/-0.055 kJ REF=ATcT C 2011;
HF298=1766.816 kJ REF=B. McBride} Max Lst Sq Error Cp @ 1300 K 0.14%
F+ g 3/97F 1.E -1. 0. 0.G 298.150 6000.000 A 18.99785 1
2.68834862E+00-1.76182974E-04 6.06940700E-08-8.91530188E-12 5.47552250E-16 2
2.11724250E+05 4.27480798E+00 3.08421084E+00-9.00062137E-04-1.64599180E-07 3
1.10121337E-09-5.56270922E-13 2.11599256E+05 2.14597617E+00 2.12479268E+05 4
16984-48-8
F- Cp S and H calculated by B. McBride HF298=-255.3+/-0.06 kJ REF=ATcT C 2011
{HF298=-255.092 REF=B McBride NASA TP-2002-211556}
F- T 5/11F 1.E 1. 0. 0.G 298.150 6000.000 C 18.99895 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.14519350E+04 3.26488271E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-3.14519350E+04 3.26488271E+00-3.07065600E+04 4
7664-39-3
HF HYDROFLUORIC ACID T0=0 SIGMA=1 STATWT=1 Be=20.9557 We=4138.32 WeXe=89.88
ALPHAE=0.798 De=21.51 E-4 T0=85776.65 STATWT=1 Be=4.0291 We=1159.18
WeXe=18.005 WeYe=0.184 ALPHAE=0.0177 De=1.932E-4 HF298=-272.71/-0.05 kJ
REF=ATcT C {HF298=-273.3+/-0.7 kJ REF=Gurvich 1989} Max Lst Sq Error
Cp @ 1200 K 0.34%
HF Hydrogen fluo T 2/11F 1.H 1. 0. 0.G 200.000 6000.000 B 20.00634 1
2.92491143E+00 8.50523032E-04-1.58179777E-07 1.17507204E-11-1.43309132E-16 2
-3.36352481E+04 4.19018883E+00 3.48137108E+00 2.12245717E-04-6.86359044E-07 3
8.56185857E-10-2.34581508E-13-3.38607305E+04 1.02579990E+00-3.28178089E+04 4
12381-92-9
HF+ cation SIGMA=1 STATWT=2 T0=0 Be=17.577 We=3090.48 WeXe=88.99
ALPHAE=8.8863 De=22.05E-5 T0=25449.82 We=1496.82 WeXe=88.42
WeYe=-7.328 Be=11.753 ALPHAE=1.0261 De=28.89E-4 HF298=1281.847
+/-0.16 kJ REF=ATcT A {HF298=1282.+/-0.57 kJ REF=ATcT C 2011 Max Lst
Sq Error Cp @ 6000. K 0.11%
HF+ T 2/11F 1.H 1.E -1. 0.G 298.150 6000.000 B 20.00579 1
2.77955655E+00 1.39743921E-03-4.71211709E-07 7.20123737E-11-3.94205744E-15 2
1.53352388E+05 5.96795657E+00 3.49081563E+00 2.51785866E-04-1.41527246E-06 3
2.61525957E-09-1.16873424E-12 1.53125789E+05 2.11588559E+00 1.54169879E+05 4
14034-79-8
HOF SIGMA=1 STATWT=1 IAIBIC=1.464 NU=3537,1359,886 REF=Gurvich 89
HF298=-87.262+/-0.18 kJ REF=ATcT C 2011 {HF0=-94 KJ REF=Gurvich 89} Max Lst
HOF T 5/11H 1.O 1.F 1. 0.G 200.000 6000.000 B 36.00574 1
4.12528386E+00 2.31519777E-03-7.76666333E-07 1.19549024E-10-6.91728055E-15 2
-1.19136862E+04 2.89862207E+00 3.92035391E+00-1.39927977E-03 1.39115337E-05 3
-1.79018174E-08 7.24565658E-12-1.16927573E+04 4.87858424E+00-1.04951464E+04 4
90176-63-9
HOF+ Hypoflorous acid cation SIGMA=1 STATWT=2 IA=0.1510 IB=2.6520 IC=2.8031
Nu=3185.5,1419,1208 REF=Burcat G3B3 HF298=1145.29+/-0.87 kJ REF=ATcT C 2011
HOF+ Hypoflorous T 1/12F 1.H 1.O 1.E -1.G 298.150 6000.000 B 36.00519 1
3.73768346E+00 2.82793765E-03-9.98364444E-07 1.59260008E-10-9.45364415E-15 2
1.36411917E+05 5.45576667E+00 3.93425641E+00-1.88886549E-03 1.23787575E-05 3
-1.35598025E-08 4.85271711E-12 1.36572036E+05 5.48360917E+00 1.37745941E+05 4
12206-67-6
FH2+ Fluoronium HFH+ SIGMA=2 STATWT=1 A=30.3793 B=12.604 C=8.9081
Nu=3380,3354,1467 REF=Burcat G3B3 HF298=778.39+/-1.2 kJ REF=Ruscic ATcT D
2013 {HF298=782.6+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.23%
FH2+ Fluoronium T12/14F 1.H 2.E -1. 0.G 298.150 6000.000 B 21.01373 1
2.69362372E+00 3.28552979E-03-1.05149046E-06 1.55717472E-10-8.73384969E-15 2
9.27686274E+04 6.90979788E+00 4.09119927E+00-1.47620798E-03 5.63519807E-06 3
-4.54644094E-09 1.37089826E-12 9.24226377E+04-1.03440369E-01 9.36182649E+04 4
13873-84-2
IF Iodine Monofluoride We=610.24 WeXe=3.123 WeYe=-0.00347 Be=0.27971
ALPHAE=0.001873 HF298=-94.76 kJ REF=JANAF 1965 Max Lst Sq Error Cp @ 1200 K
0.08%.
IF T 7/14I 1.F 1. 0. 0.G 200.000 6000.000 B 145.90287 1
4.29670024E+00 2.12812129E-04-8.44317695E-08 1.45349275E-11-9.09137003E-16 2
-1.27420129E+04 3.72912327E+00 2.73825331E+00 7.17831249E-03-1.24599856E-05 3
1.01575119E-08-3.17538567E-12-1.24419804E+04 1.11293967E+01-1.13980259E+04 4
12061-70-0
FO T0=0 STATWT=2 BE=1.05870547 DE=4.28739E-6 WE=1052.99376 WEXE=9.90030
WEYE=-0.068456 WEZE=-0.0010881 WX4=-5.945E05 ALPHAE=-0.0138015 T0=193.80
STATWT=2 BE=1.05870547 DE=4.28739E-6 WE=1052.99376 WEXE=9.90030
WEYE=-0.068456 WEZE=-0.0010881 WX4=-5.945E05 ALPHAE=-0.0138015 REF=Chase
HF298=111.267+/-0.69 kJ HF0=110.632 kJ REF=ATcT A {HF298=110.9+/-0.14 kJ
REF=ATcT C 2011; HF298=109. +/-10 KJ REF=M.W.Chase JPCRD 25 (1996),551 also
Gurvich 89} Max Lst Sq Error Cp @ 400 K 0.32%
FO ATcT/AF 1.O 1. 0. 0.G 200.000 6000.000 B 34.99780 1
4.10435161E+00 3.22444815E-04-6.01630664E-08-1.10998596E-11 1.61567239E-15 2
1.20593514E+04 2.35480534E+00 4.34438108E+00-5.37168023E-03 1.77166504E-05 3
-2.00073120E-08 7.67510992E-12 1.22051341E+04 2.24948929E+00 1.33822679E+04 4
175861-93-5
FO2 O-F-O SIGMA=2 STATWT=2 IA=2.9573 IB=4.9779 IC=7.9351 NU=1050,600,
1200 [T0=1049.3 STATWT=2] estimated by JANAF HF298=521.222+/-0.88 kJ REF=ATcT
C 2011 {HF298=378.6+/-20 kJ REF=Chase JPCRD 25 (1996),551} Max Lst Sq Error
Cp @ 400 K 0.55%.
FO2 OFO T 6/11F 1.O 2. 0. 0.G 200.000 6000.000 C 50.99720 1
6.49648914E+00 6.38828081E-04-2.77512715E-07 5.02593755E-11-3.24464566E-15 2
6.03875799E+04-7.76169156E+00 3.29857352E+00 2.70051163E-03 1.70484501E-05 3
-2.93209810E-08 1.31782650E-11 6.14858410E+04 1.00990981E+01 6.26882402E+04 4
15499-23-7
FO2 F-O-O SIGMA=1 STATWT=2 IA=1.0714 IB=8.3532 IC=9.4246 [T0=8630
STATWT=2] NU=1487,376,579.3 HF298=25.4 +/-2. kJ REF=Chase JPCRD 25 (1966),551
{HF298=25.115+/-0.25 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 1200 K 0.34%.
FO2 F-O-O T02/97F 1.O 2. 0. 0.G 200.000 6000.000 B 50.99720 1
6.04302238E+00 6.92267660E-04-1.41442202E-07 1.67666488E-11-1.02129739E-15 2
1.03557297E+03-3.85061644E+00 3.13625166E+00 1.16477108E-02-1.82583930E-05 3
1.50964178E-08-5.01239416E-12 1.73596746E+03 1.05579694E+01 3.05490041E+03 4
139584-95-5
FO2+ FOO+ SIGMA=1 STATWT=1 A0=3.24029 B0=0.39536 C0=0.352367 Nu=1737.7,
865.5,573.8 HF298=1218.85+/-2.94 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @
1300 K 0.33%.
FO2+ T01/10F 1.O 2.E -1. 0.G 298.150 6000.000 B 50.99665 1
5.27858054E+00 1.70811931E-03-6.56487574E-07 1.10738643E-10-6.83129494E-15 2
1.44755458E+05-1.20523354E+00 2.93721550E+00 8.50347215E-03-8.27120141E-06 3
4.11996209E-09-8.55328700E-13 1.45404778E+05 1.08560638E+01 1.46593125E+05 4
53347-65-2
TF Tritium Fluoride Calculated from tables of Haar Friedman & Beckett NBS
Monograph 20 1961 HF298=-67.391+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 1300 K 0.76%.
TF Tritium Fluor T 9/10T 1.F 1. 0. 0.G 200.000 5000.000 B 22.01445 1
2.73198591E+00 1.76067635E-03-6.95928687E-07 1.28950349E-10-8.96204898E-15 2
-3.47478025E+04 6.08770938E+00 3.50678964E+00 7.66431313E-05-9.55659445E-07 3
2.72266417E-09-1.43371563E-12-3.49574905E+04 2.04107053E+00-3.39122743E+04 4
7782-41-4
F2 REFERENCE ELEMENT HF298=0. From Original data of Gurvich 89. Max Lst Sq
Error Cp @ 6000 K 0.87
F2 REF ELEMENT RUS 89F 2. 0. 0. 0.G 200.000 6000.000 A 37.99681 1
3.86166219E+00 7.88367679E-04-1.81982940E-07-9.17436560E-12 2.65193472E-15 2
-1.23238655E+03 2.04119869E+00 3.20832415E+00 1.25919179E-03 3.89747979E-06 3
-7.22184984E-09 3.31837862E-12-1.03425794E+03 5.61903603E+00 0.00000000E+00 4
12184-86-0
F2+ Cation SIGMA=2 STATWT=2 B0=1.015 We=1073.2 WeXe=9.13 ALPHAE=0.010
REF=NIST Webbook HF298=1520.777+/-0.175 kJ REF=ATcT A {HF298=1520.672+/-0.012
kJ REF=ATcT C 2011; HF298=1531.11+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.12%.
F2+ T01/10F 2.E -1. 0. 0.G 298.150 6000.000 C 37.99626 1
4.12651670E+00 4.22800712E-04-1.46591718E-07 2.48897590E-11-1.54208107E-15 2
1.81606726E+05 1.60929548E+00 3.96417018E+00-5.99836496E-04 4.03663010E-06 3
-4.74261121E-09 1.76772080E-12 1.81724007E+05 2.80862307E+00 1.82906389E+05 4
81361-72-0
F2- Anion SIGMA=2 STATWT=2 B0=0.442922 We=372.915 REF=Burcat G3B3 calc
HF298=297.7+/-1.6 kJ REF=Ruscic ATcT D 2013 {HF298=-299.174+/-1.72 kJ
REF=ATcT A; HF298=-297.67+/-1.5 kJ REF=ATcT C 2011; HF298=-289.07+/-8 kJ
REF=Burcat G3B3} all thermal electron Max Lst Sq Error Cp @ 500 & 1200 K 0.03%
F2- T12/15F 2.E 1. 0. 0.G 298.150 6000.000 D 37.99735 1
4.41827051E+00 1.22246062E-04-3.47684090E-08 6.02233188E-12-3.78320732E-16 2
3.44575965E+04 9.75014306E-01 3.48784155E+00 4.58227546E-03-8.37281229E-06 3
7.07198423E-09-2.25789677E-12 3.46223720E+04 5.32024141E+00 3.58048761E+04 4
18130-74-0
F2H- FHF- SIGMA=2 STATWT=1 IA=0.1063 IB=7.5281 IC=7.6344 Nu=583,1286,1331
REF=Jacox Webbook 2012 HF298=-720.37+/-2.30 kJ REF=ATcT C 2011 {HF298=-713.4
+/-6.7 kJ REF=Wenthold & Squires JPC 99,(1995),2002} Max Lst Sq Error Cp @
1300 K 0.36%
F2H- FHF- T01/12F 2.H 1.E 1. 0.G 298.150 6000.000 B 39.00529 1
5.26720516E+00 1.74848921E-03-6.78593778E-07 1.15170960E-10-7.13388736E-15 2
-8.85212656E+04-3.44982494E+00 3.32548399E+00 4.15754989E-03 3.33683503E-06 3
-7.76225024E-09 3.38751899E-12-8.78321263E+04 7.32347845E+00-8.66401027E+04 4
30664-12-1
H2F2 SIGMA=1 IAIBIC=20. NU=4038,4081,171,588,519,226 HF0=-566.5 KJ
H2F2 RUS 89H 2F 2 0 0G 200.000 6000.000 B 40.01269 1
0.65095969E+01 0.19848359E-02-0.46422746E-06 0.49022863E-10-0.18846028E-14 2
-0.70500916E+05-0.61547561E+01 0.33553129E+01 0.22103635E-01-0.43986009E-04 3
0.40099889E-07-0.13495484E-10-0.70212768E+05 0.72994688E+01-0.68545684E+05 4
7783-41-7
F2O F-O-F SIGMA=2 STATWT=1 IA=1.4392 IB=7.7225 IC=9.1617 NU=925,461,831
X11=-4.5 X22=-0.4 X33=-6.3 X12=-6.1 X13=-19.2 X23=-11.0
0777 B000=.363466 ALFAA1=.001286 ALFAA2=-.023317 ALFAA3=.019514
ALFAB1=.002194 ALFAB2=.001413 ALFAB3=.002320 ALFAC1=.000239 ALFAC2=.001777
ALFAC3=.003844 TAAAA=-.0002207 TBBBB=-3.167D-06 TCCCC=-1.272D-06 W=-6.9
TAABB=1.333D-05 TBBCC=-1.928D-06TAACC=4.090D-06 TABAB=-5.42D-06 C000=.305792
RHO 1= 0.12988717E-04 RHO 2= 0. HF298=24.5+/-2. kJ REF+Chase JPCRD 25(1996)
,551 {HF298=24.67+/-0.23 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.24 %.
F2O F-O-F g 5/99F 2.O 1. 0. 0.G 200.000 6000.000 A 53.99621 1
6.06108975E+00 1.15961203E-03-3.75240266E-07 6.51442886E-11-4.05767505E-15 2
8.77698718E+02-5.59764248E+00 2.70030207E+00 1.13302499E-02-1.03150938E-05 3
2.39433049E-09 7.96759423E-13 1.72399199E+03 1.14405456E+01 2.94665591E+03 4
39432-25-2 ?
F2O+ FOF+ SIGMA=2 STATWT=2 IA=1.1481 IB=7.2681 IC=8.4163 Nu=1118,1006,554
HF298=1296.48+/-1.05 kJ REF=ATcT A 2005 {HF298=1295.87+/-0.66 kJ REF=ATcT C
2011; HF298=1290.4+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.28%
F2O+ T02/11F 2.O 1.E -1. 0.G 298.150 6000.000 B 53.99566 1
5.72649421E+00 1.30308507E-03-5.09917735E-07 8.69991767E-11-5.40811283E-15 2
1.53932148E+05-3.46948063E+00 2.46499267E+00 1.09176990E-02-1.05316345E-05 3
4.05495751E-09-3.04762095E-13 1.54794796E+05 1.32086040E+01 1.55929814E+05 4
N/A
F2O- FOF- SIGMA=2 STATWT=2 IA=0.4676 IB=16.0678 IC=16.5355 Nu=562,255,136
HF298=-200.58+/-3.85 kJ REF=ATcT C 2011 thermal electron conv. {HF298=-285.95
+/-7.8 kJ REF=ATcT A 2005; HF298=-283.5+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1200 K 0.06 %.
F2O- T02/12F 2.O 1.E 1. 0.G 298.150 6000.000 B 53.99676 1
6.77241948E+00 2.39950634E-04-9.56334481E-08 1.65134657E-11-1.03511156E-15 2
-2.62181931E+04-6.24288238E+00 4.64786379E+00 1.00535264E-02-1.79176206E-05 3
1.47983449E-08-4.64989941E-12-2.58254479E+04 3.76538517E+00-2.41240915E+04 4
7783-44-0
F2O2 F-O-O-F SIGMA=2 STATWT=1 IA=4.1409 IB=16.747 IC=19.247 NU=1210,630.360,
202,614,466 HF298=32.87+/-1.3 kJ REF=ATcT A {HF298=33.6+/-0.4 kJ REF=ATcT C
2011; HF298=19.2+/-2. kJ REF=Chase JPCRD 25 (1996),551; HF298=32.80+/-0.75 kJ
REF=Karton Parthiban Martin JPC A 113,(2009),4802} Max Lst Sq Error Cp @ 1200 K
0.24%.
F2O2 F-O-O-F ATcT/AF 2.O 2. 0. 0.G 200.000 6000.000 B 69.99561 1
8.65306600E+00 1.38757623E-03-5.45322964E-07 9.33107078E-11-5.81240066E-15 2
1.04381815E+03-1.69986695E+01 2.14732347E+00 2.93490625E-02-4.95409067E-05 3
4.05002590E-08-1.28729207E-11 2.37236337E+03 1.42255077E+01 3.95332978E+03 4
N/A
F2O2+ F-O-O-F+ SIGMA=2 STATWT=2 A0=1.85157 B0=0.152029 C0=0.14049
Nu=1143,1049,856.7,517,339.4,143 REF=Burcat G3B3 HF298=1295.92+/-4.5 kJ Equil.
REF=ATcT C 2011 {HF298=1292.427+/-9.08 kJ REF=ATcT A 2005; HF298=1296.54+/-8.
FOOF+ equil T 3/14O 2.F 2.E -1. 0.G 298.150 6000.000 B 69.99506 1
8.22766236E+00 1.81732264E-03-7.12088491E-07 1.21599547E-10-7.56365239E-15 2
1.52906520E+05-1.45741493E+01 2.83232657E+00 1.97235817E-02-2.36639582E-05 3
1.35763286E-08-3.02134629E-12 1.54238423E+05 1.25337218E+01 1.55775867E+05 4
16829-28-0
F2O3 FOOOF SIGMA=2 STATWT=1 IA=5.7730 IB=29.3563 IC=29.5866 Nu=108,136,
332,490,601.4,637,872,940,962.5 REF=Burcat G3B3 HF298=111.32+/-7.6 kJ
REF=ATcT C 2011 {HF298=111.91+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp
@ 1300 K 0.22%.
FO3F T 8/12F 2.O 3. 0. 0.G 200.000 6000.000 B 85.99501 1
1.10657551E+01 2.00169033E-03-7.88709416E-07 1.35169677E-10-8.42859695E-15 2
9.55894814E+03-2.81135604E+01 2.43119021E+00 3.34551176E-02-4.50148269E-05 3
2.82457118E-08-6.71171567E-12 1.15218604E+04 1.44971732E+01 1.33886423E+04 4
25730-99-8
F3- anion SIGMA=1 STATWT=2 A=B=C=0.150 Nu=545,458,284 REF=NIST CCCBDB 2014
HF298=-370.48+/-3.2 kJ REF=Ruscic ATcT C 2011 {HF298=-346.+/-10 kJ REF=Artau
Nizzi et al JACS 122,(2000),10667} Max Lst Sq Error Cp @ 1200 K 0.09%.
F3- anion T 7/14F 3.E 1. 0. 0.G 298.150 6000.000 B 56.99576 1
6.66356102E+00 3.55111148E-04-1.41624781E-07 2.44655704E-11-1.53403236E-15 2
-4.66569515E+04-4.10800466E+00 3.42257555E+00 1.54028075E-02-2.75775937E-05 3
2.28456179E-08-7.19342833E-12-4.60614005E+04 1.11411407E+01-4.45582482E+04 4
16904-65-7
H3F3 SIGMA=3 IAIBIC=2000. NU=3200(3),275(3),1000(3),550.(3) HF0=-873. KJ
H3F3 RUS 89H 3F 3 0 0G 200.000 6000.000 C 60.01903 1
0.87390503E+01 0.59975373E-02-0.20456662E-05 0.31840506E-09-0.18565610E-13 2
-0.10935328E+06-0.18233375E+02 0.15442408E+01 0.38576820E-01-0.59195549E-04 3
0.45635939E-07-0.13570689E-10-0.10801711E+06 0.15744454E+02-0.10628128E+06 4
51912-69-7
H4F4 SIGMA=4 IAIBIC=17000. NU=3200(4),275(4),1000(4),550(4),40,20
HF0=-1174. KJ REF=Gurvich 89 Max Lst Sq Error Cp @ 6000 K 0.26%
H4F4 RUS 89H 4F 4 0 0G 200.000 6000.000 C 80.02537 1
0.12317199E+02 0.79983433E-02-0.27282048E-05 0.42465241E-09-0.24761183E-13 2
-0.14704897E+06-0.31058240E+02 0.26932762E+01 0.51626337E-01-0.79360527E-04 3
0.61278889E-07-0.18250746E-10-0.14526330E+06 0.14381384E+02-0.14275433E+06 4
74835-81-7
H5F5 SIGMA=5 IAIBIC=100000. NU=3200(5),275(5),1000(5),550(5),40(2),20(2)
HF0=-1475. REF=Gurvich 89 KJ Max Lst Sq Error Cp @ 6000 K 0.26%
H5F5 RUS 89H 5F 5 0 0G 200.000 6000.000 C 100.03172 1
0.15895341E+02 0.99991630E-02-0.34107496E-05 0.53090070E-09-0.30956799E-13 2
-0.18474466E+06-0.44099390E+02 0.38423046E+01 0.64675877E-01-0.99525494E-04 3
0.76921762E-07-0.22930752E-10-0.18250949E+06 0.12802019E+02-0.17922738E+06 4
24993-08-6
H6F6 SIGMA=6 STATWT=1 IAIBIC=495000. NU=3065,1029,203,537,26,551(2),3322(2),
991(2),327(2),33(2),550,3403,979,356,53,3153(2),1017(2),252(2),545(2),15(2)
HF0=-1788. KJ Max Lst Sq Error Cp @ 6000 K 0.25%.
H6F6 RUS 89H 6F 6 0 0G 200.000 6000.000 B 120.03806 1
0.19464060E+02 0.11926891E-01-0.40493043E-05 0.62823170E-09-0.36546130E-13 2
-0.22389232E+06-0.56827093E+02 0.47664477E+01 0.78603132E-01-0.12115664E-03 3
0.93614852E-07-0.27894457E-10-0.22117213E+06 0.12546784E+02-0.21715593E+06 4
74835-82-8
H7F7 SIGMA=7 IAIBIC=1800000. NU=3200(7),275(7),1000(7),550(7),40(4),20(4)
REF=Gurvich 89 HF0=-2080. KJ Max Lst Sq Error Cp @ 6000 K 0.25%
H7F7 RUS 89H 7F 7 0 0G 200.000 6000.000 C 140.04440 1
0.23051635E+02 0.14000785E-01-0.47758323E-05 0.74339634E-09-0.43347992E-13 2
-0.26049687E+06-0.70563434E+02 0.61403336E+01 0.90775247E-01-0.13985636E-03 3
0.10820867E-06-0.32291248E-10-0.25736269E+06 0.92617199E+01-0.25253430E+06 4
7439-89-6
Fe REFERENCE ELEMENT HF298=0.0 kJ REF=JANAF 78 Max Lst Sq Error Cp @ 1300 K
0.58%
Fe(a) J 3/78FE 1. 0. 0. 0.C 200.000 1042.000 B 55.84500 1
2.49976428E+03-1.16490954E+00-1.03782535E-02 1.42287373E-05-5.17900729E-09 2
-9.76363491E+05-1.43538737E+04 2.41337476E+00-1.57780742E-03 2.14701339E-05 3
-3.80171437E-08 2.20426984E-11-7.74380998E+02-1.06560296E+01 0.00000000E+00 4
Fe(a) J 3/78FE 1. 0. 0. 0.C 1042.000 1184.000 B 55.84500 1
6.59677950E+02-1.14058063E+00 4.96306304E-04 0.00000000E+00 0.00000000E+00 2
-2.52106502E+05-3.65664764E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Fe(c) J 3/78FE 1. 0. 0. 0.C 1184.000 1665.000 B 55.84500 1
6.09848471E+01-1.60872210E-01 1.68293768E-04-7.74215394E-08 1.33031450E-11 2
-1.65260930E+04-3.13575125E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Fe(d) J 3/78FE 1. 0. 0. 0.C 1665.000 1809.000 B 55.84500 1
-4.35751813E+02 7.68221808E-01-4.46742819E-04 8.66767745E-08 0.00000000E+00 2
1.87860061E+05 2.44971806E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Fe(L) J 3/78FE 1. 0. 0. 0.C 1809.000 6000.000 B 55.84500 1
5.53538332E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.27430308E+03-2.94772428E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7439-89-6
Fe HF298=415.5 +/- 1.3 kJ REF=JANAF
Fe J 3/78FE 1. 0. 0. 0.G 200.000 6000.000 B 55.84700 1
3.26197970E+00-1.05582533E-03 5.92906998E-07-1.07189455E-10 7.48064402E-15 2
4.90969873E+04 3.52443894E+00 1.70744428E+00 1.06339224E-02-2.76118171E-05 3
2.80917854E-08-1.01219824E-11 4.91843725E+04 9.80811099E+00 4.99728787E+04 4
14067-02-8
Fe+ ion HF298=[1181.144] kJ REF=JANAF
Fe+ J 6/84FE 1.E -1. 0. 0.G 298.150 6000.000 C 55.84645 1
3.33602399E+00-2.72549262E-04 8.05440344E-09 1.51229089E-11-1.43376595E-15 2
1.41036455E+05 2.86476968E+00 2.76418106E+00 2.86948238E-03-7.61235651E-06 3
8.18183334E-09-3.11792199E-12 1.41159039E+05 5.53997981E+00 1.42058161E+05 4
22325-61-7
Fe- ion HF298=[393.338] kJ REF=JANAF
Fe- J 6/84FE 1.E 1. 0. 0.G 298.150 6000.000 C 55.84755 1
3.36310586E+00-8.29375042E-04 3.12426241E-07-5.20068355E-11 3.17875241E-15 2
4.63564307E+04 2.76802421E+00 1.52174510E+00 9.79673193E-03-2.11078670E-05 3
1.84820903E-08-5.89537134E-12 4.65710215E+04 1.08683385E+01 4.73074180E+04 4
13463-40-6
Fe(CO)5(L) Ferum Pentacarbonyl Liquid HF298(liq)=766.+/-7.1 kJ REF=JANAF 78
Max Lst Sq Error Cp @ 1900 K ?%.
Fe(CO)5(L) J 3/78FE 1.C 5.O 5. 0.L 253.100 6000.000 B 195.89550 1
2.81177121E+01 3.86348930E-10-1.88888088E-13 3.67496171E-17-2.48986565E-21 2
-1.00522267E+05-1.19662450E+02 2.81177123E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.00522267E+05-1.19662451E+02-9.21389715E+04 4
13463-40-6
Fe(CO)5 Ferum Pentacarbonyl Compiled from original JANAF 78 tables.
HF298=-727.85+/-7.1 kJ REF=JANAF 78 Max Lst Sq Error Cp @ 400 & 1200 K 0.42%
Fe(CO)5 j 3/78FE 1.C 5.O 5. 0.G 200.000 6000.000 B 195.89550 1
2.18145410E+01 8.88688007E-03-3.33886265E-06 5.57091732E-10-3.41061766E-14 2
-9.50756707E+04-7.55144511E+01 1.32843796E+00 1.14540622E-01-2.24439904E-04 3
2.11015118E-07-7.45587291E-11-9.14256731E+04 1.93737949E+01-8.75397348E+04 4
27846-09-9
FeCl Ferrous Chloride T0=0 STATWT=6 WE=404.92 WEXE=1.19 BE=[0.17795]
ALFAE=[0.00075] T0=200 STATWT=8 T0=1000 STATWT=8 T0=4000 STATWT=8 REF=JANAF
HF298=251.0 +/- 84 kJ Max Lst Sq Error Cp @ 400 @ 1200 K 0.15%
FeCL J 6/65FE 1.CL 1. 0. 0.G 200.000 6000.000 A 91.29770 1
4.66921962E+00 1.72521402E-04-5.96736360E-08 8.54055653E-12-4.03422182E-16 2
2.87977597E+04 4.32392405E+00 3.88408202E+00 3.59784142E-03-4.59980971E-06 3
1.84069144E-09 6.73993479E-14 2.89120177E+04 7.96454282E+00 3.01929999E+04 4
7758-94-3
FeCl2 (S) Ferric Chloride CONDENSED REF=JANAF HF298(S)=-341.833 +/- 0.42 kJ
FeCL2(S) J12/70FE 1.CL 2. 0. 0.S 200.000 950.000 C 126.75040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.21718186E+00 2.56106805E-02-5.59550989E-05 3
5.70204777E-08-2.14761206E-11-4.34148273E+04-2.11498424E+01-4.11128257E+04 4
FeCL2(L) J12/70FE 1.CL 2. 0. 0.L 950.000 6000.000 C 126.75040 1
1.22885173E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-4.11068309E+04-5.31855134E+01 1.22885173E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.11068309E+04-5.31855134E+01-4.11128257E+04 4
7558-94-3
FeCl2 Ferric Chloride T0=0 SIGMA=2 STATWT=10 B0=0.050489 NU=327,88(2),492
T0=4600 SIGMA=2 STATWT=10 B0=the same Nu=the same T0=7140 SIGMA=2 STATWT=5
B0=the same Nu=the same HF298=-141.+/-2.1 kJ REF=JANAF 70 Max Lst Sq Error
Cp @ 2400 K 0.27%
FeCL2 j12/70FE 1.CL 2. 0. 0.G 200.000 6000.000 B 126.75040 1
6.73555186E+00 9.41898017E-04-1.91009701E-07 5.37000525E-12 9.11510591E-16 2
-1.89631071E+04-2.57814821E+00 4.37788191E+00 1.59613806E-02-3.32184876E-05 3
3.11438812E-08-1.07719344E-11-1.87360778E+04 7.51602293E+00-1.69584016E+04 4
7705-08-0
FeCl3 (S) Ferrun Chloride CONDENSED HF298(S)=-399.405+/-0.84 kJ REF=JANAF 65
Max Lst Sq Error Cp @ 1500 K ?%.
FeCL3(s) J 6/65FE 1.CL 3. 0. 0.S 200.000 577.000 C 162.20310 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-7.39556855E+00 2.02608434E-01-8.44505923E-04 3
1.59286602E-06-1.07989321E-09-5.00144664E+04 2.44450935E+01-4.80169343E+04 4
FeCL3(L) g12/00FE 1.CL 3. 0. 0.L 577.000 6000.000 C 162.20310 1
1.61029333E+01 3.43636113E-11-1.87252424E-14 3.81236460E-18-2.64488880E-22 2
-4.84919708E+04-6.71135031E+01 1.61029333E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.84919708E+04-6.71135032E+01-4.80169343E+04 4
7705-08-0
FeCl3 SIGMA=6 STATWT=6 IA=IB=41.579 IC=83.1667 Nu=130(2),160,310(2),350
HF298=-253.13 +/- 5.0 kJ REF=JANAF 65 Max Lst Sq Error Cp @ 400 K 0.30%.
FeCL3 J 6/65FE 1.CL 3. 0. 0.G 200.000 6000.000 B 162.20310 1
9.74444368E+00 2.71085376E-04-1.08390868E-07 1.87561036E-11-1.17735544E-15 2
-3.34169439E+04-1.43408488E+01 5.63604316E+00 2.40655220E-02-5.25777878E-05 3
5.10125098E-08-1.82115702E-11-3.28223226E+04 4.03391879E+00-3.04446083E+04 4
1345-25-1
Fe0.947O (S) Ferric Oxide Wustite HF298=-266.27 kJ REF=Pankratz,L.B. Bur.Mines
Bul.672 1983 p155. {HF298(FeO)(S)=-272.044 kJ REF=JANAF 65} Max Lst Sq Error
Cp @ 300 K 0.03%
Fe.947O(S) g11/00FE 1.O 1. 0. 0.S 298.150 1652.000 C 71.84440 1
1.81588527E+00 1.70742829E-02-2.39919190E-05 1.53690046E-08-3.53442390E-12 2
-3.30239565E+04-7.30740514E+00 3.68765953E+00 1.09133433E-02-1.61179493E-05 3
1.06449256E-08-2.39514915E-12-3.34867527E+04-1.67233345E+01-3.20247086E+04 4
Fe.947O(L) g11/00FE 1.O 1. 0. 0.L 1652.000 6000.000 C 71.84440 1
8.14707782E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.25505097E+04-3.99550101E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.20247086E+04 4
1345-25-1
FeO Ferrum Oxide T0=0 STATWT=10 WE=880.0 WEXE=5.0 BE=[0.4184] ALFAE=0.00293
T0=10000 STATWT=10 T0=16000 STATWT=5 HF298=251.04 +/- 20.9 kJ REF=JANAF 66
FeO J 9/66FE 1.O 1. 0. 0.G 200.000 6000.000 B 71.84440 1
4.30997253E+00 6.81486661E-05 3.94717434E-08-1.35505550E-12-4.52203806E-16 2
2.87876176E+04 4.24936490E+00 3.15485025E+00 1.79555631E-03 2.46261074E-06 3
-5.81269997E-09 2.81546834E-12 2.91609752E+04 1.05228246E+01 3.01929999E+04 4
13870-10-5
FeOCl(S) Iron Oxychloride HF298=-410.99 +/- 0.9 kJ REF=Stuve et al Bur Mines
Rept Investig 8420,(1980),14 Max Lst Sq Error Cp @ 290 K ***1.10%***
FeOCL(cr) g12/00FE 1.O 1.CL 1. 0.S 200.000 700.000 C 107.29710 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.03656312E-01 5.64562627E-02-1.48055351E-04 3
1.83404894E-07-8.30960662E-11-5.11354132E+04-5.21892461E+00-4.94309731E+04 4
12411-15-3
FeO2 Data for OFeO B3LYP SIGMA=1 STATWT=2 IAIBIC=165.5 REF=Smirnov Russ JPC
B 7,(2013),185 Nu=945,797,194 REF=Certihin Ricca Bauchlischer et al JPC 100,
(1996),5261 HF0=77.+/-10 kJ REF=Smirnov Russ JPC B 7,(2013),185 (average value
of OFeO, CyFe(O2), and FeOo). Max Lst Sq Error Cp @ 400 K 0.23%.
FeO2 average OF T 7/13FE 1.O 2. 0. 0.G 200.000 6000.000 F 87.84380 1
6.20708979E+00 8.17551318E-04-3.21410176E-07 5.50014248E-11-3.42608659E-15 2
7.02265236E+03-3.16942763E+00 3.77523291E+00 6.81172053E-03-2.72790578E-06 3
-3.91197369E-09 2.80773230E-12 7.68910193E+03 9.45785861E+00 9.08694126E+03 4
18624-44-7
Fe(OH)2 (S) Ferric Hydroxide HF298(S)=-574.04 +/- 2.9 kJ REF=JANAF 66 Max
Fe(OH)2(S) J 6/66FE 1.O 2.H 2. 0.S 298.150 1500.000 C 89.85968 1
1.39522810E+00 3.34248465E-02-2.98872329E-05 1.14558468E-08-1.55125699E-12 2
-7.02564301E+04-5.03438275E+00 1.00565014E+01 4.69162464E-03 3.47323026E-06 3
-3.37015619E-09-1.37686850E-14-7.22722439E+04-4.82537201E+01-6.90413506E+04 4
18624-44-7
Fe(OH)2 Ferrum Hydroxide T0=0 STATWT=5 IA=0.2814 IB=18.6208 IC=18.9022
NU=2300,450,800,750,320,700,400,2600,570 SIGMA=2 T0=700. SIGMA=2 STATWT=10.
T0=2500. SIGNA=2 STATWT=5. T0=4000. SIGMA=2 STATWT=5. HF298=-330.54 +/- 2.1
kJ REF=JANAF 66 Max Lst Sq Error Cp @ 1300 K 0.35%.
Fe(OH)2 J12/66FE 1.O 2.H 2. 0.G 200.000 6000.000 C 89.85968 1
8.96261986E+00 4.20137341E-03-1.61017444E-06 2.68347090E-10-1.63497326E-14 2
-4.27994356E+04-1.86912683E+01-1.67667921E+00 6.16931708E-02-1.20739081E-04 3
1.09814136E-07-3.72857303E-11-4.11289708E+04 2.96771441E+01-3.97541166E+04 4
1309-33-7
Fe(OH)3 (S) Ferrum Hydroxide HF298(S)=-832.62 +/-12.6 kJ REF=JANAF Max Lst Sq
Error Cp @ 500 K 0.40%
Fe(OH)3(S) J 6/66FE 1.O 3.H 3. 0.S 298.150 1500.000 C 106.86702 1
5.96084886E+00 2.66505535E-02-1.69794004E-05 4.63876075E-09-4.45226333E-13 2
-1.02955976E+05-2.86238270E+01 3.18334831E+00 4.13173153E-02-4.38046028E-05 3
2.52042817E-08-6.07480618E-12-1.02585587E+05-1.61394722E+01-1.00140116E+05 4
1317-96-0
FeS Ferrum Monosulfide CONDENSED HF298=-99.62 kJ REF=Pankratz et al Bur Mines
Bull 689 1987 {HF298(S)=-101.67 +/- 0.8 kJ REF=JANAF 77} Max Lst Sq Error Cp
@ 400 K 0.24%.
FeS(a) g11/00FE 1.S 1. 0. 0.S 200.000 411.000 C 87.91100 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.33577313E-01 6.35866681E-03 2.85263284E-04 3
-1.41433834E-06 1.98384638E-09-1.31140233E+04-2.35495284E+00-1.19815888E+04 4
FeS(b) g11/00FE 1.S 1. 0. 0.S 411.000 598.000 C 87.91100 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 8.73080915E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.44576538E+04-4.22753069E+01-1.19815888E+04 4
FeS(c) g11/00FE 1.S 1. 0. 0.S 598.000 1465.000 C 87.91100 1
1.03621730E+01-7.76171777E-03 4.75023831E-06-2.74497850E-10 6.44425590E-14 2
-1.43283763E+04-4.88159394E+01 1.03771967E+01-7.92718896E-03 5.21202025E-06 3
-7.65447343E-10 2.44057681E-13-1.43277773E+04-4.88663926E+01-1.19815888E+04 4
FeS(L) g11/00FE 1.S 1. 0. 0.L 1465.000 6000.000 C 87.91100 1
7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-9.92603536E+03-3.21558082E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.19815888E+04 4
1317-96-0
FeS Ferrum Monosulfide HF298=370.767 kJ Data from I. Barrin Database 1989.
FeS(G) B /89FE 1.S 1. 0. 0.G 298.150 3000.000 C 87.91100 1
4.14494627E+00 7.05834738E-04-5.16986528E-07 1.86466769E-10-2.22683845E-14 2
4.33002296E+04 6.46991922E+00 2.90286012E+00 6.65546290E-03-1.14989921E-05 3
9.33240931E-09-2.89374741E-12 4.35159803E+04 1.22605433E+01 4.45927661E+04 4
7720-78-7
FeSO4 Ferrous Soulfate REF=JANAF 66 HF298(S)=-928.85 +/-8.4 kJ Max Lst Sq
Error Cp @ 200 K 0.38%
FeSO4(S) J 6/66FE 1.S 1.O 4. 0.S 200.000 2000.000 C 151.90860 1
1.13772152E+01 1.42498172E-02-1.01197684E-05 3.69418685E-09-5.16859481E-13 2
-1.16093793E+05-5.51857488E+01 1.36573003E+00 5.29861636E-02-7.03485667E-05 3
4.90952023E-08-1.44139378E-11-1.13945053E+05-6.31020849E+00-1.11714100E+05 4
1309-36-0
FeS2 Pyrite REF=JANAF 77 HF298(S)=-171.54 +/-2.1 kJ Max Lst Sq Error Cp @
700 K 0.43%
FeS2(S) J 9/77FE 1.S 2. 0. 0.S 200.000 1400.000 C 119.97700 1
7.06031372E+00 1.86237878E-03 2.91044279E-06-2.69341133E-09 7.60145016E-13 2
-2.27630811E+04-3.43968491E+01-1.35611003E+00 5.58146136E-02-1.18087907E-04 3
1.13052558E-07-3.95232861E-11-2.18697977E+04 1.77755432E+00-2.06318833E+04 4
23444-30-6
Fe2Cl4 (FeCl2)2 T0=0 SIGMA=4 STATWT=10 IA=31.13 IB=218.68 IC=249.81
NU=[30,50,80,90,110,125,150,180,200,249,325,438] T0=4600 SIGMA=4 STATWT=10
T0=7140 SIGMA=4 STATWT=5 HF298=-431.37 +/- 4.2 kJ REF=JANAF 70 Max Lst
Fe2CL4 J12/70FE 2.CL 4. 0. 0.G 200.000 6000.000 B 253.50080 1
1.51255252E+01 1.05946220E-03-2.38211243E-07 1.35602124E-11 3.96431775E-16 2
-5.64114605E+04-3.05943112E+01 1.03725766E+01 3.08574085E-02-6.72054772E-05 3
6.50145501E-08-2.30783252E-11-5.58695663E+04-9.97373501E+00-5.18816382E+04 4
16480-60-7
Fe2Cl6 (FeCl3)2 SIGMA=4 STATWT=1 IA=116.3664 IB=194.7424 IC=311.1088
NU=350,310,300,260,250,230,200,120,110(3),100,95,90,85,70,35,18 HF298=-654.38
+/- 8.4 kJ REF = JANAF 65 Max Lst Sq Error Cp @ 400 K 0.26%
Fe2CL6 J 6/65FE 2.CL 6. 0. 0.G 200.000 6000.000 B 324.41020 1
2.15645031E+01 4.62349015E-04-1.84952078E-07 3.20143043E-11-2.01002737E-15 2
-8.52432375E+04-5.86538185E+01 1.42211808E+01 4.35485968E-02-9.60390188E-05 3
9.37463081E-08-3.36051626E-11-8.41996265E+04-2.59244694E+01-7.87030865E+04 4
1317-60-8
Fe2O3 HEMATITE HF298(S)=-824.248 kJ Data from I. Barin Database 1989 to 960 K
and from Pankratz Bur Mines Bull 672,(1983),158 Max Lst Sq Error Cp @ 1300 K
0.01%
Fe2O3(S) Solid-A B /89FE 2.O 3. 0. 0.S 298.150 960.000 C 159.68820 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.52218166E-01 6.70757040E-02-1.12860954E-04 3
9.93356662E-08-3.27580975E-11-1.01344092E+05-6.15024507E+00-9.91336832E+04 4
Fe2O3(S) Solid-B g 1/01FE 2.O 3. 0. 0.S 960.000 1800.000 C 159.68820 1
1.65731962E+01 1.72136540E-03-1.92396010E-06 9.30825106E-10-1.66903100E-13 2
-1.04043235E+05-8.50919728E+01 1.72604275E+01-1.25903995E-04 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.04248826E+05-8.86853598E+01-9.91336832E+04 4
Fe2O3(S) Solid-C g 1/01FE 2.O 3. 0. 0.S 1800.000 6000.000 C 159.68820 1
1.71143988E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.04156858E+05-8.77954339E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-9.91336832E+04 4
10028-22-5
Fe2(SO4)3 Ferric Sulfate REF=JANAF 66 HF298=-617+/-0.4 kcal Max Lst Sq Error
Cp @ 300 K 0.1%
Fe2(SO4)3(S) J 6/66FE 2.S 3.O 12. 0.S 298.150 2000.000 C 399.88080 1
3.21679782E+01 3.18255291E-02-2.12063146E-05 7.43283219E-09-1.00125753E-12 2
-3.22888197E+05-1.58295305E+02 8.82508157E+00 9.99476078E-02-8.19719679E-05 3
1.74026812E-08 5.01536464E-12-3.17046908E+05-3.96149780E+01-3.10660809E+05 4
12011-67-5 or 12169-32-3 or 61027-57-4

Fe3C Triferrumcarbide HF298(S)=25.104 kJ Data from I. Barin database 1989.
Fe3C (S) Solid-A B /89C 1.FE 3. 0. 0.S 298.150 485.000 C 179.54600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 9.68770665E+00 1.04155445E-02-9.03325722E-07 3
7.59127519E-10 0.00000000E+00-3.25545652E+02-4.56881802E+01 3.01929999E+03 4
Fe3C (S) Solid-B B /89C 1.FE 3. 0. 0.S 485.000 1500.000 C 179.54600 1
1.29117933E+01 1.45677470E-03 5.11471347E-08-2.03130285E-11 2.64589235E-15 2
-1.62949142E+01-5.96219813E+01 1.28970825E+01 1.48707284E-03 3.83705751E-08 3
-2.70661902E-11 6.58822517E-15-1.15745541E+01-5.95430074E+01 3.01929999E+03 4
Fe3C (L) Liquid B /89C 1.FE 3. 0. 0.L 1500.000 2000.000 C 179.54600 1
1.46661913E+01-1.66080339E-04 1.41368457E-07-5.33048944E-11 7.51357777E-15 2
5.30022441E+03-6.59621815E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.01929999E+03 4
1309-38-2
Fe3O4 MAGNETITE HF298(s)=-1118.383 kJ Data from I Barin database 1989 to 850
K and from Pankratz Bur Mines Bul 672,(1983),160 and Westrum et al JCT 1,(1969),
Fe3O4(S) Solid-A B /89FE 3.O 4. 0. 0.S 298.150 850.000 C 231.53260 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.84450959E+00 4.39051578E-02 5.24676763E-05 3
-2.20801809E-07 1.74856371E-10-1.38015344E+05-2.38418082E+01-1.34509791E+05 4
Fe3O4(S) Solid-B g 1/01FE 3.O 4. 0. 0.S 850.000 1870.000 C 231.53260 1
8.42362953E+01-1.35489942E-01 1.09817004E-04-3.87847180E-08 5.22775385E-12 2
-1.61060501E+05-4.42636234E+02 8.01656571E+01-9.93203597E-02 4.41610956E-05 3
0.00000000E+00 0.00000000E+00-1.61839980E+05-4.29480191E+02-1.34509815E+05 4
Fe3O4(L) Liquid g 1/01FE 3.O 4. 0. 0.L 1870.000 6000.000 C 231.53260 1
2.41544000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.24286041E+05-1.11032727E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.34509815E+05 4
7440-56-4
Ge(S) REFERENCE ELEMENT Cubic crystal and Liquid. REF=gurvich 91. Max Lst Sq
Error Cp @ 200 K 0.24%.
Ge(cr) REF ELEMEN T 7/13GE 1. 0. 0. 0.S 200.000 400.000 B 72.61000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.69625116E-01 2.07261032E-02-5.84223548E-05 3
5.79975956E-08 0.00000000E+00-6.00036957E+02-1.89215352E+00 0.00000000E+00 4
Ge(cr) Ref Elemen T 5/14GE 1. 0. 0. 0.C 400.000 1211.000 B 72.61000 1
8.04437807E+00-1.38178737E-02 1.29070084E-05-3.89624779E-09 0.00000000E+00 2
-2.30850121E+03-3.95007375E+01 1.41278079E+00 8.68970806E-03-1.84462490E-05 3
1.81473176E-08-6.56629250E-12-6.77241879E+02-6.22852151E+00 0.00000000E+00 4
Ge(L) REF ELEMENT tpis91GE 1. 0. 0. 0.L 1211.400 6000.000 B 72.61000 1
3.31949808E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
3.27899339E+03-1.18613568E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-56-4
Ge Germanium Atomic levels Gurvich 91 HF298=367.8 +/- 1. kJ REF=Gurvich 91 &
Sugar 93 {HF298=372+/-8 kJ REF=Cox CODATA 84} Max Lst Sq Error Cp @ 1400.K
***1.10%***
Ge g 3/99GE 1. 0. 0. 0.G 200.000 6000.000 B 72.61000 1
4.09543586E+00-1.66977253E-03 7.42686403E-07-1.36626201E-10 8.89093239E-15 2
4.31784951E+04-2.48944874E+00 8.21613440E-01 2.06600188E-02-4.98247193E-05 3
4.81698319E-08-1.67861304E-11 4.34256135E+04 1.11758295E+01 4.42359201E+04 4
25778-62-6
Ge- Germanium anion Estimated by B. McBride HF298=245.4 kJ Based on Hotop &
Linenberger JPCRD 14,(1985),731 Max Lst Sq Error Cp @ 1200 K 0.035%
Ge- g 3/99GE 1.E 1. 0. 0.G 298.150 6000.000 B 72.61055 1
2.54660276E+00-5.00475156E-05 2.01656003E-08-3.50670292E-12 2.20879726E-16 2
2.87730229E+04 7.29129922E+00 3.18031178E+00-3.16004314E-03 5.93597664E-06 3
-5.07866472E-09 1.63585446E-12 2.86640374E+04 4.34869344E+00 2.95149732E+04 4
25884-11-1
GeBr Germanium Bromide SIGMA=1 Calculated from Gurvich's original table 1991.
HF298=137.44 kJ HF0=144.47 kJ Max Lst Sq Error Cp @ 700 K 0.14%
GeBr RUS 91GE 1.BR 1. 0. 0.G 200.000 6000.000 B 152.51400 1
5.37334408E+00-6.76936973E-04 2.44834869E-07-3.17858430E-11 1.25231490E-15 2
1.48281157E+04 2.07006807E-01 3.55872665E+00 3.55692441E-03-5.33454710E-07 3
-4.21585176E-09 2.54436386E-12 1.53226264E+04 9.65613413E+00 1.65299120E+04 4
24415-00-7
GeBr2 Germanium DiBronide SIGMA=2 STATWT=1 IAIBIC=165000. Nu=288,267,102
HF0=-46.+/-5kJ HF298=-60.963 REF=Gurvich 1991. Max Lst Sq Error Cp @ 400 K
0.21 %.
GeBr2 Rus 91GE 1.BR 2. 0. 0.G 200.000 6000.000 B 232.41800 1
6.88516604E+00 1.21917413E-04-4.87714621E-08 8.44224690E-12-5.30054609E-16 2
-9.41426303E+03-9.38759565E-01 4.95506908E+00 1.14288300E-02-2.51749286E-05 3
2.45541548E-08-8.79690109E-12-9.13939058E+03 7.66723245E+00-7.33210941E+03 4
57147-09-8
GeBr3 Germanium TriBomo SIGMA=3 STATWT=2 IAIBIC=1700000. Nu=330(2),280,
150,110(2) HF298=-119.031 +/-50. kJ HF0=-96.164 kJ REF=Gurvich 1991 Max
GeBr3 RUS 91GE 1.BR 3. 0. 0.G 200.000 6000.000 B 312.32200 1
9.76493341E+00 2.49387982E-04-9.97238821E-08 1.72573376E-11-1.08331733E-15 2
-1.72888982E+04-1.21585258E+01 5.95663141E+00 2.23501022E-02-4.89008509E-05 3
4.74893514E-08-1.69644626E-11-1.67392586E+04 4.86495514E+00-1.43160942E+04 4
13450-92-5
GeBr4 Germanium TetraBromide SIGMA=12 STATWT=1 IAIBIC=6090000. Nu=335.1(3),
235.7,111.1(3),74.7(2) HF298=-291+/-6. kJ HF0=-261.287 kJ REF=Gurvich 1991.
GeBr4 RUS 91GE 1.BR 4. 0. 0.G 200.000 6000.000 B 392.22600 1
1.26993588E+01 3.18891973E-04-1.27501775E-07 2.20626094E-11-1.38489060E-15 2
-3.88643283E+04-2.49634414E+01 7.87919568E+00 2.82172586E-02-6.16193016E-05 3
5.97669067E-08-2.13326327E-11-3.81660434E+04-3.40153686E+00-3.49990559E+04 4
21110-21-4
GeCl Germanium Chlorid SIGMA=1 STATWT=2 From Gurvich's original table. 1991
HF298=69.03+/-18. kJ HF0=68.66 kJ {HF298=106.9 kJ REF=Wang & Zhang JPC A 108,
(2004),10346-353} Max Lst Sq Error Cp @ 400 K & 1300 K 0.17%.
GeCL A 1/05GE 1.CL 1. 0. 0.G 200.000 6000.000 B 108.06270 1
5.17762971E+00-4.66039986E-04 1.42197756E-07-1.05389955E-11 6.01746946E-17 2
6.69935596E+03 5.74624469E-03 2.72444852E+00 8.95175345E-03-1.25463066E-05 3
6.75349002E-09-1.04007672E-12 7.19016201E+03 1.18835382E+01 8.30234313E+03 4
10060-11-4
GeCl2 Germanium Dichloride singlet SIGMA=2 STATWT=1 IA=11.8266 IB=32.4945
IC=45.3209 Nu=393,374,152 HF298=-166.9 kJ HF0=-166.39 kJ REF=Wang & Zhang
JPC A 108,(2004),10346-353 {HF298=-171. +/-5. kJ REF=Gurvich 1991)} Max Lst
GeCl2 singlet A 1/05GE 1.CL 2. 0. 0.G 200.000 6000.000 B 143.51540 1
6.79351478E+00 2.18561190E-04-8.72823862E-08 1.50910985E-11-9.46763902E-16 2
-2.21563223E+04-3.25039811E+00 3.84255008E+00 1.67529188E-02-3.57118572E-05 3
3.40926252E-08-1.20372990E-11-2.17097912E+04 1.00619837E+01-2.00733417E+04 4
158965-68-5 ??
GeCl2 Germanium Dichloride triplet SIGMA=2 STATWT=3 IA=7.1869 IB=41.5489
IC=48.7357 Nu=394,346,108 HF298=102.3 kJ HF0=102.53 kJ REF=Wang & Zhang
JPC A 108,(2004),10346-353 Max Lst Sq Error Cp @ 400 K 0.24%
GeCL2 triplet A 1/05GE 1.CL 2. 0. 0.G 200.000 6000.000 B 143.51540 1
6.81293089E+00 1.98046120E-04-7.90981674E-08 1.36770236E-11-8.58091771E-16 2
1.02206003E+04-1.95991296E+00 4.11512740E+00 1.53508236E-02-3.27831640E-05 3
3.13344673E-08-1.10725565E-11 1.06275124E+04 1.02027699E+01 1.23037918E+04 4
13569-55-6
GeCl3 Germanium Trichloride SIGMA=3 STATWT=2 IA=IB=40.4236 IC=72.7468
NU=401(2),362,159,126(2) HF298=-234.4 kJ HF0=-233.692 kJ REF=Wang & Zhang
JPC A 108,(2004),10346-353 {HF0=-266.102 +/-50. kJ REF=Gurvich 1979 (error in
1991)} Max Lst Sq Error Cp @ 400 K 0.30%
GeCL3 Wang & Z A 1/05GE 1.CL 3. 0. 0.G 200.000 6000.000 B 178.96810 1
9.66739396E+00 3.52083734E-04-1.40609944E-07 2.43120518E-11-1.52528179E-15 2
-3.11661085E+04-1.46964485E+01 4.87749855E+00 2.72689732E-02-5.82615423E-05 3
5.57079208E-08-1.96911957E-11-3.04439818E+04 6.89576825E+00-2.81916794E+04 4
10038-98-9
GeCl4 Germanium Tetrachloride SIGMA=12 STATWT=1 IA=IB=IC=70.6231 Nu=125(3),
171.2(3),396.9,459(3) HF298=-500.9 +/-5.0 kJ HF0=-498.55 kJ REF=Wang &
Zhang JPC A 108,(2004),10346-353 {HF0=-500. +/-10. kJ REF=Gurvich 1991} Max
GeCL4 Wang & A 1/05GE 1.CL 4. 0. 0.G 200.000 6000.000 B 214.42080 1
1.24258326E+01 6.06654290E-04-2.42012844E-07 4.18147899E-11-2.62205604E-15 2
-6.40524947E+04-2.93922591E+01 4.88842695E+00 4.18964270E-02-8.77843613E-05 3
8.28593113E-08-2.90301372E-11-6.28780637E+04 4.80674244E+00-6.01839435E+04 4
13637-65-5
GeH3Cl Chlorogermane SIGMA=2 STATWT=1 IA=1.0766 IB=IC=19.8078 Nu=422,602(2),
848,874(2),2120,2129(2) HF298=57.7 kJ HF0=67.63 kJ REF=Wang & Zhang JPC A
108,(2004),10346-353 Max Lst Sq Error Cp @ 1300 K 0.59%
GeH3Cl A 1/05GE 1.H 3.CL 1. 0.G 200.000 6000.000 B 111.08652 1
7.05170839E+00 5.69805692E-03-2.14367790E-06 3.56659527E-10-2.17964076E-14 2
4.17257822E+03-1.06064602E+01 1.12153499E+00 2.60156187E-02-3.16506126E-05 3
2.16972347E-08-6.24282523E-12 5.68867761E+03 1.92353641E+01 6.93967534E+03 4
7782-65-2
GeH4 Germanium Tetrahydride SIGMA=12 STATWT=1 IA=IB=IC=1.0505 Nu=819(3),
931(2),2106,2114(3) HF298=90.3+/-2. kJ REF=Wang & Zhang JPC A 108,(2004),
10346-353 {HF298=90.59+/-2 REF=Gunn Green JPC 65,(1961),779} Max Lst Sq Error
Cp @ 1300 K 0.65%
GeH4 A 1/05GE 1.H 4. 0. 0.G 200.000 6000.000 B 76.64176 1
5.41474159E+00 7.24155154E-03-2.71818301E-06 4.51535021E-10-2.75635275E-14 2
8.46356611E+03-7.83419271E+00 2.54992789E+00 7.13885765E-03 1.43758337E-05 3
-2.33592977E-08 9.65676013E-12 9.69756465E+03 9.02678812E+00 1.08605318E+04 4
12025-32-0
GeS (s) Germanium Monosulfide Solid From Table of O'Hare & Curtis JCT 27,(1995),
643 HF298=-61.2+/-1.2 kJ Max Lst Sq Error Cp @ 400 K 0.37%
GeS(s) T10/12GE 1.S 1. 0. 0.G 200.000 930.000 C 104.67600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.74690262E+00 1.92055484E-02-4.27452479E-05 3
4.57666680E-08-1.78745946E-11-8.73699339E+03-1.17960072E+01-7.36002482E+03 4
12025-32-0
GeS Germanium Monosulfide SIGMA=1 STATWT=2 Be=0.18866 We=577.41 WeXe=1.657
ALFAE=7.574E-4 De=8.06E-8 T0=21986 Be=0.18866 We=388.9 WeXe=1.35
De=8.06E-8 HF298=106.09+/-3 kJ REF=O'Hare & Curtis JCT 27,(1995),643 Max Lst
Sq Error Cp @ 900 & 1200 K 0.06%
GeS T10/12GE 1.S 1. 0. 0.G 200.000 6000.000 B 104.67600 1
4.28047398E+00 2.89388180E-04-1.17808888E-07 2.25879711E-11-1.36411854E-15 2
1.15231957E+04 4.43685469E+00 2.73200768E+00 7.57876715E-03-1.36729169E-05 3
1.15657364E-08-3.73031714E-12 1.18053453E+04 1.17059782E+01 1.28570415E+04 4
12025-34-2
GeS2 solid, liquid calculated by B. McBride from Gurvich's 1991 data.
HF298=-127.8+/-1. kJ REF=O'Hare & Curtis JCT 27,(1995),643 {HF298=121.5+/-5.
kJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 200 K 0.21%
GeS2(II)(s) T10/12GE 1.S 2. 0. 0.S 200.000 298.150 B 136.74200 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.70310910E+00 1.07286252E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.72498035E+04-1.87377303E+01-1.53707194E+04 4
GeS2(II)(s) T10/12GE 1.S 2. 0. 0.S 298.150 1113.000 B 136.74200 1
4.77714412E+00 7.12601144E-03-2.73499964E-06 0.00000000E+00 0.00000000E+00 2
-1.67479377E+04-1.72095663E+01 5.26457349E+00 1.58411168E-02-3.14864263E-05 3
3.00354963E-08-1.04866044E-11-1.74206641E+04-2.23061822E+01-1.53707194E+04 4
GeS2(L) T10/12GE 1.S 2. 0. 0.L 1113.000 6000.000 B 136.74200 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.96964788E+04-6.00645010E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.53707194E+04 4
12025-34-5
GeS2 (G) linear molecule SIGMA=2 STATWT=1 IB=42.09 Nu=655,465,126(2)
HF298=112.+/-20. kJ REF=O'Hare & Curtis JCT 27,(1995),643 {HF298=118.8+/-20.
kJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 700 & 1200 K 0.13%.
GeS2 linear HF T10/12GE 1.S 2. 0. 0.G 200.000 6000.000 B 136.74200 1
7.11176839E+00 4.07098061E-04-1.61677389E-07 2.78517925E-11-1.74291279E-15 2
1.12337009E+04-8.46947519E+00 3.64176300E+00 1.72530316E-02-3.26203702E-05 3
2.86245497E-08-9.51567612E-12 1.18539160E+04 7.73013640E+00 1.34704270E+04 4
12596-05-3
G2 Germanium Dimer Calculated by B.McBride from tables of Gurvich 1991.
Ge2 tpis91GE 2. 0. 0. 0.G 200.000 6000.000 B 145.22000 1
5.26955667E+00-7.11013511E-04 3.78226779E-07-6.21360854E-11 3.13534709E-15 2
5.52352616E+04 1.14678200E+00 1.86915017E+00 2.07355386E-02-4.51128767E-05 3
4.06077025E-08-1.32217454E-11 5.55536097E+04 1.56845649E+01 5.67079634E+04 4
51682-04-3
Ge2S2 Cyclo (GeS)2 Calculated from table by O'Hare & Curtis JCT 27.(1995),643
extrapolated from 1600 K using Wilhoit polynomials. HF298=107.9+/-7. kJ Max Lst
Sq Error Cp @ 1900 K 0.23%
Ge2S2 T10/12GE 2.S 2. 0. 0.G 200.000 5000.000 D 209.35200 1
9.62310007E+00 4.73162645E-04-2.08100896E-07 3.82977459E-11-2.50935917E-15 2
9.99681426E+03-1.43634453E+01 9.74200876E+00-8.88870728E-03 3.42327697E-05 3
-4.24199785E-08 1.72578575E-11 1.02410460E+04-1.32057358E+01 1.29773132E+04 4
12385-13-6
H HF0=211.801 KJ REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS
Sec 6 1972 p. A1 I. {HF298=217.998+/-8.E-7 REF=ATcT A}
H L 6/94H 1 0 0 0G 200.000 6000.000 A 1.00794 1
0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.25473660E+05-0.44668285E+00 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.25473660E+05-0.44668285E+00 0.26219035E+05 4
12408-02-5
H+ HF298=1536.246 kJ HF0=1528.085 kJ REF=Moore NSRDS-NBS 3, SEC6, 1972.
{HF298=1536.24+/-7.E-6 kJ REF=ATcT C} Max Lst Sq Error N/A
H+ g10/00H 1.E -1. 0. 0.G 298.150 6000.000 B 1.00739 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
1.84021488E+05-1.14064664E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.84021488E+05-1.14064664E+00 1.84766863E+05 4
12184-88-2
H- HF298=139.03+/-0.001 kJ HF0=132.834 kJ REF=JANAF 1982 HF298=139.03+/-1.E-5
kJ REF=ATcT C 2011
H- L/7/88H 1E 1 0 0G 298.150 6000.000 B 1.00849 1
0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.15976167E+05-0.11390139E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.15976167E+05-0.11390139E+01 0.16721542E+05 4
10034-85-2
HI HYDROIODIC ACID SIGMA=1 Be=6.512 WE=2309.06 WEXE=39.73 ALPHAE=0.1715
HF298=26.558+/-0.047 kJ REF=ATcT A 2005 {HF298=26.47+/-0.03 kJ REF=ATcT C 2011
HF298=26.359+/-0.21 kJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.29%
HI j 9/61H 1.I 1. 0. 0.G 200.000 6000.000 127.91241 1
2.97348457E+00 1.43564535E-03-5.02266380E-07 8.15769578E-11-4.90179013E-15 2
2.25405142E+03 7.52526168E+00 3.55499590E+00-3.48919962E-04 2.02666229E-07 3
1.78572096E-09-1.21092442E-12 2.14501374E+03 4.67388039E+00 3.19417500E+03 4
14332-28-6
HNO NITROGEN OXIDE-HYDRIDE Nitrosyl hydride HN=O STATWT=1 SIGMA=1 A0=18.476
B0=1.411 C0=1.306 NU=2684,1501,1565 DJ=.4050E-5 DJK=.98E-4 DK=.4485E-2
T0=6280 STATWT=3 A0=22.156 B0=1.325 C0=1.242 NU=2850,992,1468
T0=13154.4 STATWT=1 A0=22.156 B0=1.325 C0=1.242 NU=2854,981,1421
REF=Jacox (1988) HF298=106.842+/-0.125 kJ REF=ATcT A {HF298=106.9+/-0.1 kJ
REF=ATcT C 2011; HF0=105.+/-10.5 kJ REF=Gurvich 1989} Max Lst Sq Error Cp
@ 6000 K 0.91%
HNO ATcT/AH 1.N 1.O 1. 0.G 200.000 6000.000 A 31.01408 1
3.16598124E+00 2.99958892E-03-3.94376786E-07-3.85344089E-11 7.07602668E-15 2
1.17726311E+04 7.64511172E+00 4.53525574E+00-5.68543377E-03 1.85198540E-05 3
-1.71881225E-08 5.55818157E-12 1.16183003E+04 1.74315886E+00 1.28500657E+04 4
63559-87-5
HNO+ cation SIGMA=1 STATWT=2 IA=0.1143 IB=1.8418 IC=1.4310 Nu=2834,2066,
1104 REF=Burcat G3B3 HF298=1095.75+/-0.68 kJ REF=ATcT C 2011 thermal electron
{HF298=1099.87+/-8. kJ REF=Burcat G3B3 thermal electron conv} max Lst Sq Error
Cp @ 6000 K 0.43%.
HNO+ T 1/12N 1.O 1.H 1.E -1.G 298.150 6000.000 B 31.01353 1
3.32865168E+00 3.27981935E-03-1.17970497E-06 1.90465870E-10-1.13982433E-14 2
1.30604850E+05 6.89923339E+00 3.95012548E+00-9.32993253E-04 7.00686170E-06 3
-6.22949349E-09 1.81333324E-12 1.30600970E+05 4.40957730E+00 1.31787682E+05 4
66057-02-1
HNO- anion SIGMA=1 STATWT=2 IA=0.1630 IB=2.3751 IC=2.5381 Nu=2503,1442,
1188 REF=Burcat G3B3 HF298=70.91+/-1.13 kJ REF=ATcT C 2011 thermal elecron
{HF298=74.5+/-1.5 kJ REF=Ellis & Ellison JCP 78,(1983),6541; HF298=79.67+/-8.
kJ REF=Burcat G3B3 thermal electron conv.} Max Lst Sq Error Cp @ 1300 K 0.47%.
HNO- T 1/12N 1.O 1.H 1.E 1.G 298.150 6000.000 B 31.01463 1
3.83435858E+00 2.96604789E-03-1.10047343E-06 1.81427145E-10-1.10175963E-14 2
7.11126666E+03 4.47622754E+00 4.09790091E+00-3.08213698E-03 1.51570512E-05 3
-1.56369630E-08 5.33449048E-12 7.33813782E+03 4.51158388E+00 8.52846409E+03 4
7782-77-6
HNO2 NITROUS ACID HONO STATWT=1 SIGMA=1 A0=3.0783 B0=.41663 C0=.36698
NU=3588,1699,1265,791,593,540 T0=140. STATWT=1 SIGMA=1 A0=2.7899
B0=.43796 C0=.37856 NU=3424,1640,1261,853,608,638 REF=Gurvich 1989/McBride
HF298=-78.70+/-0.08 kJ equil REF=ATcT C 2011 {HF0=-72.8 kJ REF=Gurvich 89;
HF298=-77.608+/-0.37 kJ cis HF298=-79.188+/-0.08 kJ trans} Max Lst Sq Error
Cp @ 6000 K 0.32 %.
HNO2 equil ATcT T 9/11H 1.N 1.O 2. 0.G 200.000 6000.000 B 47.01348 1
5.79182717E+00 3.65162554E-03-1.29293390E-06 2.06892796E-10-1.23154749E-14 2
-1.15953895E+04-4.05538852E+00 3.21415915E+00 8.12778066E-03 1.65998916E-06 3
-9.52814708E-09 4.87131424E-12-1.07830727E+04 9.82200056E+00-9.46538040E+03 4
7782-77-6
HONO trans Nitrous acid SIGMA=1 STATWT=1 IA=0.9077 IB=6.681 IC=7.5887
Nu=3703,1795,1324,864,630.5,596 REF=Burcat G3B3 HF298=-79.190+/-0.077 kJ
REF=Ruscic ATcT D 2013 {HF298=-79.617+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.31%.
HONO trans T 2/14H 1.N 1.O 2. 0.G 200.000 6000.000 B 47.01348 1
5.59069580E+00 3.76633148E-03-1.32079549E-06 2.10072062E-10-1.24546207E-14 2
-1.16009741E+04-3.66793086E+00 2.55834541E+00 1.11295585E-02-5.09304078E-06 3
-2.76314117E-09 2.40212731E-12-1.07324351E+04 1.21891248E+01-9.52431352E+03 4
80371-48-8
HNO2+ Nitrous acid cation trans & Equil. SIGMA=1 STATWT=2 IA=0.5453
IB=6.8697 IC=7.4150 Nu=3451,1856,1355,1075,643,635 REF=Burcat G3B3
HF298=983.44+/-1.58 kJ REF=ATcT C 2011 {HF298=985.72+/-8. kJ REF=Burcat G3B3}
HNO2+ trans & eq T 9/11N 1.H 1.O 2.E -1.G 298.150 6000.000 B 47.01293 1
5.24760858E+00 4.19307047E-03-1.50045808E-06 2.41771194E-10-1.44597000E-14 2
1.16280757E+05-1.44812881E+00 2.40360893E+00 1.12705764E-02-6.80415913E-06 3
6.19823094E-10 6.77683221E-13 1.17120962E+05 1.34728164E+01 1.18279971E+05 4
24388-53-2
HNO2- Nitrous acid anion trans SIGMA=1 STATWT=2 IA=1.1766 IB=8.9280
kJ REF=ATcT C 2011 {HF298=-117.39+/-1.87 kJ cis trans equil REF=ATcT C 2011;
HF298=-121.58+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.20%.
HNO2- trans T 9/11N 1.H 1.O 2.E 1.G 298.150 6000.000 B 47.01403 1
6.66427899E+00 2.71998052E-03-9.22656612E-07 1.43322822E-10-8.35348067E-15 2
-1.63040662E+04-6.42100983E+00 3.97342750E+00 1.26098417E-02-1.53211438E-05 3
9.93126697E-09-2.59682007E-12-1.56879423E+04 6.86058484E+00-1.40597582E+04 4
80371-48-8
HNO2+ Nitrous acis cation cis SIGMA=1 STATWT=2 IA=0.6005 IB=6.8089 IC=7.4094
Nu=3319.5,1802,1409,1097,622,590 REF=Burcat G3B3 HF298=1014.71+/-1.76 kJ
@ 1300 K 0.41%.
HNO2+ cis T 9/11N 1.H 1.O 2.E -1.G 298.150 6000.000 B 47.01293 1
5.24582502E+00 4.24855501E-03-1.53231769E-06 2.48152617E-10-1.48917039E-14 2
1.20041421E+05-1.39823352E+00 2.63705708E+00 1.02578309E-02-5.14296401E-06 3
-5.04116059E-10 9.47515288E-13 1.20844686E+05 1.24286986E+01 1.22040866E+05 4
24383-53-2
HNO2- Nitrous acid anion cis HONO- cis SIGMA=1 STATWT=2 IA=1.3201 IB=7.7686
kJ REF=ATcT C 2011 {HF298=-117.96+/-8. kJ REF=Burcat G3B3} max Lst Sq Error
Cp @ 0.22%
HNO2- cis HF2 T 9/11N 1.H 1.O 2.E 1.G 298.150 6000.000 B 47.01403 1
6.53436154E+00 2.86426741E-03-9.81472905E-07 1.53594828E-10-9.00146635E-15 2
-1.65049529E+04-6.52571327E+00 3.45830510E+00 1.35051575E-02-1.53061676E-05 3
9.02455819E-09-2.12010378E-12-1.57699636E+04 8.81517689E+00-1.42570037E+04 4
7697-37-2
HNO3 NITRIC ACID STATWT=1 SIGMA=2 A0=.4339999 B0=.403609 C0=.2088327
Ir=.1329 v(0)=1134.4 cm-1 ROSYM=2 NU=3550,1710,1326,1303.5,879,647,
580,763 HF0=-124.57 kJ HF298 =134.3+/-0.5 kJ REF=Dorofeeva JPCRD 32,(2003),879
{HF298=-134.161+/-0.18 kJ REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.49 %
HNO3 T 8/03H 1.N 1.O 3. 0.G 200.000 6000.000 B 63.01288 1
8.03098942E+00 4.46958589E-03-1.72459491E-06 2.91556153E-10-1.80102702E-14 2
-1.93138183E+04-1.62616537E+01 1.69329154E+00 1.90167702E-02-8.25176697E-06 3
-6.06113827E-09 4.65236978E-12-1.74198909E+04 1.71839838E+01-1.61524852E+04 4
78001-28-2
HNO3+ cation SIGMA=1 STATWT=2 IA=5.9977 IB=7.1868 IC=13.1845 Ir=0.1329
ROSYM=1 V(3)=1134.4 cm-1 Nu=3437,1545,1382,1129,871,705,577.5,470
HF298=1026.247+/-0.692 kJ REF=ATcT A 2005 {HF298=1027.77+/-8. kJ REF=Burcat
G3B3} Max Lst Sq Error Cp @ 1300 K 0.32
HNO3+ T 3/10N 1.H 1.O 3.E -1.G 298.150 6000.000 B 63.01233 1
8.06529009E+00 3.96593251E-03-1.43322652E-06 2.32588449E-10-1.39834751E-14 2
1.20456489E+05-1.38133738E+01 6.96074695E-01 3.08976457E-02-4.05429233E-05 3
2.68504727E-08-7.08466882E-12 1.22156079E+05 2.26095412E+01 1.23428440E+05 4
26404-66-0
HNO4 PeroxyNitric Acid HOONO2 SIGMA=1 STATWT=1 IA=7.053 IB=18.174 IC=24.922
Nu=3649,1833,1454,1373,999,812,733,660.5,464,368,298,148.5 HF298=-13.605+/-2.
HNO4 HOONO2 Perox T 2/16H 1.N 1.O 4. 0.G 200.000 6000.000 B 79.01228 1
9.75692716E+00 5.63667100E-03-2.05043239E-06 3.34256715E-10-2.01600097E-14 2
-1.05073977E+04-2.26938087E+01 2.44847749E+00 2.85012019E-02-2.93784944E-05 3
1.50460407E-08-2.95996331E-12-8.61184484E+03 1.44216960E+01-6.84626274E+03 4
881996-78-7
HNO4+ PeroxyNitric acid cation HOONO2+ SIGMA=1 STATWT=2 IA=7.6636
IB=22.7192 IC=30.3828 Nu=3460,2260,1432,1381,1248,615,577,424,377,247.5,152,81
HNO4+ HOONO2+ T 2/16O 4.H 1.N 1.E -1.G 298.150 6000.000 B 79.01173 1
9.73629682E+00 5.62115548E-03-2.03349987E-06 3.30026695E-10-1.98360339E-14 2
1.07112046E+05-1.91059224E+01 4.92273109E+00 2.10987915E-02-2.23921493E-05 3
1.35139713E-08-3.50920143E-12 1.08374897E+05 5.32439359E+00 1.10607600E+05 4
3352-57-6
OH HYDROXYL RADICAL T0=0 STATWT=2 WE=3738 WEXE=-84.88 WEYE=0.54 B0=18.550
T0=139.7 STATWT=2 T0=32403 STATWT=2 WE=3184.3 WEXE=97.845 BE=17.355 REF=Poly-
nomials were calculated directly from Gurvich's Tables wich are direct summation,
HF298=37.3+/-0.3 kJ HF0=37.1+/-0.3 kJ REF=Ruscic et al JPC 106,(2002),2727.
Ruscic et al JPCRD 2005 {HF298=37.5+/-0.03 kJ REF=ATcT B} Max Lst Sq Error
Cp @ 1200 K 0.28%
OH HYDROXYL RADI IU3/03O 1.H 1. 0. 0.G 200.000 6000.000 A 17.00734 1
2.83853033E+00 1.10741289E-03-2.94000209E-07 4.20698729E-11-2.42289890E-15 2
3.69780808E+03 5.84494652E+00 3.99198424E+00-2.40106655E-03 4.61664033E-06 3
-3.87916306E-09 1.36319502E-12 3.36889836E+03-1.03998477E-01 4.48615380E+03 4
3352-57-6
OH A 2Sigma+ (excited) Sigma=1 STATWT=2 T0=32440.6 We=3178.86 WeXe=92.917
WeYe=-1.7915 WeZe=0.32362 WX4=-0.03585 Be=17.358 ALPHAE=0.7868 De=20.39E-04
HF298=430.50 kJ REF=Huber & Herzberg Molec Spectra Molec Struct IV 1979. p.508.
OH A 2Sigma+ ATcT AO 1.H 1. 0. 0.G 200.000 6000.000 B 17.00734 1
2.75582920E+00 1.39848756E-03-4.19428493E-07 6.33453282E-11-3.56042218E-15 2
5.09751756E+04 5.62581429E+00 3.46084428E+00 5.01872172E-04-2.00254474E-06 3
3.18901984E-09-1.35451838E-12 5.07349466E+04 1.73976415E+00 5.17770741E+04 4
12259-29-9
OH+ HYDROXIL POSITIVE ION FROM ORIGINAL DATA HF298=1299.213 kJ HF0=1292.987 kJ
REF=Gurvich 89 {HF298=1299.197+/-0.035 kJ REF=ATcT C 2011} Max Lst Sq Error Cp
@ 1200 K 0.07%.
OH+ g 4/02O 1.H 1.E -1. 0.G 298.150 6000.000 A 17.00679 1
2.68358996E+00 1.57006435E-03-5.39972815E-07 9.37643877E-11-5.70068067E-15 2
1.55479296E+05 6.44375894E+00 3.50502572E+00 2.41313747E-04-1.42200948E-06 3
2.64780232E-09-1.17038711E-12 1.55210676E+05 1.97907627E+00 1.56258541E+05 4
14280-30-9
OH- HYDROXIL ION FROM ORIGINAL DATA HF298=-145.256 kJ REF=Gurvich 78,89
{HF298=-145.24+/-0.03 kJ REF=ATcT C} Max Lst Sq Error Cp @ 1200 K 0.28%.
OH- g 4/02O 1.H 1.E 1. 0.G 298.150 6000.000 A 17.00789 1
2.80023747E+00 1.13380509E-03-2.99666184E-07 4.01911483E-11-1.78988913E-15 2
-1.82535298E+04 4.69394620E+00 3.43126659E+00 6.31146866E-04-1.92914359E-06 3
2.40618712E-09-8.66679361E-13-1.85085918E+04 1.07990541E+00-1.74702052E+04 4
13817-06-6
HPO PHOSPHORUS OXYHYDRIDE T0=0 SIGMA=1 STATWT=1 A0=8,850 B0=0.703
C0=0.649 NU=2095,1188.04,985.54 T0=19032.778 A0=8.369 B0=0.643 C0=0.594
STATWT=1 SIGMA=1 Nu=2100,857.7,565.6 REF=Jacox Webbook HF298=-22.4+/-1 kcal
REF=Haworth & Bacskay JCP 117,(2002),11175 {HF298=-21.3+/-2. kcal REF=Burcat
G3B3; HF0=-53.+/-40. kJ REF=Gurvich 1989} Max Lst Sq Error Cp @ 6000 K 0.37%
HPO T11/12H 1.P 1.O 1. 0.G 200.000 6000.000 B 47.98110 1
4.37304891E+00 2.64281390E-03-1.05664065E-06 1.87785142E-10-1.17888051E-14 2
-1.28840223E+04 2.24317064E+00 4.13953017E+00-3.75644462E-03 2.10092493E-05 3
-2.45887613E-08 9.33164494E-12-1.24807211E+04 5.14556489E+00-1.12720533E+04 4
62803-12-7
S-OH RADICAL STATWT=2 SIGMA=1 IA=0.1222028 IB=5.0098556 IC=5.132059
REF=Melius S9 NU=3700,1176,830 REF=Wang & Wilson JPC 109,(2005),7187
HF298=-1.6+/-0.5. kcal REF=Denis CPL 402,(2005),289 {HF298=-1.062+/-1.9 kcal
REF=Burcat G3B3 calc; HF298=-4.994+/-2.1 kcal REF=C. Melius BAC/MP4 DATABASE,
S8 Problematic specie!} Max Lst Sq Error Cp @ 400 K 0.35%
S-OH T04/07S 1.O 1.H 1. 0.G 200.000 6000.000 B 49.07334 1
4.37246017E+00 2.01398865E-03-6.50854476E-07 9.74413078E-11-5.52225169E-15 2
-2.28578181E+03 3.13657231E+00 3.69440567E+00 3.94327613E-04 1.10155102E-05 3
-1.63102588E-08 7.03352877E-12-1.99257018E+03 7.31635620E+00-8.05146665E+02 4
1391971-96-2
SOH+ cation STATWT=1 SIGMA=2 IA=0.1238 IB=4.6462 IC=4.7700 Nu=3410,1206,
1033 REF=Burcat B3LYP/6-31G(d) HF298=963.3+/-2. kJ Thermal Electr REF=Denis
Molecular Physics 108,(2010),1739 Max Lst Sq Error Cp @ 6000 K 0.25%.
SOH+ S-OH+ T 4/15H 1.S 1.O 1.E -1.G 298.150 6000.000 B 49.07279 1
4.10715773E+00 2.38751028E-03-8.15011854E-07 1.27019603E-10-7.41602328E-15 2
1.15154360E+05 3.71585011E+00 3.23465657E+00 3.15567732E-03 2.58663370E-06 3
-5.74471782E-09 2.56700996E-12 1.15461945E+05 8.58752409E+00 1.16579329E+05 4
62470-71-7
HS=O RADICAL STATWT=2 SIGMA=1 IA=0.272571 IB=4.331163 IC=4.603734
REF=Melius S8 NU=1026,1164,2271 REF=Wang & Wilson JPC 109,(2005),7187
HF298=-5.2+/-0.5 kcal REF=Denis CPL 402,(2005),289 {HF298=-4.442+/-1.9 kcal
REF=Burcat G3B3 calc HF298=-1.143+/-1.37 kcal REF=C. MELIUS BAC/MP4 Database
S9; HF298=5.0 kcal REF=Benson 1979 Problematic specie} Max Lst Sq Error Cp @
6000 K 0.40%
HSO HS=O T04/07H 1.S 1.O 1. 0.G 200.000 6000.000 B 49.07334 1
4.34724125E+00 2.53372236E-03-9.51430950E-07 1.58095446E-10-9.65294637E-15 2
-4.20893834E+03 3.15887502E+00 4.13565093E+00-3.69243127E-03 2.05169784E-05 3
-2.40530656E-08 9.17084270E-12-3.82371653E+03 5.88770120E+00-2.61672666E+03 4
74093-36-0
HSO+ Sulfur+ Hydrooxo radical cation SIGMA=1 STATWT=1 IA=0.2878 IB=3.9077
IC=4.1956 nu=2452,1239,1100.5 HF298=943.589+/-8 kJ Burcat G3B3 Thermal Electr
{HF298=941.7+/-2. kJ REF=Denis Molecular Physics 108,(2010),1737} Max Lst
Sq Error Cp @ 1300 K 0.44%.
HSO+ HS=O catio T 4/15H 1.S 1.O 1.E -1.G 298.150 6000.000 B 49.07279 1
4.11673876E+00 2.71149290E-03-1.00842507E-06 1.66516663E-10-1.01233667E-14 2
1.11982157E+05 3.70022449E+00 3.63835274E+00 8.39785982E-05 9.37702213E-06 3
-1.11826840E-08 4.05953038E-12 1.12335854E+05 7.20524218E+00 1.13487024E+05 4
N/A
HSO- HS=O anion SIGMA=1 STATWT=1 IA=0.2813 IB=4.7695 IC=5.0508 Nu=2044,
997,819 HF298=-147.265+/-8. kJ REF=Burcat G3B3 Thermal Electron Max Lst Sq
Error Cp @ 1300 K 0.39%.
HSO- HS=O anion T 4/15H 1.S 1.O 1.E 1.G 298.150 6000.000 B 49.07389 1
4.77733467E+00 2.15979749E-03-8.19624088E-07 1.37131066E-10-8.41232606E-15 2
-1.94194825E+04 2.95448770E-01 2.91835230E+00 6.29104100E-03-3.12539821E-06 3
-4.82130967E-10 6.44362682E-13-1.88332700E+04 1.02017145E+01-1.77118074E+04 4
13670-17-2
HOT MonoTritium Water SIGMA=1 STATWT=1 IA=0.12932 IB=0.43003 IC=0.55935
Nu=3793,2309,1423 HF298=-60.029+/-2. kcal REF=Burcat G3B3 Approximate poly-
nomial calc Max Lst Sq Error Cp @ 6000 K 0.29%.
HOT Water-T1 T 9/12H 1.O 1.T 1. 0.G 200.000 6000.000 D 20.02339 1
2.97982453E+00 3.20125684E-03-1.06442575E-06 1.62734610E-10-9.36711576E-15 2
-3.12157015E+04 6.47081170E+00 4.28946460E+00-3.14346169E-03 1.02329464E-05 3
-8.74041156E-09 2.63148538E-12-3.14211570E+04 4.27673317E-01-3.02075932E+04 4
3170-83-0
HO2 RADICAL GROUND STATE STATWT=2 A0=20.356 B0=1.118 C0=1.056 NU=3436.2,
1391.75,1097.63 EXCITED STATE T0=7029.684 A0=20.486 B0=1.021 C0=0.968
NU=3268.5,1285,929.068 STATWT=2 REF=JACOX JPCRD 17, (1988) P.269 HF298=12.296
+/-0.25 REF=ATcT A {HF298=12.27+/-0.16 kJ REF=ATcT B; HF298=12.55 kJ
REF=Hills & Howard J. CHEM. PHYS 81,(1984),4458; HF298=-12.41 +/-0.58 kJ
REF=Karton, Parthiban, Martin JPC A 2009} Max lst Sq Error Cp @ 700 K 0.27%
HO2 T 1/09H 1.O 2. 0. 0.G 200.000 5000.000 B 33.00674 1
4.17228741E+00 1.88117627E-03-3.46277286E-07 1.94657549E-11 1.76256905E-16 2
3.10206839E+01 2.95767672E+00 4.30179807E+00-4.74912097E-03 2.11582905E-05 3
-2.42763914E-08 9.29225225E-12 2.64018485E+02 3.71666220E+00 1.47886045E+03 4
71722-67-3
HO2+ cation SIGMA=1 STATWT=1 A0=19.488 B0=0.8654 C0=0.8287 Nu=2905,2761,
1560 REF=B3LYP/6-31G* calc HF298=1113.774+/-0.586 kJ REF=ATcT A 2005
{HF298=1114.19+/-0.1 kJ REF=ATcT C 2011; HF298=1108.0+/-0.1 kJ HF0=1110.90 kJ
REF=ATcT B; HF298=1125.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.42%
HO2+ T 1/09H 1.O 2.E -1. 0.G 298.150 6000.000 B 33.00619 1
2.61927890E+00 3.74495245E-03-1.30616559E-06 2.06342719E-10-1.21550489E-14 2
1.33063392E+05 1.12351315E+01 4.32344373E+00-2.93184398E-03 8.03565207E-06 3
-5.35863005E-09 1.18363166E-12 1.32735772E+05 3.02510978E+00 1.33955459E+05 4
14691-59-9
HO2- anion SIGMA=1 STATWT=1 A0=0.861 B0=0.825 C0=19.826 Nu=3747,1053,746
REF=B3LYP/CBSB7(5d,7f) NASA Vib scaled 0.99 HF298=-97.677+/-0.434 kJ
REF=ATcT A 2005 {HF298=-91.53+/-0.38 kJ REF=ATcT B; HF298=-97.923 kJ
REF=B. McBride NASA 2002; HF298=-95.37 kJ REF=Burcat G3B3 calc} Max Lst Sq
Error Cp @ 6000 K 0.12%
HO2- T 1/09H 1.O 2.E 1. 0.G 298.150 6000.000 B 33.00729 1
4.53529420E+00 1.83607312E-03-5.79594657E-07 8.51740254E-11-4.75699028E-15 2
-1.32514473E+04 7.06885661E-01 2.60645624E+00 9.25165669E-03-1.11732930E-05 3
6.67131138E-09-1.48394160E-12-1.28498658E+04 1.00865089E+01-1.17477759E+04 4
14097-15-5 ???
HPO2 HOPO SIGMA=1 STATWT=1 IA=2.1606 IB=9.321 IC=11.4816 Ir(OH)=0.135251
ROSYM=1 V(3)=2000. cm-1 estim Nu=3714,1276,964,823,468 REF=Burcat G3B3
HF298=-112.0+/-2. kcal REF=Haworth & Bacskay JCP 117,(2002),11175
{HF298=-106.2+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 K 0.30%.
HOPO T11/12P 1.O 2.H 1. 0.G 200.000 6000.000 B 63.98050 1
7.24520875E+00 1.90475138E-03-6.66701011E-07 1.06214519E-10-6.31478873E-15 2
-5.89463248E+04-1.01464705E+01 2.24034140E+00 1.47953940E-02-7.32116293E-06 3
-6.11255495E-09 4.98114135E-12-5.76114237E+04 1.56885758E+01-5.63602666E+04 4
12500-78-6
HO3 HOOO* SIGMA=1 STATWT=2 IA=1.1377 IB=7.5567 IC=8.6945 Nu=3676,1402,
1257.6,694,467,198 REF=Burcat G3B3 HF298=27.82 kJ REF=Ruscic ATcT D 2013
{HF298=28.9+/-8. kJ REF=Burcat G3B3; HF298=23.0 kJ REF=Denis & Ornellas
JPC A 113(2),2009,499} Max Lst Sq Error Cp @ 6000 K 0.24%.
HOOO Equil/trans T 1/14H 1.O 3. 0. 0.G 200.000 6000.000 B 49.00614 1
6.36926947E+00 3.02970087E-03-1.04545381E-06 1.64431465E-10-9.67182653E-15 2
1.11737099E+03-5.67251572E+00 3.58948457E+00 1.08560963E-02-8.05640196E-06 3
1.50289080E-09 6.16206428E-13 1.86115040E+03 8.60601405E+00 3.34595785E+03 4
12500-78-6
HO3 cis HOOO Hydrotrioxy SIGMA=1 STATWT=2 IA=1.2344 IB=7.1894 IC=8.4237
Nu=3629.5,1436,1254,736,479,278 REF=Burcat G3B3 HF298=29.1+/-1.1 kJ
REF=Ruscic ATcT D 2013 {HF298=27.5+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 6000 K 0.25%.
HO3 cis T 2/14H 1.O 3. 0. 0.G 200.000 6000.000 B 49.00614 1
6.27290760E+00 3.14353181E-03-1.09259179E-06 1.72692523E-10-1.01927694E-14 2
1.28434598E+03-5.52693049E+00 3.23856426E+00 1.21607979E-02-1.04360566E-05 3
3.64389179E-09-1.20849972E-13 2.07887618E+03 9.95863493E+00 3.49990559E+03 4
74241-49-9
HO3+ equil HOOO+ trans cis SIGMA=1 STATWT=1 IA=0.9141 IB=6.8181 IC=7.7322
Nu=3425,1605.5,1373,845,620,601 REF=Burcat G3B3 HF298=1067.60+/-1.85 kJ
@ 1300 K 0.36%.
HO3+ equil HOOO+ T 9/11H 1.O 3.E -1. 0.G 298.150 6000.000 B 49.00559 1
5.65929111E+00 3.82380257E-03-1.36722955E-06 2.20213409E-10-1.31675200E-14 2
1.26290303E+05-4.00919287E+00 2.10504318E+00 1.44860721E-02-1.33230637E-05 3
6.04302861E-09-9.88170162E-13 1.27237991E+05 1.41611418E+01 1.28403237E+05 4
74241-49-9
HO3+ cis HOOO+ SIGMA=1 STATWT=1 IA=0.9787 IB=6.7056 IC=7.6843 Nu=3341,1556,
1385,888,662,594 REF=Burcat G3B3 HF298=1083.3+/-1.8 kJ REF=Ruscic ATcT D
HO3+ cis T 2/14H 1.O 3.E -1. 0.G 298.150 6000.000 B 49.00559 1
5.62477931E+00 3.89487459E-03-1.40185081E-06 2.26758674E-10-1.35983476E-14 2
1.28170887E+05-3.18547916E+00 2.09618323E+00 1.38988182E-02-1.14578155E-05 3
4.07689299E-09-2.83115416E-13 1.29140870E+05 1.49972390E+01 1.30290300E+05 4
89965-38-8
HO3- cis HOOO- cis SIGMA=1 STATWT=1 IA=1.5277 IB=8.5671 IC=10.0949
Nu=3726,1207,1036,514,260,164 REF=Burcat G3B3 HF298=-131.8+/-1.6 kJ
REF=Ruscic ATcT D 2013 {HF298=-132.89+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.16%.
HO3- cis T 2/14H 1.O 3.E 1. 0.G 298.150 6000.000 B 49.00669 1
6.95580457E+00 2.43156601E-03-8.12818240E-07 1.24960737E-10-7.22933621E-15 2
-1.81859771E+04-8.32879672E+00 3.92375968E+00 1.31934388E-02-1.53523607E-05 3
8.90108138E-09-1.97363541E-12-1.74891034E+04 6.68995376E+00-1.58518061E+04 4
105582-62-5 ???
HPO3 HOPO2 SIGMA=2 STATWT=1 IA=9.0209 IB=9.904 IC=18.9246 Ir(OH)=.1352511
ROSYM=1 V(3)=2000. cm-1 est Nu=3720,1453,1173,1069,878,495,438,402 REF=Burcat
G3B3 HF298=-170.6+/-2 kcal REF=Haworth & Bacskay JCP 117,(2002),11175
{HF298=-165.4+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.28%
HOPO2 T11/12P 1.O 3.H 1. 0.G 200.000 6000.000 C 79.97990 1
9.07543004E+00 3.08252827E-03-1.12339846E-06 1.83697534E-10-1.11135239E-14 2
-8.91864155E+04-1.97912936E+01 1.63070941E+00 2.49990293E-02-2.23292246E-05 3
5.83782168E-09 1.06880806E-12-8.72608520E+04 1.81667382E+01-8.58487632E+04 4
13940-21-1
SH T0(STATWT)=0(2), Be=9.461 WE=2711.6 WEXE=59.0 ALFAE=0.27 T0=376.96(2)
T0=31038(2) Be=8.5214 WE=1979.8 WEXE=97.65 ALFAE=0.464 DE=6.36E-4
T0=59641(2) Be=8.785 WE=2557. WEXE=56.8 ALFAE=0.259 DE=8.2E-4
T0=63900(4),71195(4),71318(2),76708(4) Be=9.4611 WE=2711.6 WEXE=59.0
ALFAE=0.27 DE=4.8E-4 T0=79343(4),80848(4) HF298=141.87+/-0.52 kJ HF0=141.24
+/-0.52 kJ REF=Csazar Leninger & Burcat J.Chem Phys 2003 {HF298=34.+/-0.3 kcal
REF=Denis J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 400 K 0.47%.
SH IU2/03S 1.H 1. 0. 0.G 200.000 6000.000 A 33.07294 1
3.03153027E+00 1.25805252E-03-4.05524133E-07 6.19648110E-11-3.50862111E-15 2
1.62059674E+04 6.15022140E+00 3.68466877E+00 3.24608824E-03-1.28635079E-05 3
1.69512196E-08-7.07595387E-12 1.59036477E+04 2.01781634E+00 1.70629418E+04 4
15035-72-0
SH- Calculated from Gurvic's original Tables HF298=-86.57+/-0.12 kJ
REF=B. McBride Max Lst Sq Error Cp @ 6000 K 0.34%.
SH- g10/01S 1.H 1.E 1. 0.G 298.150 6000.000 B 33.07449 1
2.84330377E+00 1.51066146E-03-5.30674825E-07 9.32925640E-11-6.24010016E-15 2
-1.12863372E+04 5.91331335E+00 3.62555344E+00-7.67585211E-04 1.12472472E-06 3
5.03905971E-10-5.76256054E-13-1.14699135E+04 1.96590382E+00-1.04124111E+04 4
12306-07-9
HSO2 HOSO RADICAL STATWT=2 SIGMA=1 IA=2.397408 IB=8.7861523 IC=11.010938
IR=0.11955 ROSYM=2 V(3)=409.2 cm-1 NU=403.6,[776],1011,[1168,3544]
HF298=-56.315+/-2 kcal REF=Burcat G3B3 {HF0=-56.751+/-2.5 kcal REF=B McBride
NASA TP-2002-211556; HF298=-61.158 kcal REF=C. MELIUS BAC/MP4 Database} Max
HSO2 HO-SO Rad T09/10H 1.S 1.O 2. 0.G 200.000 6000.000 B 65.07274 1
6.39567250E+00 2.56431561E-03-8.77532890E-07 1.37134534E-10-8.02657284E-15 2
-3.05367263E+04-3.62679572E+00 3.73732792E+00 9.30978241E-03-3.85404197E-06 3
-4.07782859E-09 3.09632341E-12-2.98260746E+04 1.01080861E+01-2.83386465E+04 4
104267-22-3
HSO3 HO-SO2 RADICAL STATWT=2 SIGMA=1 IA=9.4168978 IB=9.7757253 IC=16.401348
IR=0.125875 ROSYM=1 V(3)=954.8 cm-1 NU=323.6,433,[538,759,1097,1296,1309,3540]
REF=C. MELIUS BAC/MP4 Database, Private communication S19 HF298=-84.577+/-2 kcal
REF=Burcat G3B3 {HF298=-92.1 KCAL REF=Margitan J.J. JPC 88 (1984), 3314
HF298=-67.62+/-3.47 kcal REF=Melius Database S19 (1992)} Max Lst Sq Error
Cp @ 6000 K 0.18%.
HSO3 T10/10H 1.S 1.O 3. 0.G 200.000 6000.000 B 81.07214 1
8.19420431E+00 3.77828016E-03-1.34903219E-06 2.17197023E-10-1.29874848E-14 2
-4.55013223E+04-1.23824851E+01 3.18471474E+00 1.92277645E-02-1.85975873E-05 3
7.95502482E-09-9.42254910E-13-4.42156599E+04 1.30496771E+01-4.25605559E+04 4
14541-24-3
HS2 HYDROTHIOSULFENO RADICAL SIGMA=1 STATWT=2 A0=9.9261912 B0=0.2643802
C0=0.2571927 Nu=2463,903,595 X11=-57.568 X12=-13.891 X13=1.212
X22=-4.359 X23=-4.537 X33=-2.668 ALFAA1=.2898629 ALFAA2=-.2033949
ALFAA3=.0072196 ALFAB1=-0006322 ALFAB2=.0003877 ALFAB3=.0016149
ALFAC1=-0.000433 ALFAC2=.0008446 ALFAC3=.0016087 RHO=0.89334E-05
HF0=25.331 kcal REF=JML Martin calc CCSD(T)/cc-pV(Q+d)Z Dec 2001.(HF298=24.71
kcal; HF298=25+/-2.5 kcal exper. REF=Decker et, al Int. J. Mass. Spec,185-187,
(1999),727-747; HF298=25.0+/-0.5 kcal REF=Denis J Sulfur Chem 29,(2008),327}
Hydrothiosulfeno T 3/03H 1.S 2. 0. 0.G 200.000 6000.000 A 65.13994 1
4.75155728E+00 2.15521745E-03-7.39343908E-07 1.22229939E-10-7.35968292E-15 2
1.08214337E+04 2.68990027E+00 2.96279116E+00 8.56185025E-03-9.91987786E-06 3
6.19874244E-09-1.52120491E-12 1.12507023E+04 1.15828502E+01 1.24384961E+04 4
14541-24-3
HS2 HYDROTHIOSULFENO RADICAL RRHO SIGMA=1 STATWT=2 A0=9.9261912 B0=0.2643802
C0=0.2571927 Nu=2463,903,595. HF298=25+/-2.5 kcal exper. REF=Decker et, al
Int. J. Mass. Spec,185-187,(1999),727-747. {HF298=25.0+/-0.5 kcal REF=Denis
J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 6000 K 0.29%
HS2 RRHO T 4/02H 1.S 2. 0. 0.G 200.000 6000.000 B 65.13994 1
5.00284875E+00 1.53333839E-03-3.71725630E-07 4.12310396E-11-1.83712860E-15 2
5.09462277E+04 1.36789719E+00 2.96323558E+00 8.55501824E-03-1.00388287E-05 3
6.25269399E-09-1.52826367E-12 5.14497883E+04 1.15800366E+01 1.25804170E+04 4
14885-60-0
HT Tritium Hydrogen T0=0 SIGMA=1 STATWT=1 Be=40.595 We=3597.0 WeXe=81.67
WeYe=0.575 WeZe=-0.015 De=0.00809 ALPHAE=1.6641 T0=91698. T0=100094.
REF=NIST Webbook 2010 HF298=-4.011+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 1200 K 0.18%
HT T12/10H 1.T 1. 0. 0.G 200.000 6000.000 C 4.02399 1
2.79693610E+00 1.18962830E-03-3.18042550E-07 4.17872114E-11-2.10427412E-15 2
-2.81005125E+03 1.34027245E+00 3.47204006E+00 3.67598594E-04-1.34591192E-06 3
1.94294014E-09-7.28462078E-13-3.06153390E+03-2.43934426E+00-2.01840205E+03 4
1333-74-0
H2 Calc from Gurvic's table HF298= 0.0 REF=Gurvich 78 Max Lst Sq Error Cp
@ 400 & 1300 K 0.33%
H2 REF ELEMENT tpis78H 2. 0. 0. 0.G 200.000 6000.000 A 2.01588 1
2.93286575E+00 8.26608026E-04-1.46402364E-07 1.54100414E-11-6.88804800E-16 2
-8.13065581E+02-1.02432865E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 0.00000000E+00 4
12184-90-6
H2+ Ion Calculated from original tables of Gurvich 1978 (not 1989).
HF298=1494.677 +/-0.00001 kJ REF=ATcT C {HF298=1494.672 kJ REF=Gurvich 78,89}
H2+ ATcT AH 2.E -1. 0. 0.G 298.150 6000.000 A 2.01533 1
3.44204765E+00 5.99083239E-04 6.69133685E-08-3.43574373E-11 1.97626599E-15 2
1.78650236E+05-2.79499055E+00 3.77256072E+00-1.95746590E-03 4.54812047E-06 3
-2.82152141E-09 5.33969209E-13 1.78694654E+05-3.96609192E+00 1.79767298E+05 4
12184-89-3
H2- Ion SIGMA=2 STATWT=2 We=1700 WeXe=35. Be=25.3 ALPHAE=0.398 REF=JANAF
77 (all values are estimated). HF298=311.68+/-2.94 kJ REF=ATcT C 2011
{HF298=235.168+/-42 kJ HF0=241.213 kJ REF=JANAF 77} Max Lst Sq Error Cp @
1300 K 0.28%.
H2- T 6/11H 2.E 1. 0. 0.G 298.150 6000.000 D 2.01643 1
3.40072998E+00 1.22004328E-03-4.06414052E-07 6.80314959E-11-4.17465925E-15 2
3.63540686E+04-2.57670491E+00 3.85126262E+00-3.27127096E-03 1.02690516E-05 3
-9.78949616E-09 3.21866890E-12 3.64105177E+04-4.05516105E+00 3.74862740E+04 4
7732-18-5
H2O Water CONDENSED Tables of B. McBride REF=Sanford Gordon NASA TP-1906 1982
HF298=-285.83 kJ {HF298=-285.819+/-0.03 kJ REF=ATcT A}. Max Lst Sq Error Cp
@ 230 K 0.008%.
H2O(cr) T 8/11H 2.O 1. 0. 0.C 200.000 273.150 C 18.01528 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.29678401E+00-6.75749983E-02 5.16942578E-04 3
-1.43853493E-06 1.52564933E-09-3.62266559E+04-1.79220573E+01-3.59742186E+04 4
H2O(L) L 8/89H 2.O 1. 0. 0.L 273.150 600.000 C 18.01528 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.25575005E+01-6.62445402E-01 2.56198746E-03 3
-4.36591923E-06 2.78178981E-09-4.18865499E+04-2.88280137E+02-3.43772513E+04 4
7732-18-5
H2O REF=Wooley J. RES. NBS 92 (1987), 35. HF298=-241.826+/-0.04 KJ based on
HF298(L) from Cox, Wagman & Medvedev CODATA KEY VAL. for THERMO, Hemisphere 1989
p.21 and heat of vap. from Haar, Gallagher & Kell NBS/NRC Tables, Hemisphere
1984. {HF298=-241.822+/-0.03 kJ REF=ATcT A}.
H2O L 5/89H 2O 1 0 0G 200.000 6000.000 A 18.01528 1
0.26770389E+01 0.29731816E-02-0.77376889E-06 0.94433514E-10-0.42689991E-14 2
-0.29885894E+05 0.68825500E+01 0.41986352E+01-0.20364017E-02 0.65203416E-05 3
-0.54879269E-08 0.17719680E-11-0.30293726E+05-0.84900901E+00-0.29084817E+05 4
56583-62-1
H2O+ Ion SIGMA=2 STATWT=2 T0=0 SIGMA=2 STATWT=2 IAIBIC=0.718 Nu=3447,
3377,1412 T0=9400 SIGMA=2 STATWT=2 IAIBIC=0.878 Nu=3511,3309,644
REF= Gurvich 1989 HF298=981.806+/-0.033 kJ REF=ATcT B {HF298=971.600 kJ
REF=Gurvich 1989} Max Lst Sq Error Cp @ 1400 K 0.37%.
H2O+ ATcT AH 2.O 1.E -1. 0.G 298.150 6000.000 B 18.01473 1
3.31570445E+00 2.10648746E-03-3.76341515E-07 3.47525972E-11-1.70335643E-15 2
1.17017475E+05 4.03220514E+00 4.02465912E+00-1.08851414E-03 5.13576558E-06 3
-4.40027838E-09 1.40726746E-12 1.16895616E+05 6.99968812E-01 1.18084529E+05 4
114996-56-4
H2PO HPOH SIGMA=1 STATWT=2 IA=0.4514 IB=5.3844 IC=5.8358 Ir(OH)=.1352511
ROSYM=1 V(3)=2400. cm-1 estim. REF=Burcat G3B3 HF298=-24.4+/-1.5 kcal
REF=Aaworth & Bacskay JCP 117,(2002),11175 {HF298=-22.7+/-2. kcal REF=Burcat
H2PO HPOH T11/12H 2.P 1.O 1. 0.G 200.000 6000.000 C 48.98904 1
5.92320121E+00 3.20816143E-03-1.16290506E-06 1.89203705E-10-1.13985373E-14 2
-1.45045236E+04-4.42324448E+00 2.73904336E+00 7.58978157E-03 6.74887605E-06 3
-1.70992402E-08 8.16780196E-12-1.34621653E+04 1.29526425E+01-1.22784866E+04 4
7722-84-1
H2O2 liquid Hydrogen Peroxide REF=Gurvich 1989 HF298=-44.880 kcal
{HF298=-187.676+/-0.06 REF+ATcT A} Max Lst Sq Error Cp @ 2000 K 0.0017%
H2O2(L) RUS/89H 2.O 2. 0. 0.L 272.740 6000.000 B 34.01468 1
1.07426738E+01 1.64789013E-06-7.92451706E-10 1.53610575E-13-1.04359108E-17 2
-2.57871325E+04-4.80251356E+01 1.07394015E+01 2.99630938E-05-7.13210384E-08 3
7.09751854E-11-2.53463009E-14-2.57871465E+04-4.80128553E+01-2.25843640E+04 4
7722-84-1
H2O2 Hydrogen Peroxide SIGMA=2 IAIBIC=2.976026 E-117 Ir=0.071093 NU=3599,
1388,875,3611,1266 X11=90.9 x12=11 x13=11 x15=167.6 x16=3 x22=10 x23=7
x25=11.5 x26=4 x33=10 x35=11.1 x36=2 x55=90.2 x56=3 x66=3 ALFAA1=0.234
ALFAA2=-0.104 ALFAA3=-0.034 ALFAA5=0.234 ALFAA6=-0.174 ALFAB1=0.003
ALFAB2=0.004 ALFAB3=.007 ALFAB5=.003 ALFAB6=.003 ALFAC1=-.001 ALFAC2=.004
ALFAC3=.013 ALFAC5=-.001 ALFAC6=.007 HF298= -135.88+/-0.2 kJ HF0=-129.9 kJ
REF=Dorofeeva et al JPCRD 32 (2003),879 {HF298=-135.77+/-0.07 kJ REF=ATcT A;
HF298=-135.44+/-0.07 kJ REF=ATcT B} Max Lst Sq Error CP @ 6000 K 0.29%
Calculated directly from Original tables
H2O2 DOROFEEVA e T 8/03H 2.O 2. 0. 0.G 200.000 6000.000 A 34.01468 1
4.57977305E+00 4.05326003E-03-1.29844730E-06 1.98211400E-10-1.13968792E-14 2
-1.80071775E+04 6.64970694E-01 4.31515149E+00-8.47390622E-04 1.76404323E-05 3
-2.26762944E-08 9.08950158E-12-1.77067437E+04 3.27373319E+00-1.63425145E+04 4
60593-56-8
H2O2+ Hydrogen Peroxide trans HO-OH SIGMA=2 STATWT=2 IA=0.2797 IB=2.6135
IC=2.8932 Ir=0.07932 ROSYM=1 V(3)=0. Nu=3405,3387,1610,1322,1251 REF=G3B3
HF298=895.122 kJ REF=ATcT A 2005 {HF298=895.99+/-0.6 kJ REF=ATcT C 2011;
HF298=900.8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.37%
H2O2+ T 1/09H 2.O 2.E -1. 0.G 298.150 6000.000 B 34.01413 1
3.57089319E+00 4.88184548E-03-1.66240667E-06 2.58528318E-10-1.50671348E-14 2
1.06306126E+05 7.36900104E+00 4.63119386E+00-4.17240934E-03 2.01315421E-05 3
-2.08221313E-08 7.26559793E-12 1.06322335E+05 3.40870426E+00 1.07657817E+05 4
12325-10-9
H2O2+ cis HO-OH SIGMA=2 STATWT=2 IA=0.2743 IB=2.6428 IC=2.9171 Ir=0.07932
ROSYM=1 V3=0 Nu=3407,3343,1496,1404,1238 REF=Burcat G3B3 HF298=930.50+/-1.03
Cp @ 6000 K 0.37%.
H2O2+ cis T 2/12H 2.O 2.E -1. 0.G 298.150 6000.000 B 34.01413 1
3.60363526E+00 4.87146388E-03-1.66293653E-06 2.59065174E-10-1.51177934E-14 2
1.10544630E+05 7.16880517E+00 4.64258987E+00-4.35282180E-03 2.08146492E-05 3
-2.16123691E-08 7.56406178E-12 1.10577313E+05 3.37313699E+00 1.11912789E+05 4
14699-99-1
H2O3 HOOOH SIGMA=2 STATWT=1 IA=1.6376 IB=7.8540 IC=8.9336 Nu=3658,3653.5,
1419,1414,944,810,535.5,438.5,376 REF=Burcat G3B3 HF298=-90.49+/-0.9 kJ
REF=ATcT C 2011 {HF298=-89.37+/-8. kJ REF=Burcat G3B3; HF298=-89.96 kJ
REF=Denis & Ornellas JPC A 113(2),2009,499} Max Lst Sq Error Cp @ 6000 K 0.26%.
H2O3 HOOOH T 6/11H 2.O 3. 0. 0.G 200.000 6000.000 B 50.01408 1
6.82365597E+00 4.98101255E-03-1.67543271E-06 2.58625970E-10-1.50031874E-14 2
-1.33923969E+04-1.03410613E+01 2.12124440E+00 2.07679683E-02-2.10730664E-05 3
1.00934701E-08-1.53675785E-12-1.22719454E+04 1.31560654E+01-1.08833834E+04 4
14699-99-1
H2O3 cis HOOOH cis SIGMA=2 STATWT=2 IA=1.6393 IB=7.8529 IC=8.9370
Nu=3658,3653,1419.5,1414,943,809,536,439,376 REF=Burcat G3B3 HF298=-81.4+/-.92
REF=Ruscic ATcT D {HF298=-89.38+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 6000 K 0.26%.
HOOOH cis T 2/14H 2.O 3. 0. 0.G 200.000 6000.000 B 50.01408 1
6.82412721E+00 4.98071489E-03-1.67534926E-06 2.58614672E-10-1.50025906E-14 2
-1.22991855E+04-1.03436211E+01 2.11558673E+00 2.08083419E-02-2.11660827E-05 3
1.01835788E-08-1.56831986E-12-1.11781249E+04 1.31795718E+01-9.79011391E+03 4
161321-37-5
H2O3+ SIGMA=2 STATWT=2 IA=1.2370 IB=7.2395 IC=8.4765 Nu=3485,3459,1546,
1462,1048,991,570,508,330.6 REF=Burcat G3B3 HF298=926.42+/-1.82 kJ REF=ATcT C
2011 {HF298=928.86+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.34%
H2O3+ T 9/11H 2.O 3.E -1. 0.G 298.150 6000.000 B 50.01353 1
6.32004315E+00 5.61020067E-03-1.94096725E-06 3.05547752E-10-1.79743114E-14 2
1.09022686E+05-7.29199658E+00 2.30135742E+00 1.79776532E-02-1.59611728E-05 3
6.94808859E-09-9.89076399E-13 1.10064632E+05 1.31393465E+01 1.11422080E+05 4
41916-72-7
P2H2 HP=PH SIGMA=2 STATWT=1 A0=4.2893 B0=0.2522 C0=0.2382 Nu=611,678,766,
962,2299,2311 HF298=28.1+/-1.5 kcal REF=Haworth & Becskay JCP 117,(2002),11165
CCSD(T)/CBS Max Lst Sq Error Cp @ 1300 K o.43%
P2H2 T11/12H 2.P 2. 0. 0.G 200.000 6000.000 B 63.96340 1
5.72552320E+00 4.02305129E-03-1.49706153E-06 2.47305917E-10-1.50396888E-14 2
1.19966203E+04-4.42720355E+00 1.89155181E+00 1.67779542E-02-1.84658780E-05 3
1.07693647E-08-2.48921359E-12 1.29737324E+04 1.48976284E+01 1.41403883E+04 4
7783-06-4
H2S anharmonic SIGMA=2 STATWT=1 A0=10.3613 B0=9.0162 C0=4.7314
Nu=2614.56,1182.68,2627.9 X11=-24.69 X22=-5.72 X33=-24.28 X12=-19.58
X23=-21.3 X13=-95.10 DARD=47.1 B000=9.0162 ALFAB1=0.185 ALFAB2=-0.2703
ALFAB3=0.1392 ALFAA1=0.1057 ALFAA2=-0.2975 ALFAA3=.1703 ALFAC1=0.0697
ALFAC2=0.0619 ALFAC3=0.0541 TAAA=-0.00504 TBBB=-0.00825 TCCC=-0.00027
TAAB=0.00412 TBBC=-0.00059 TAAC=-0.00053 TABA=-0.00073 HF298=-20.60+/-0.5
kJ REF=Gurvich 1989 {HF298=-20.6+/-0.5 kJ REF=Cox Wagman 1984 HF298=-20.5 kJ
REF=JANAF 77; HF298=20.5+/-2.1 kJ REF=Denis J Sulfur Chem 29,(2008),327} Max
H2S anharmonic g 4/01H 2.S 1. 0. 0.G 200.000 6000.000 A 34.08188 1
2.97879430E+00 3.59760372E-03-1.22803151E-06 1.96833209E-10-1.16716162E-14 2
-3.51607638E+03 6.77921228E+00 4.12024455E+00-1.87907426E-03 8.21426650E-06 3
-7.06425730E-09 2.14234860E-12-3.68215173E+03 1.53174068E+00-2.47759639E+03 4
12311-21-6
H2S- anion SIGMA=2 STATWT=1 IA=0.2863 IB=0.8787 IC=1.165 Nu=2623,559,406
HF298=114.588+/-8. kJ Thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @
6000 K 0.21%
H2S- anion T 5/16H 2.S 1.E 1. 0.G 298.150 6000.000 B 34.08243 1
5.08033612E+00 1.69400146E-03-6.04248512E-07 9.69978652E-11-5.78109398E-15 2
1.21623549E+04-2.46729276E+00 3.31195598E+00 1.13484227E-02-2.06899552E-05 3
1.84934373E-08-6.20255492E-12 1.24390049E+04 5.55372355E+00 1.37816901E+04 4
7664-93-9
H2SO4 Liquid Sulfuric Acid From JANAF Tables HF298=-813.989+/-0.67 kJ REF=JANAF
H2SO4(L) j 9/77H 2.S 1.O 4. 0.C 283.456 1000.000 C 98.07948 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 9.96297152E+00 2.16356161E-02 3.84914437E-06 3
-3.71044169E-09 1.30029205E-12-1.01859176E+05-4.44864997E+01-9.78997959E+04 4
7664-93-9
H2SO4 SULFURIC ACID SIGMA=2 STATWT=1 IAIBIC=4669.95E-117 NU=3563,1216,1136,
831,548,420,355,3567,1452,1157,882,558,475, Ir=0.8097 HF0=-720.8+/-2 KJ
HF298=-732.7 kJ REF=Dorofeeva et al JPCRD 32 (2003),879 Max Lst Sq Error
Cp @ 6000 K 0.25%. Calculated from original tables.
H2SO4 T 8/03H 2.S 1.O 4. 0.G 200.000 6000.000 B 98.07948 1
1.13355392E+01 5.60829109E-03-1.94574192E-06 3.07136054E-10-1.81109544E-14 2
-9.21087435E+04-2.96094003E+01 4.53388173E+00 3.10347679E-02-4.10421795E-05 3
2.95752341E-08-8.81459071E-12-9.05459072E+04 3.93961412E+00-8.81230524E+04 4
63344-86-5
H2S2 HS-SH DISULFANE SIGMA=2 STATWT=1 Ia=0.5381381 Ib=10.4557619 Ic=10.9939
REF=MOPAC AM1-UHF NU=2557,2556,883,882,516,416 REF= Jacox+Shimanouchi NIST
Webbook 2000 HF298=15.5 kcal REF=Kerr CRC Handbook of Chem and Phys 2002.
{HF298=15.48+/-2.1 kJ REF=Denis J. Sulfur Chem 29,(2008),327} Max Lst Sq
Error Cp @ 6000 0.37%
Disulfane H-S-S- T 3/03H 2.S 2. 0. 0.G 200.000 6000.000 B 66.14788 1
5.69402902E+00 3.90495326E-03-1.41886468E-06 2.30688658E-10-1.38745854E-14 2
-1.65807167E+02-3.74138641E+00 2.09117166E+00 1.94220358E-02-2.89395611E-05 3
2.30251562E-08-7.20187083E-12 5.91056782E+02 1.35883795E+01 1.86421088E+03 4
28132-48-1
H3+ Trihydrogen Cation Calculated from Gurvich's Thermel table 1992.
HF298=1112.89+/-0.013 kJ REF=ATcT C 2011 {HF298=264.678 kcal REF=Gurvich
Thermel Tables 1992} Max Lst Sq Error Cp @ 2500 K 0.33%
H3+ TRIHYDROGEN T 6/11H 3.E -1. 0. 0.G 298.150 6000.000 C 3.02327 1
2.01435718E+00 4.15925769E-03-1.42664877E-06 2.22372739E-10-1.29346518E-14 2
1.33230507E+05 5.46168967E+00 4.17956980E+00-8.68875627E-04-1.09017371E-07 3
4.13349766E-09-2.37877027E-12 1.32635537E+05-5.83800100E+00 1.33849138E+05 4
13968-08-6
H3O+ HYDRONIUM ION SIGMA=3 STATWT=1 IAIBIC=.0287 NU=3490,960,3610(2),1590(2)
REF Gurvich 89 HF298=603.417+/-1.05 kJ HF0=604.215 kJ REF=ATcT A {HF298=604.95
+/-0.6 REF=ATcT C 2011; HF298=598. kJ REF=Gurvich 1989 This is the correct
value in the stationary electron convention} Max Lst Sq Error Cp @ 6000 K 0.29%
H3O+ ATcT AH 3.O 1.E -1. 0.G 298.150 6000.000 B 19.02267 1
2.49647765E+00 5.72844840E-03-1.83953239E-06 2.73577348E-10-1.54093917E-14 2
7.16244227E+04 7.45850493E+00 3.79295251E+00-9.10852723E-04 1.16363521E-05 3
-1.21364865E-08 4.26159624E-12 7.14027518E+04 1.47156927E+00 7.25739701E+04 4
25756-97-0
H3PO HOPH2 SIGMA=1 STATWT=1 IA=0.7603 IB=5.8951 IC=5.9512 Ir(OH)=.135251
ROSIM=1 V(3)=1400. cm-1 estim Nu=3785,2378,2375,1177(2),924.5,920,788
REF=Burcat G3B3 HF298=-50.2+/-2 kcal REF=Haworth & Bacskay JCP 117,(2002),
11175 {HF298=-47.2+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 K .57%
HOPH2 T11/12P 1.O 1.H 3. 0.G 200.000 6000.000 C 49.99698 1
6.15922994E+00 5.46647072E-03-1.92690009E-06 3.07381630E-10-1.82564639E-14 2
-2.76911446E+04-6.55338354E+00 2.39504082E+00 1.05844681E-02 8.84484556E-06 3
-2.30430925E-08 1.12066638E-11-2.64839015E+04 1.39221049E+01-2.52614766E+04 4
13840-40-9
H3PO SIGMA=3 STATWT=1 IA=0.7942 IB=4.904 IC=4.9513 Nu=2438,2415(2),1295,
1168,1121(2),865(2) REF=Burcat G3B3 HF298=51.5+/-1.5 kcal REF=Haworth &
Bacskay JCP 117,(2002),11175 {HF298=47.4+/-2 kcal REF=Burcat G3B3} Max Lst Sq
Error @ 400 K 0.67%.
H3PO T11/12P 1.O 1.H 3. 0.G 200.000 6000.000 B 49.99698 1
4.92757454E+00 7.58830937E-03-2.82153155E-06 4.65845736E-10-2.83188402E-14 2
-2.81989317E+04-3.20235415E+00 3.88499501E+00-5.83400755E-03 4.74708026E-05 3
-5.78020851E-08 2.24121743E-11-2.71304211E+04 6.08820026E+00-2.59156583E+04 4
70850-26-9
H3O2+ Hydroperoxonium H2O-OH+ cation STATWT=2 SIGMA=1 A=6.416 B=0.790
C=0.788 Nu=3568,3529,3449,1664,1484,1179,1055,874,436 REF=NIST CCCBDB calc
HF298=734.6+/-1.3 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.37%
H3O2+ Hydroperox T 7/14H 3.O 2.E -1. 0.G 298.150 6000.000 C 35.02207 1
4.25880142E+00 7.05499112E-03-2.36942488E-06 3.64943829E-10-2.11232864E-14 2
8.66012458E+04 2.37421896E+00 2.66021881E+00 8.74635386E-03 2.67260826E-06 3
-8.85944163E-09 4.06844891E-12 8.71616513E+04 1.12568592E+01 8.83515685E+04 4
10294-56-1
H3PO3 Phosphorous acid P(OH)3 SIGMA=3 STATWT=1 IA=11.0271 IB=12.2772
IC=18.5497 [Ir(OH)=0.1352511 ROSYM=1 V(3)=1200. cm-1 est]x3 Nu=3768,3692,
3678,1100,1023,997,833,808,769,466,423,380 HF298=-184.278 kcal REF=Elke Goos
G3B3 Stuttgart Max Lst Sq Error Cp @ 400 K 0.23%.
H3PO3 [P(OH)3] T06/09H 3.P 1.O 3. 0.G 200.000 6000.000 B 81.99578 1
1.18293890E+01 3.95722383E-03-1.17744046E-06 1.64470644E-10-8.80363247E-15 2
-9.67594551E+04-3.17885206E+01-2.12070871E+00 6.61556811E-02-1.04909461E-04 3
7.66977745E-08-2.10584465E-11-9.42546432E+04 3.39942030E+01-9.27317607E+04 4
13598-36-2
H3PO3 Phosphonic acid O=PH(OH)2 SIGMA=1 STATWT=1 IA=10.6138 IB=11.2519
IC=19.1269 [Ir(OH)=0.135251 ROSYM=1 V(3)=1200. cm-1]x2 Nu=3753,3743,2582,
1312,1109,1066,1004,978,905,845,460,418,370 HF298=-196.165 kcal REF+Elke Goos
G3B3 Stuttgart Max Lst Sq Error Cp @ 200 K 0.34%.
H3PO3 O=PH(OH)2 T06/09H 3.P 1.O 3. 0.G 200.000 6000.000 B 81.99578 1
1.05803110E+01 6.05423208E-03-2.05553954E-06 3.19580910E-10-1.86409762E-14 2
-1.02634486E+05-2.62335976E+01-7.86111042E-02 4.35623489E-02-4.91766682E-05 3
2.35179063E-08-2.94503237E-12-1.00236882E+05 2.64468983E+01-9.87134972E+04 4
7664-38-2
H3PO4(L) Phosphoric acid solid and liquid, (Orthophosphoric acid) Compiled from
JANAF 71 table. HF298(liq)=-1284.488 kJ REF=JANAF 71 Max Lst Sq Error Cp @ 400
K 0.001%
H3PO4(cr) j12/71H 3.P 1.O 4. 0.S 200.000 315.500 B 97.99518 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.52627527E+00 3.80900191E-02 1.30332790E-06 3
-9.13753610E-09 0.00000000E+00-1.56629014E+05-6.73453156E+00-1.54487516E+05 4
H3PO4(L) j12/71H 3.P 1.O 4. 0.L 315.500 1000.000 B 97.99518 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.65046048E+00 3.61771329E-02 1.28913999E-07 3
-1.29177869E-10 4.67686463E-14-1.56550222E+05-3.05483412E+01-1.54487516E+05 4
7664-38-2
H3PO4 Phosphoric acid O=P(OH)3 SIGMA=3 STATWT=1 IA=18.2883 IB=19.0008
IC=20.0163 [Ir(OH)=0.13438 ROSYM=1 V(3)=1200. cm-1 est.]x2 Ir(OH)=0.244867
ROSYM=1 V(3)=1450. cm-1 est Nu=3762,3755,3750,1349,1081,1074,1037,924,910,809,
466,443,435,394,350 HF298=-267.378+/-2. kcal REF=Elke Goos G3B3 Stuttgart
{HF298=-272.41 kcal REF=Glaude et al JPC A 119,(2015),10527 GA method}.Max Lst
H3PO4 T06/09H 3.P 1.O 4. 0.G 200.000 6000.000 B 97.99518 1
1.38520189E+01 4.93643885E-03-1.55822515E-06 2.29340638E-10-1.28366239E-14 2
-1.39420678E+05-4.22913846E+01-1.82480022E+00 6.92983740E-02-1.01448758E-04 3
6.91910155E-08-1.77690951E-11-1.36317149E+05 3.30354162E+01-1.34549066E+05 4
7803-52-3
H3Sb See SbH3
13445-50-6
H4P2 see P2H4
7440-59-7
He HF298=0.0 KJ Atomic Energy levels Moore NSRDS-NBS 35 1971 Max Lst Sq
Error Cp 0.0%
He REF ELEMENT g 5/97HE 1. 0. 0. 0.G 200.000 6000.000 B 4.00260 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 0.00000000E+00 4
14234-48-1
He+ HF298=2378.521 kJ HF0=2372.324 kJ REF=C.E. Moore U.S. Nat. Bur. Stand.
NSRDS-NBS 34 1970. {HF298=2378.520+/-2.2E-5 kJ REF=ATcT A} Max Lst Sq Error N/A
He+ g 3/97HE 1.E -1. 0. 0.G 298.150 6000.000 B 4.00205 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
2.85323374E+05 1.62166556E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 2.85323374E+05 1.62166556E+00 2.86068749E+05 4
17009-49-3
HeH+ HeliumHydride cation SIGMA=1 STATWT=1 Be=33.7317 We=3079.5
HF298=324.53+/-2. kcal REF=Burcat G3B3 thermal Electron Max Lst Sq Error Cp @
6000 K 0.13%.
HeH+ T11/15HE 1.H 1.E -1. 0.G 298.150 6000.000 D 5.00999 1
2.78865330E+00 1.31211424E-03-4.20210058E-07 6.21496385E-11-3.47860467E-15 2
1.62499316E+05 2.24055051E+00 3.46125597E+00 4.58215398E-04-1.84588136E-06 3
2.85619143E-09-1.19055292E-12 1.62267791E+05-1.47346830E+00 1.63308905E+05 4
7349-97-6
Hg REFERENCE ELEMENT REF=JANAF 1961 Above 630 K Hg is an ideal monoatomic gas
Max Lst Sq Error @ 234 K *** 2.8% ***
Hg(cr) J12/61HG 1. 0. 0. 0.C 200.000 234.290 B 200.59000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.43103385E+00 4.24646658E-03 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.17886806E+03-7.11248114E+00 0.00000000E+00 4
Hg(liq) J12/61HG 1. 0. 0. 0.C 234.290 629.839 B 200.59000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.79685248E+00-2.09026109E-03 2.22267107E-06 3
-1.08605655E-10-4.28087248E-13-1.05834631E+03-1.19626936E+01 0.00000000E+00 4
7439-97-6
Hg (G) HF298=61.38+/-0.04 kJ HF0=-64.53 kJ REF=JANAF 1984 For the gas phase
above 630 K the HF(T)=0 as for the reference element. See CODATA 1978 J. Chem.
Therm 10 p.903.
Hg J 9/84HG 1. 0. 0. 0.G 200.000 6000.000 B 200.59000 1
2.50953611E+00-1.98827279E-05 1.38910849E-08-3.93542920E-12 3.90959219E-16 2
6.63358064E+03 6.74847966E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 6.63690008E+03 6.80020154E+00 7.38227508E+03 4
7789-47-1
HgBr2 From JANAF 62 Tables HF298=-41.9 kcal REF=Pankratz Bur Mines Bull 674
(1982),302 {HF298=-40.5 kcal REF=JANAF 62} Max Lst Sq Error HH @ 300 K 0.28%
HgBr2(cr) g12/00HG 1.BR 2. 0. 0.S 298.150 514.000 C 360.39800 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.23676645E-01 9.01182086E-02-3.42310451E-04 3
5.95217779E-07-3.83877824E-10-2.30241880E+04 5.03432707E+00-2.10847783E+04 4
HgBr2(L) g12/00HG 1.BR 2. 0. 0.L 514.000 6000.000 C 360.39800 1
1.22785348E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.32035399E+04-4.68462349E+01 1.22785348E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.32035399E+04-4.68462349E+01-2.10847783E+04 4
7789-47-1
HgBr2 (Gas) SIGMA=2 STATWT=1 IB=154.12 Nu=225,41(2),293 HF298=-21.824 kcal
REF= Pankartz Bur Mines Bul 674 1984 p.304 {HF298=-20.424 kcal REF=JANAF 62}
HgBr2 g12/00HG 1.BR 2. 0. 0.G 200.000 6000.000 B 360.39800 1
7.40216469E+00 1.03880965E-04-4.15586114E-08 7.19399468E-12-4.51693853E-16 2
-1.32140416E+04-3.74283837E+00 5.74772163E+00 9.81241206E-03-2.16406650E-05 3
2.11236889E-08-7.57192821E-12-1.29789904E+04 3.63070899E+00-1.09822005E+04 4
7546-30-7
HgCl Calomel (Gas) HF298=78.45 kJ REF= HF298 and Data taken from Webbook 2003
quoting JANAF 1961 loose leaf. Data do not match. Max Lst Sq Error Cp @ 298 K
0.1 % and @ 1300 K 0.02%
HgCl gas Calomel T12/03HG 1.CL 1. 0. 0.G 298.150 5000.000 F 236.04270 1
4.45021150E+00 1.51707424E-04-2.26822222E-08 4.20577307E-12-2.88049761E-16 2
8.08558085E+03 5.83071658E+00 3.74145448E+00 3.69165193E-03-6.83637866E-06 3
5.88297146E-09-1.89767893E-12 8.20538451E+03 9.10829950E+00 9.43531248E+03 4
7487-94-7
HgCl2 (gas) HF298=-146.29 kJ REF=HF298 and Data taken from Webbook 2003 quoting
JANAF 1961. No gas phase data available below 1500 K.
HgCl2 T12/03HG 1.CL 2. 0. 0.G 1500.000 6000.000 F 271.49540 1
7.39652541E+00 8.32747985E-05-2.47105146E-08 3.02995739E-12-1.23771168E-16 2
-1.98011886E+04 1.55281444E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.75945426E+04 4
21908-53-2
HgO SOLID From JANAF 62 Tables HF298=-90.789+/-0.1 kJ HF0=-86.208 kJ
REF=JANAF 1962 Max Lst Sq Error Cp @ 500 K 0.03%
HgO(cr) j 6/62HG 1.O 1. 0. 0.C 200.000 1000.000 B 216.58940 1
2.66312367E+00 1.23336638E-02-1.42672615E-05 8.69510271E-09-2.27890208E-12 2
-1.21508361E+04-9.83503826E+00 1.84942837E+00 1.96686903E-02-3.52177064E-05 3
2.70297279E-08 0.00000000E+00-1.20872261E+04-6.62351034E+00-1.09193446E+04 4
Hg(N3)2 Mercuric azide (solid) HF298=556.5 kJ REF=Patnaik Comprehensive

Guide to Hazardous Properties of Chem Substances Wiley 2007.
38232-63-2
(HgN3)2 Mercurous Azide SIGMA=2 STATWT=1 IA=9.2483 IB=338.1668 IC=347.3008
Nu=2454,2438,1527,1518,636,635,472,469,439,437,181,179,122,92,90,85,81,35
HF298=155.533 kcal REF=Burcat MOPAC 2000 PM3 HF298(Solid)=141.684 kcal
REF=Gray Waddington Proc Roy Soc London A 235,(1956),106 Max Lst Sq Error
Cp @ 1300 K 0.34%.
(HgN3)2 mercur T 5/12HG 2.N 6. 0. 0.G 200.000 6000.000 D 485.22044 1
1.58529152E+01 5.80638935E-03-2.16602756E-06 3.58441185E-10-2.18258294E-14 2
7.29313684E+04-3.94980122E+01 6.94647649E+00 4.91875517E-02-9.06479742E-05 3
8.39864310E-08-2.96425927E-11 7.46583641E+04 2.41449268E+00 7.82667977E+04 4
14362-44-8
I HF298=106.76+/-0.04 kJ REF=JANAF {HF298=106.756+/-0.002 kJ REF=ATcT B}
I J 6/82I 1. 0. 0. 0.G 200.000 6000.000 A 126.90447 1
2.61667712E+00-2.66010320E-04 1.86060150E-07-3.81927472E-11 2.52036053E-15 2
1.20582790E+04 6.87896653E+00 2.50041683E+00-4.48046831E-06 1.69962536E-08 3
-2.67708030E-11 1.48927452E-14 1.20947990E+04 7.49816581E+00 1.28402035E+04 4
22541-93-1
I+ IP Data from Moore NSRDS-NBS-34 1970 and NSRDS-NBS-35 1971 HF298=1121.345
+/-0.039 kJ REF=ATcT A 2005 {HF298=1121.385+/-0.006 kJ REF=ATcT C 2011;
HF298=1121.351 kJ REF=B.McBride NASA TP-2002-211556} Max Lst Sq Error Cp @
6000 K 0.22%.
I+ g10/97I 1.E -1. 0. 0.G 298.150 6000.000 A 126.90392 1
2.65646523E+00-3.90649901E-04 2.91991981E-07-5.74950117E-11 3.62396249E-15 2
1.34076239E+05 6.90541997E+00 2.50256637E+00-2.30703725E-05 7.54852107E-08 3
-1.07234230E-10 5.61892818E-14 1.34120439E+05 7.71262789E+00 1.34866035E+05 4
20461-54-5
I- Cp S and H calculated by B. McBride HF298=-194.594+/-0.002 kJ REF=ATcT C
2011 {HF298=-194.596 kJ REF=B. Mc Bride}
I- g10/97I 1.E 1. 0. 0.G 298.150 6000.000 C 126.90502 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.41495203E+04 6.11346538E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.41495203E+04 6.11346538E+00-2.34041453E+04 4
15465-40-4
INO2 NITRO-IODINE SIGMA=2 IAIBIC=9.848 E-114 NU=1700,1279,650,569,468,305
HF298=14.4+/-1 kcal REF=estimated by Van den Berg & Troe J. Chem. Phys. 64,
(1976),736 Vib=Jacox Webbook Max Lst Sq Error Cp @ 1200 K 0.37%
INO2 NITROIODINE T10/10I 1.N 1.O 2. 0.G 200.000 6000.000 B 172.91001 1
7.52921532E+00 2.47619848E-03-9.57412542E-07 1.62126937E-10-1.00278908E-14 2
4.58240410E+03-9.54209049E+00 2.24720618E+00 2.25555639E-02-3.35797601E-05 3
2.63934641E-08-8.41637370E-12 5.82228128E+03 1.65343519E+01 7.24631999E+03 4
14696-98-1
IO T=0 STATWT=2 BE=0.340206 DE=3.6E-6 WE=681.6004 WEXE=4.3699 ALPHAE=0.0026296
T0=2091 STATWT=2 BE=0.340206 DE=3.6E-6 WE=681.6004 WEXE=4.3699 ALPHAE=0.0026296
T0=21577.81 STATWT=2 BE=0.27635 DE=3.2E-6 WE=514.57 WEXE=5.52 ALPHAE=0.00273
T0=24698 STATWT=2 BE=0.27635 DE=3.2E-6 WE=514.57 WEXE=5.52 ALPHAE=0.00273
HF298=126 +/- 18 kJ REF=C.W.Chase JPCRD 25 (1966),1297 {H298=125.04+/-1. kJ
IO T02/97I 1.O 1. 0. 0.G 200.000 6000.000 A 142.90387 1
4.43373036E+00 8.12520620E-04-3.07327741E-07 6.49186840E-11-1.64640359E-15 2
1.36225573E+04 2.96744910E+00 2.90243248E+00 5.16413407E-03-6.69836698E-06 3
5.78794148E-09-2.15394553E-12 1.41080990E+04 1.10195868E+01 1.51542304E+04 4
184842-55-5
IO2 I-O-O SIGMA=1 STATWT=2 IA=1.1391 IB=33.4021 IC=34.5412 NU=1500,150,
275 HF298=116.5+/- 40 kJ REF= C.W.Chase JPCRD 25 (1966),1297 Max Lst Sq Error
Cp @ 1300 K 0.22%
IO2 I-O-O T 5/12I 1.O 2. 0. 0.G 200.000 6000.000 D 158.90327 1
5.98554587E+00 1.00993448E-03-3.88838303E-07 6.56598195E-11-4.05317146E-15 2
1.20886518E+04 1.04058596E+00 5.01488359E+00 4.03670015E-03-5.27432285E-06 3
4.73351490E-09-1.84252710E-12 1.23751571E+04 6.06532681E+00 1.40116495E+04 4
13494-92-3
IO2 O-I-O SIGMA=2 STATWT=2 IA=3.4373 IB=12.1991 IC=16.3491 NU=765,192,
800 HF298=159.3+/- 25 kJ REF= C.W.Chase JPCRD 25 (1966),1297 Max Lst Sq Error
Cp @ 2300 K 0.13%.
IO2 O-I-O T 5/12I 1.O 2. 0. 0.G 200.000 6000.000 D 158.90327 1
6.34102084E+00 6.83348243E-04-2.69576012E-07 4.62345600E-11-2.88443176E-15 2
1.70776897E+04-2.88252768E+00 3.42630917E+00 1.04246811E-02-1.18836197E-05 3
5.37821270E-09-5.47439969E-13 1.77689995E+04 1.16760892E+01 1.91592770E+04 4
13870-16-1
IO3 SIGMA=3 STATWT=2 IA=IB=14.7650 IC=16.7280 NU=780,357,809.(2),326.(2)
HF298=241.9+/- 50 kJ REF= C.W.Chase JPCRD 25 (1966),1297 Max Lst Sq Error
Cp @ 1200 K 0.20%
IO3 T 5/12I 1.O 3. 0. 0.G 200.000 6000.000 D 174.90267 1
8.79038672E+00 1.25737664E-03-4.96752136E-07 8.52807901E-11-5.32404864E-15 2
2.61270605E+04-1.59036835E+01 1.87546215E+00 2.97337621E-02-4.73077336E-05 3
3.59377667E-08-1.06082894E-11 2.75649244E+04 1.74919411E+01 2.90937169E+04 4
15513-81-2
IT Tritium Iodide HF0=27.968+/-05 kJ REF=Burcat estim from HF0(HI) based on
vibration We=1322.62 for TI from Guelechvili et al J Mol. Spectr 85(2),(1981),
253. Cp, S, and H-H0 from Table values of Haar Friedman Beckett NBS Monograph
20 1961 Max Lst Sq Error Cp @ 500 K 0.25%.
TI Tritium Iodid T12/15H 3.I 1. 0. 0.G 200.000 5000.000 B 129.92052 1
3.64739686E+00 9.72774533E-04-3.96236995E-07 7.61819401E-11-5.43283281E-15 2
8.72471172E+02 4.70107605E+00 3.74816121E+00-3.04543035E-03 1.16364052E-05 3
-1.25999525E-08 4.55549997E-12 1.02677559E+03 5.09204930E+00 2.08898781E+03 4
7553-56-2
I2 REFERENCE ELEMENT Gurvich's table 1989 HF298=0. Max Lst Sq Error Cp @
320 K 0.30%
I2(cr) tpis89I 2. 0. 0. 0.S 200.000 386.750 B 253.80894 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.05757713E+01 2.26905653E-01-1.12461644E-03 3
2.41678452E-06-1.84901376E-09-8.99721617E+02 3.88598962E+01 0.00000000E+00 4
I2(L) tpis89I 2. 0. 0. 0.L 386.750 6000.000 B 253.80894 1
9.56821268E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.20451948E+03-3.63733927E+01 9.56821268E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.20451948E+03-3.63733927E+01 0.00000000E+00 4
7553-56-2
I2 Gas From Gurvich's table 1989 HF298=62.417+/-0.004 kJ REF=ATcT B
{HF298=62.42+/-0.08 kJ and HF=0 ABOVE 457.7 K. REF=JANAF + Gurvich 89} Max Lst
Sq Error Cp @ 6000 K ***1.40%***
I2 gas tpis89I 2. 0. 0. 0.G 200.000 6000.000 B 253.80894 1
4.56588102E+00-3.42229361E-04 4.84410977E-07-1.42632157E-10 1.14951099E-14 2
6.16023838E+03 5.41958286E+00 3.87234634E+00 3.64265414E-03-7.95349191E-06 3
7.82149773E-09-2.80608071E-12 6.24644830E+03 8.49410267E+00 7.50675626E+03 4
184825-25-0
I2O I-I-O SIGMA=1 STATWT=3 IA=5.1010 IB=112.5438 IC=117.6448 NU=750,100,
170 HF298=106.7+/- 40 kJ REF= C.W.Chase JPCRD 25 (1966)1297 Max Lst Sq Error
Cp @ 1200 K 0.07%.
I2O I-I-O T 5/12I 2.O 1. 0. 0.G 200.000 6000.000 E 269.80834 1
6.67743243E+00 3.35543059E-04-1.32618668E-07 2.27735031E-11-1.42199290E-15 2
1.07480134E+04 1.43597484E+00 4.83414621E+00 7.77522843E-03-1.20331655E-05 3
8.84996503E-09-2.52446582E-12 1.11361167E+04 1.03678968E+01 1.28329872E+04 4
39319-71-6
I2O I-O-I SIGMA=2 STATWT=1 IA=2.8860 IB=119.9153 IC=122.8013 NU=475,100,
525 HF298=119.5+/- 25 kJ REF= C.W.Chase JPCRD 25 (1966)1297 Max Lst Sq Error
Cp @ 700 K 0.17%
I2O I-O-I T 5/12I 2.O 1. 0. 0.G 200.000 6000.000 E 269.80834 1
6.71880209E+00 2.96281801E-04-1.18004129E-07 2.03666640E-11-1.27617041E-15 2
1.22855189E+04-1.40788268E+00 3.56027914E+00 1.67428759E-02-3.36583449E-05 3
3.08649622E-08-1.05936021E-11 1.28081747E+04 1.31005469E+01 1.43724645E+04 4
7439-88-5
Ir (sol) Iridium REFERENCE ELEMENT Calculated from Gurvic's Thermel 1992
HF298=0. kJ Max Lst Sq Error Cp @ 4000 K 0.39%
IR (cr) Iridium T 8/10IR 1. 0. 0. 0.S 298.150 2720.000 B 192.21700 1
3.12748335E+00 2.66314435E-05 5.72352901E-07-2.05605606E-10 3.10639151E-14 2
-9.87100754E+02-1.36884967E+01 2.84948295E+00 2.01970716E-04 1.56773265E-06 3
-1.82288867E-09 7.55628355E-13-8.69155364E+02-1.20832139E+01 0.00000000E+00 4
IR (l) Iridium R T 8/10IR 1. 0. 0. 0.L 2720.000 6000.000 B 192.21700 1
5.21920918E+00 7.01209382E-04-2.25509100E-07 3.24110289E-11-1.76996103E-15 2
-1.16786469E+03-2.84483015E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7439-88-5
Ir Iridium Calculated from Gurvich's Thermel 1992 HF298=160.134 kcal
{HF298=150.09 kcal REF=enviromentalchemistry.com} Max Lst Sq Error H-H298 @
300 K *** 2.12% ***
Ir (g) Iridium T08/10IR 1. 0. 0. 0.G 298.150 6000.000 B 192.21700 1
1.54357493E+00 1.76570672E-03-5.57103859E-07 8.09797319E-11-4.32706919E-15 2
8.01531846E+04 1.42271090E+01 2.49366441E+00 2.45098747E-04-1.47704592E-06 3
2.80385870E-09-1.23674548E-12 7.98358104E+04 9.04518064E+00 8.05820976E+04 4
7440-09-7
K(S,L) REFERENCE ELEMENT REF=CODATA 1989, NASA-Glen.
K(cr) REF ELEMENT CODA89K 1. 0. 0. 0.C 200.000 336.860 B 39.09830 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.08951123E+00 6.16320193E-02-2.40731903E-04 3
3.27255823E-07 0.00000000E+00-6.36098059E+02 9.11736910E+00 0.00000000E+00 4
K(L) REF ELEMENT CODA89K 1. 0. 0. 0.L 336.860 2200.000 B 39.09830 1
4.64954931E+00-2.79174106E-03 1.80836337E-06 3.41244868E-11-4.48782184E-15 2
-1.01467797E+03-1.71767347E+01 4.22910563E+00-7.06885543E-04-2.12965848E-06 3
3.36227270E-09-1.05902602E-12-9.45117514E+02-1.52340054E+01 0.00000000E+00 4
7440-09-7
K gas REF=JANAF 1983 HF298=89.0+/-0.4 kJ REF=CODATA 89 Max Lst Sq Error Cp
@ 6000 K ***1.34% ****
K g 7/97K 1. 0. 0. 0.G 200.000 6000.000 B 39.09830 1
2.11462969E+00 8.27022087E-04-5.98521089E-07 1.69782546E-10-1.29057840E-14 2
1.00903059E+04 7.12148774E+00 2.50000729E+00-7.51812070E-08 2.70168694E-10 3
-3.95192413E-13 2.00364610E-16 9.95880307E+03 5.04054463E+00 1.07041786E+04 4
24203-36-9
K+ (ion) REF=JANAF 1983 HF298=514.0 kJ
K+ J12/83K 1.E -1. 0. 0.G 298.150 6000.000 B 39.09775 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
6.10751051E+04 4.34740449E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 6.10751051E+04 4.34740449E+00 6.18204801E+04 4
7757-79-1
KNO3 (S,L) Potasium Nitrate REF=McBride, Zehe, Gordon NASA/TP-2002-211556
HF298=-494.0+/-0.5 kJ REF=Gurvich 1982+1991 Max Lst Sq Error Cp @ 300 K 0.03%
KNO3(a) Rhombic G09/02K 1.N 1.O 3. 0.C 200.000 402.000 B 101.10320 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.27228768E+02-3.37546448E+00 1.90895706E-02 3
-4.65580008E-05 4.14595689E-08-7.10865075E+04-7.91333595E+02-5.94142048E+04 4
KNO3(b) Hexagonal G09/02K 1.N 1.O 3. 0.C 402.000 607.700 B 101.10320 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.11832358E+03-3.39709442E+01 1.04795707E-01 3
-1.42778041E-04 7.24825679E-08-4.55407739E+05-1.68673429E+04-5.94142048E+04 4
KNO3(L) T 8/13K 1.N 1.O 3. 0.L 607.700 6000.000 B 101.10324 1
1.69584351E+01-5.98161891E-07 6.34305116E-10-1.83709849E-13 1.57021520E-17 2
-6.34510918E+04-7.91884021E+01 1.69834840E+01-1.27687855E-04 2.40052303E-07 3
-1.98487509E-10 6.09423344E-14-6.34550112E+04-7.93031832E+01-5.94142048E+04 4
7757-79-1
KNO3(G) Potasium Nitrate REF=McBride, Zehe, Gordon NASA/TP-2002-211556
SIGMA=2 STATWT=1 IAIBIC=12000. Nu=1460,1031,720,230,1293,721,160,827,60
HF298=-315.833 kJ REF=Gurvich 1982+1991 Max Lst Sq Error Cp @ 1300 K 0.32%
KNO3 T 8/13K 1.N 1.O 3. 0.G 200.000 6000.000 B 101.10324 1
9.87342453E+00 3.17259502E-03-1.23555664E-06 2.10172025E-10-1.30387485E-14 2
-4.15786659E+04-2.08830787E+01 4.62636878E+00 1.20451266E-02 5.32708814E-06 3
-1.98877473E-08 9.89676003E-12-3.99129041E+04 7.43030110E+00-3.79857488E+04 4
12401-70-6
KO Potasium Monooxide From Tables of Gurvitch 1982 to 6000 K HF298=64.733+/-20.
kJ REF=Gurvitch 1982 Max Lst Sq Error Cp @ 2500 K 0.55%
KO tpis82K 1.O 1. 0. 0.G 200.000 6000.000 D 55.09770 1
4.88654220E+00-7.59554287E-04 5.60051278E-07-1.15492716E-10 6.95255595E-15 2
6.26190776E+03 1.15272755E+00 2.98485755E+00 7.85706033E-03-1.61611936E-05 3
1.52066125E-08-5.30883776E-12 6.66166515E+03 1.02546868E+01 7.78558376E+03 4
584-08-7
K2CO3(g) Potasium Carbonate STATWT=1. SIGMA=2. IAIBIC=150000. Nu=1450,1050,720,
270,260,880,200,230(2),1400,700,60 HF298=-811.69+/-20. kJ REF=Gurvitch 1982
K2CO3 tpis82K 2.C 1.O 3. 0.G 200.000 6000.000 C 138.20550 1
1.25928194E+01 3.45701982E-03-1.34630904E-06 2.29017436E-10-1.42083481E-14 2
-1.09278156E+05-3.24339975E+01 5.12282113E+00 2.58489047E-02-2.58967159E-05 3
1.13811399E-08-1.53781054E-12-1.07303942E+05 5.71376772E+00-1.04834700E+05 4
12136-45-7
K2O(g) HF298=-74.09 kJ REF=NASA (Glen) database Originating from Gurvich 1982
Max Lst sq Error Cp @ 400 K 0.16% Cp @ 1300 K 0.13%.
K20 T 1/03K 2.O 1. 0. 0.G 200.000 6000.000 B 94.19600 1
6.85373450E+00 1.20610755E-04-3.58446400E-08 4.41811547E-12-1.85943403E-16 2
-1.10138636E+04-4.75445780E+00 4.46818995E+00 1.27465910E-02-2.62629170E-05 3
2.45126610E-08-8.52179219E-12-1.06216912E+04 6.17284336E+00-8.91056719E+03 4
17014-71-0
K2O2(g) HF298=-191.566 kJ REF=NASA (Glen) database Originating from Gurvich
1982 Max Lst sq Error Cp @ 400 K 0.18% Cp @ 1300 K 0.15%.
K2O2 T 1/03K 2.O 2. 0. 0.G 200.000 6000.000 B 110.19540 1
9.31212268E+00 7.27176294E-04-2.92192682E-07 5.09662863E-11-3.22456333E-15 2
-2.60045018E+04-1.67867684E+01 3.88984198E+00 2.72139924E-02-5.18905525E-05 3
4.60841100E-08-1.55025439E-11-2.50345980E+04 8.51183208E+00-2.30399627E+04 4
7439-90-9
Kr HF298=0.0 KJ REF=C.E. Moore U.S. Nat. Bur. Stand. NSRDS-NBS 34/35 1970.
Max Lst Sq Error Cp 0.0%.
Kr REF Elements g 8/97KR 1. 0. 0. 0.G 200.000 6000.000 B 83.80000 1
2.50001436E+00-2.78190281E-08 1.74071629E-11-4.31400304E-15 3.66743374E-19 2
-7.45380247E+02 5.49087778E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 5.49095651E+00 0.00000000E+00 4
16915-28-9
Kr+ HF298=1356.954 kJ HF0=1350.756 kJ REF=Sugar & Musgrove JPCRD 20,(1991),
1213 {HF298=1356.956+/-9.84E-4 kJ REF=ATcT A} Max Lst Sq Error Cp @ 1300 K
0.49%.
Kr+ g 7/97KR 1.E -1. 0. 0.G 298.150 6000.000 B 83.79945 1
2.36497979E+00 1.27777445E-04 3.61872531E-08-1.73046684E-11 1.53456326E-15 2
1.62522530E+05 7.67137103E+00 2.49760846E+00 1.45839121E-05-1.92982926E-08 3
-2.15798802E-11 4.18601780E-14 1.62457997E+05 6.88748457E+00 1.63203113E+05 4
13773-81-4
KrF2 DiFluoroKripton SIGMA=2 STATWT=1 Be=0.12065 Nu=593,449,235(2) exper
HF298=15.7 kcal REF=Solomon et al Inorg. Bioorg. Chem. Wiley 2013 {HF298=376.
kJ REF=JANAF76} Max Lst Sq Error Cp @ 700 K 0.26%.
KrF2 T 2/16KR 1.F 2. 0. 0.G 200.000 6000.000 B 121.79681 1
7.10035656E+00 4.20745224E-04-1.67494108E-07 2.88991463E-11-1.81041751E-15 2
5.66642695E+03-1.02817478E+01 2.66530795E+00 2.36122327E-02-4.76698748E-05 3
4.38838689E-08-1.51108384E-11 6.39792186E+03 1.00731192E+01 7.90050165E+03 4
7439-95-4
Mg Magnesium REFERENCE ELEMENT HF298=0 REF=Alcok Chase & Itkin JPCRD 22 (1993)
1-85 McBride Gordon & Reno NASA TP-3287 (1993) {Mg(L) HF298=4.79 kJ REF=JANAF}
Mg(cr) L 93MG 1. 0. 0. 0.S 200.000 923.000 A 24.30500 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.68356925E+00 7.65821860E-03-1.50354361E-05 3
1.46497997E-08-4.91736063E-12-7.36131646E+02-7.41399176E+00 0.00000000E+00 4
Mg(L) L 93MG 1. 0. 0. 0.L 923.000 6000.000 A 24.30500 1
4.12531827E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-6.58991948E+02-1.93782858E+01 4.12531827E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.58991948E+02-1.93782858E+01 0.00000000E+00 4
7439-95-4
Mg Magnesium HF298=147.10+/-0.8 kJ HF0=145.90 kJ REF=JANAF 83 REF=McBride 97
Mg J 9/83MG 1. 0. 0. 0.G 200.000 6000.000 A 24.30500 1
2.31664484E+00 3.65866339E-04-2.33227803E-07 5.37117570E-11-2.99513065E-15 2
1.70119233E+04 4.63449516E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.69465876E+04 3.63433014E+00 1.76919626E+04 4
14581-92-1
Mg+ Magnesium ion HF298=891.047 kJ HF0=883.631+/-1.3 kJ REF=Kaufman &
Martin JPCRD 20,(1991),83 Max Lst Sq Error Cp @ 6000 K 0.007%
Mg+ g 6/97MG 1.E -1. 0. 0.G 298.150 6000.000 A 24.30445 1
2.50436286E+00-9.52643105E-06 7.12820817E-09-2.20778708E-12 2.43149667E-16 2
1.06420863E+05 4.30394336E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.06422335E+05 4.32744346E+00 1.07167710E+05 4
12068-51-8
MgAl2O4 Magnesium aluminium oxide Solid. Compiled from JANAF 79 table
HF298(S)=-2299.11+/-1.3 kJ HF298(L)=-2106.53 kJ REF=JANAF 79 Max Lst Sq
Error Cp @ 300 K 0.17%
MgAL2O4(cr) j12/79MG 1.AL 2.O 4. 0.S 200.000 2408.000 B 142.26568 1
1.38156292E+01 1.15568860E-02-5.58980160E-06 1.95865488E-09-2.58959611E-13 2
-2.81391242E+05-7.20235682E+01-1.16252587E+01 1.60819200E-01-3.42575376E-04 3
3.45233631E-07-1.32229134E-10-2.77792828E+05 4.13925719E+01-2.76517798E+05 4
MgAL2O4(L) j12/79MG 1.AL 2.O 4. 0.L 2408.000 6000.000 B 142.26568 1
2.64188749E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.68831666E+05-1.41984261E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.76517798E+05 4
12007-25-9
MgB2 (cr) Magnesium diboride from JANAF65 table. HF298=-92+/-8.4 kJ Max Lst Sq
Error Cp @ 200 K ***1.4%***
MgB2 (cr) T10/15MG 1.B 2. 0. 0.S 200.000 2000.000 C 45.92700 1
6.56841215E+00 7.03976654E-04 1.84939782E-06-5.34782610E-10 1.40042030E-14 2
-1.32345866E+04-3.37851979E+01-3.14044309E+00 5.64009871E-02-1.20624475E-04 3
1.18199138E-07-4.22341991E-11-1.17834519E+04 9.80520120E+00-1.10649936E+04 4
12007-25-9
MgB2 g Magnesium diboride SIGMA=2 STATWT=1 IA=2.2214 IB=8.1309 IC=10.3523
Nu=1126,485,438 HF298=199.453+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @
1200 K 0.20%.
MgB2 MgDiboride T10/15MG 1.B 2. 0. 0.G 200.000 6000.000 B 45.92700 1
6.14433700E+00 8.79038680E-04-3.44869419E-07 5.89429921E-11-3.66864653E-15 2
9.83336333E+04-5.56508287E+00 2.83175740E+00 1.38888214E-02-2.12119521E-05 3
1.60304162E-08-4.80526232E-12 9.90644662E+04 1.06177390E+01 1.00368074E+05 4
14519-11-0
MgBr Magnesium Bromide Compiled from Gurvich's 1996 tables. HF298=6.2+/-20 kJ
REF=McBride 01 {HF298=-35.34+/-41.8 kJ HF0=-27.7 kJ REF=JANAF} Max Lst Sq
Error Cp @ 1300 K 0.27%
MgBr tpis96MG 1.BR 1. 0. 0.G 200.000 6000.000 B 104.20900 1
4.63724749E+00-2.98621911E-04 2.55005787E-07-5.63128576E-11 3.57858906E-15 2
-6.82134445E+02 2.99992767E+00 3.14478542E+00 7.22939852E-03-1.52542204E-05 3
1.45549877E-08-5.13405411E-12-4.09239117E+02 9.95005776E+00 7.41272186E+02 4
7789-48-2
MgBr2 Solid Hexagonal & Liquid Magnesium dibromide Compiled from Gurvich's 96a
tables HF298(cr)=-526+/-2.5 kJ {HF298(solid)=-524.26+/-2.1 kJ
HF298(liq)=-490.41 kJ REF=JANAF 74} Polynomials meeting point at 500 K Max Lst
Sq Error Cp @ 800 K 0.002%.
MgBr2(cr) tpis96MG 1.BR 2. 0. 0.S 298.150 984.000 C 184.11300 1
7.06018505E+00 9.18193962E-03-1.20609507E-05 8.78729983E-09-2.46739012E-12 2
-6.56921113E+04-2.84477948E+01 2.34604788E+00 4.79268632E-02-1.33334210E-04 3
1.79817089E-07-9.39671261E-11-6.52255728E+04-9.06114199E+00-6.32628982E+04 4
MgBr2(L) tpis96MG 1.BR 2. 0. 0.L 984.000 6000.000 C 184.11300 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-6.36337806E+04-5.24663768E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.36337806E+04-5.24663768E+01-6.32628982E+04 4
7789-48-2
MgBr2 Magnesium Dibromide SIGMA=2 STATWT=1 IB=145. Nu=190,90(2),490
HF298=-306.7+/-10. kJ REF=Gurvich 1996a {HF298=-302.92+/-10.5 kJ REF=JANAF 74}
MgBr2 tpis96MG 1.BR 2. 0. 0.G 200.000 6000.000 B 184.11300 1
7.30974397E+00 2.04699365E-04-8.26324509E-08 1.43922806E-11-9.07682017E-16 2
-3.91233141E+04-6.16118415E+00 5.05117011E+00 1.24777435E-02-2.60040328E-05 3
2.45264394E-08-8.60602484E-12-3.87677839E+04 4.10874422E+00-3.68925191E+04 4
546-93-0
MgCO3 Solid Magnesium Carbonate cristal hexagonal & liquid Compiled from
Gurvich's 96a tables HF298=-1096.+/-3 kJ REF=McBride 01 {HF298=-1111.69+/-8.
kJ REF=JANAF 66} Max Lst Sq Error H @ 200 K 0.50%
MgCO3(cr) tpis96MG 1.C 1.O 3. 0.S 200.000 500.000 D 84.31390 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.32829140E+00 2.51104988E-02 4.30003476E-05 3
-1.75967358E-07 1.49324140E-10-1.33432483E+05-7.87790841E+00-1.31817750E+05 4
MgCO3(cr) T 8/13MG 1.C 1.O 3. 0.C 500.000 1263.000 D 84.31390 1
7.38400697E+00 1.02948176E-02-1.75939866E-06 4.22560335E-10 0.00000000E+00 2
-1.34582267E+05-3.75527252E+01 3.46273397E+00 2.76481260E-02-3.08535436E-05 3
2.22748300E-08-6.19016011E-12-1.33864635E+05-1.90083167E+01-1.31817750E+05 4
MgCO3(L) tpis96MG 1.C 1.O 3. 0.L 1263.000 6000.000 D 84.31390 1
1.80407505E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.33648045E+05-9.61554005E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.31817750E+05 4
14989-29-8
MgCl Magnesium Chloride Compiled from Gurvich's 1996a table. HF298=-54.7+/-6.
kJ REF=McBride 01 {HF298=-43.51+/-42. kJ REF=JANAF 66} Max Lst Sq Error Cp
@ 6000 K 0.26%
MgCL tpis96MG 1.CL 1. 0. 0.G 200.000 6000.000 B 59.75770 1
4.45233477E+00 4.47541304E-05 3.13974741E-08-2.21484365E-12-4.14934710E-16 2
-7.95448763E+03 2.58344688E+00 2.86220465E+00 8.12085031E-03-1.63301389E-05 3
1.50602607E-08-5.18732015E-12-7.67679797E+03 9.94824978E+00-6.57944810E+03 4
32195-53-2
Magnesium Chloride Cation T0=0 STATWT=1 We=400. WeXe=2. Be=0.2415 ALPHAE=164E-5
T0=9000. STATWT=6 We=400. WeXe=2. Be=0.2415 ALPHAE=164E-5
T0=30000. STATWT=1 We=400. WeXe=2. Be=0.2415 ALPHAE=164E-5 REF=JANAF 68
HF298=640.2 kJ REF=McBride 01 {HF298=652.7+/-84. kJ REF=JANAF 68} Max Lst Sq
Error Cp 2000 K 0.91%
MgCL+ g 1/01MG 1.CL 1.E -1. 0.G 298.150 6000.000 B 59.75715 1
6.34295277E+00-3.78668229E-03 2.47047991E-06-5.09945666E-10 3.40311555E-14 2
7.57173384E+04-8.24246500E+00 3.39161084E+00 4.98822579E-03-8.94226129E-06 3
7.46784442E-09-2.35458387E-12 7.65687489E+04 7.01403574E+00 7.77363106E+04 4
60175-01-1
Magnesium Chloride Fluoride Hf298=-569.02+/-21. kJ REF=JANAF 66 Eliminated
from new editions of JANAF & NASA Database. Available in Webbook.
MgCLF J 3/66MG 1.CL 1.F 1. 0.G 200.000 6000.000 78.75610 1
6.57082252E+00 4.48876208E-04-1.77994819E-07 3.06318205E-11-1.91554544E-15 2
-7.05235977E+04-5.83555414E+00 3.15704293E+00 1.64534790E-02-3.01126869E-05 3
2.57974606E-08-8.42487547E-12-6.98910040E+04 1.02255402E+01-6.84374665E+04 4
7786-30-3
MgCl2 Solid Hexagonal & Liquid Compiled from Gurvic's 96a Tables
HF298(sol)=-644.3+/-0.7 kJ {HF298(S)=-641.62+/-0.46 kJ HF298(L)=-601.58 kJ
REF=JANAF 65} Polynomials for the solid join at 500 K and for liquid @ 2000 K
Max Lst Sq Error G @ 200 K 0.1%.
MgCL2(cr) T10/13MG 1.CL 2. 0. 0.S 200.000 500.000 C 95.21040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.21840617E+00 3.38986141E-02-7.07622993E-05 3
6.32297216E-08-1.58586541E-11-7.94495736E+04-1.50474293E+01-7.74910368E+04 4
MgCL2(cr) T10/13MG 1.CL 2. 0. 0.S 500.000 987.000 C 95.21040 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.75490938E+00 9.88824307E-03-1.33945043E-05 3
9.65605536E-09-2.68358487E-12-7.98521092E+04-3.01648240E+01-7.74910368E+04 4
MgCL2(L) T10/13MG 1.CL 2. 0. 0.L 987.000 2000.000 E 95.21040 1
1.61239596E+01-1.03132057E-02 7.98548623E-06-2.88272137E-09 4.00079031E-13 2
-8.37146960E+04-8.19493656E+01 1.61239596E+01-1.03132057E-02 7.98548623E-06 3
-2.88272137E-09 4.00079031E-13-8.37146960E+04-8.19493656E+01-7.74910368E+04 4
MgCL2(L) T10/13MG 1.CL 2. 0. 0.L 2000.000 6000.000 E 95.21040 1
1.14561592E+01-6.15006386E-04 1.80963427E-07-2.45116094E-11 1.26179523E-15 2
-7.66601407E+04-5.10318119E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-7.74910368E+04 4
7786-30-3
MgCl2 Magnesium dichloride SIGMA=2 STATWT=1 IB=56. Nu=320,110(2),595
REF=Gurvich 96 HF298=-399.17+/-5. kJ REF=McBride 01 {HF298=-392.46+/-2.1 kJ
MgCL2 tpis96MG 1.CL 2. 0. 0.G 200.000 6000.000 C 95.21040 1
7.20631135E+00 3.12721065E-04-1.25428145E-07 2.17525719E-11-1.36775128E-15 2
-5.02404321E+04-8.57711927E+00 4.22541958E+00 1.57051695E-02-3.14023063E-05 3
2.87869126E-08-9.90120632E-12-4.97414608E+04 5.14671518E+00-4.80088299E+04 4
14953-28-7
MgF Magnesium MonoFluoride Compiled from Gurvich's 1996 table HF298=-232.27
+/-10. kJ REF=McBride 01 {HF298=-236.81+/-8.4 kJ REF=JANAF 76} Max Lst Sq
Error Cp @ 400 K 0.12%
MgF tpis96MG 1.F 1. 0. 0.G 200.000 6000.000 43.30340 1
4.18540176E+00 4.22201729E-04-1.67780135E-07 3.57637796E-11-2.49417137E-15 2
-2.92646387E+04 2.47210525E+00 2.84068893E+00 5.31155208E-03-6.76601526E-06 3
3.82934282E-09-7.42475602E-13-2.89655878E+04 9.09128867E+00-2.79351149E+04 4
21308-25-8
Magnesium Fluoride Cation T0=0 STATWT=1 We=718.5 WeXe=4.90 Be=0.5162
ALPHAE=0.00463 T0=2600. STATWT=6 T0=3500. STATWT=2 T0=15000. STATWT=3.
T0=20000. STATWT=1 T0=28000. STATWT=3. T0=29000. STATWT=6 T0=30000.
STATWT=2. REF=JANAF 75 HF298=516.87+/-38. kJ REF=McBride 01 {HF298=512.29
+/-46. kJ REF=JANAF 75} Max Lst Sq Error Cp @ 1200 K ***3.22%***
MgF+ g 2/01MG 1.F 1.E -1. 0.G 298.150 6000.000 43.30285 1
5.56350638E+00 1.70635114E-03-1.34966259E-06 3.12906824E-10-2.29615212E-14 2
5.96621492E+04-7.85858275E+00 3.29165220E+00 3.23079242E-03-7.90110669E-06 3
1.66138175E-08-9.02501515E-12 6.10807805E+04 6.40298724E+00 6.21645503E+04 4
7783-40-6
MgF2 Solid and Liquid Magnesium Fluoride From Gurvich's 96a tables
HF298(sol)=-1124.2+/-1.3 kJ REF=Gurvich & JANAF 75 HF298(L)=-1072.36 kJ
MgF2(cr)I tpis96MG 1.F 2. 0. 0.S 200.000 500.000 B 62.30181 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.15876596E+00 1.96088406E-03 1.05361508E-04 3
-2.77411092E-07 2.08833166E-10-1.36719544E+05-1.43472020E+01-1.35209411E+05 4
MgF2(cr) T 8/13MG 1.F 2. 0. 0.C 500.000 1536.000 B 62.30181 1
-5.74746386E+00 4.84690777E-02-5.79762850E-05 3.11910464E-08-6.27729213E-12 2
-1.34562027E+05 2.89848765E+01 3.62917262E+00 2.18290076E-02-3.30132231E-05 3
2.38430630E-08-6.62893690E-12-1.37032324E+05-1.90908555E+01-1.35209411E+05 4
MgF2(L) tpis96MG 1.F 2. 0. 0.L 1536.000 6000.000 B 62.30181 1
1.14017543E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.34053966E+05-5.72606068E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.35209411E+05 4
7783-40-6
MgF2 Magnesium Fluoride SIGMA=2 STATWT=1 IB=19.8 Nu=540,165(2),825
REF=Gurvich 96a HF298=-735.5+/-16.7 kJ REF=McBride 01 {HF298=-726.76+/-16.7 kJ
MgF2 tpis96MG 1.F 2. 0. 0.G 200.000 6000.000 C 62.30181 1
6.94356868E+00 5.79628400E-04-2.29301715E-07 3.94015243E-11-2.46140523E-15 2
-9.06892320E+04-1.02756318E+01 3.50345325E+00 1.53263516E-02-2.55678363E-05 3
2.03188065E-08-6.24993952E-12-8.99966556E+04 6.21245571E+00-8.84595797E+04 4
68193-66-8
MgF2+ Magnesium Fluoride Cation T0=0 SIGMA=2 STATWT=4 B0=0.116677
Nu=500,200(2),800 T0=20000. STATWT=4 T0=25000. STATWT=2. REF=JANAF 75
HF298=582.9+/-21. kJ REF=McBride 01 {HF298=592.+/-20.9 kJ REF=JANAF 75}
MgF2+ g 2/01MG 1.F 2.E -1. 0.G 298.150 6000.000 C 62.30126 1
6.93847153E+00 6.19707068E-04-2.63744438E-07 4.86398187E-11-3.04692547E-15 2
6.78579519E+04-8.96995038E+00 3.48833233E+00 1.54926761E-02-2.57155421E-05 3
2.01855102E-08-6.11094947E-12 6.85429020E+04 7.53038220E+00 7.00813595E+04 4
14332-53-7
MgH Magnesium monohydride Compiled from Gurvich's 96a table HF298=229.8+/-6.
kJ REF=McBride 01 {HF298=169.03 kJ REF=JANAF 66} Max Lst Sq Error Cp @
2400 K 0.75%.
MgH tpis96MG 1.H 1. 0. 0.G 200.000 6000.000 B 25.31294 1
2.77689453E+00 2.40031446E-03-1.00100022E-06 1.47762452E-10-7.07914384E-15 2
2.67490281E+04 6.82235726E+00 3.78823433E+00-3.27257716E-03 1.16243767E-05 3
-1.21230116E-08 4.29986983E-12 2.65719789E+04 2.20999337E+00 2.76367584E+04 4
12141-11-6
MgOH Magnesium hydroxide SIGMA=1 STATWT=2 IB=5.9 Nu=690,310(2),3700
REF=Gurvich 96a HF0=-130+/-12. kJ REF=Gurvich 96 {HF298=-164.76+/-37.7 kJ
MgOH tpis96MG 1.O 1.H 1. 0.G 200.000 6000.000 C 41.31234 1
5.45753102E+00 1.44426831E-03-4.36510956E-07 6.13680965E-11-3.14900388E-15 2
-1.76161013E+04-3.55168806E+00 2.60105362E+00 1.79829433E-02-3.52516330E-05 3
3.20308455E-08-1.08397020E-11-1.72489795E+04 9.10169060E+00-1.59274545E+04 4
60172-61-4
MgOH+ Magnesium Hydroxide Cation SIGMA=1 STATWT=1 B0=0.491933
Nu=700,490(2),3650 REF=JANAF 75 HF298=615.769 kJ REF=McBride 01
{HF298=584.42+/-62.8 kJ REF=JANAF 75} Max Lst Sq Error Cp @ 6000 K 0.08%
MgOH+ g 1/01MG 1.O 1.H 1.E -1.G 298.150 6000.000 C 41.31179 1
5.31327463E+00 1.59813686E-03-4.95356491E-07 7.16395903E-11-3.94744183E-15 2
7.23544343E+04-4.31651094E+00 1.73498139E+00 1.95552500E-02-3.42887209E-05 3
2.82993266E-08-8.81708996E-12 7.29243326E+04 1.21350888E+01 7.40596102E+04 4
7693-27-8
MgH2(b) Solid Tetragonal and MgH2 Liquid Compiled from Gurvich's 1996a tables.
HF298=-75.7+/-2. kJ REF=Gurvich 96a Max Lst Sq Error Cp @ 200 K 0.83%
MgH2(b) tpis96MG 1.H 2. 0. 0.S 200.000 600.000 C 26.32088 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-8.50213517E+00 1.11055302E-01-3.62717603E-04 3
5.34827591E-07-2.89676206E-10-9.22132143E+03 3.10399633E+01-9.10456539E+03 4
MgH2(L) tpis96MG 1.H 2. 0. 0.L 600.000 6000.000 C 26.32088 1
9.02037522E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.13533677E+04-4.77778738E+01 9.02037522E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.13533677E+04-4.77778738E+01-9.10456539E+03 4
1309-42-8
MgO2H2(S) Magnesium hydroxide Hexagonal Compiled from Gurvich's 96a table
HF298(S)=-924.35+/-0.3 kJ REF=Gurvich 96a Missing 500-1100 K polynomials. Max
Mg(OH)2(cr) T 8/13MG 1.O 2.H 2. 0.C 200.000 500.000 B 58.31968 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-8.50685741E+00 1.49247689E-01-5.29952183E-04 3
9.80751264E-07-7.08832417E-10-1.12191975E+05 2.78596747E+01-1.11173118E+05 4
Mg(OH)2(L) tpis96MG 1.O 2.H 2. 0.L 1100.000 6000.000 B 58.31968 1
7.37917465E+01-2.01202536E-01 1.38360243E-04-3.32398958E-08 2.60535283E-12 2
-1.21366337E+05-3.11727616E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.11173118E+05 4
1309-42-8
MgO2H2 Magnesium hydroxide HO-Mg-OH SIGMA=2 STATWT=1 IB=20. Nu=500,150(2),
800,3700(2),310(4) HF0=547.+/-20. kJ REF=Gurvich 1996a {HF298=-572.37+/-33.5
kJ REF=JANAF 75} Max Lst Sq Error Cp @ 200 K 0.34%
Mg(OH)2 tpis96MG 1.O 2.H 2. 0.G 200.000 6000.000 C 58.31968 1
9.43696646E+00 2.84514140E-03-8.47912205E-07 1.18496932E-10-6.34159545E-15 2
-6.93197195E+04-2.19506426E+01 3.21643232E+00 3.97986003E-02-8.05825327E-05 3
7.49853342E-08-2.58714831E-11-6.85413890E+04 5.44380924E+00-6.63894575E+04 4
14332-62-8
MgI Magnesium Iodide Compiled from Gurvich's 96a tables HF298=61.2+/-20 kJ
REF=McBride 01 {HF298=24.61+/-41.8 kJ REF=JANAF 74} Max Lst Sq Error Cp @
6000 K 0.40%
MgI tpis96MG 1.I 1. 0. 0.G 200.000 6000.000 B 151.20947 1
4.54586134E+00-1.68209880E-04 2.12077914E-07-6.30524395E-11 5.15306301E-15 2
5.98594707E+03 4.48408117E+00 3.37173938E+00 6.20584696E-03-1.33797606E-05 3
1.29407560E-08-4.60675174E-12 6.17508230E+03 9.83486416E+00 7.36138594E+03 4
10377-58-9
MgI2 Magnesium Diiodide Condensed. Compiled from Gurvich's 1996a data
HF298(S)=-370.+/-2.0 kJ REF=Gurvich part2 1996 {HF298(S)=-366.94+/-6.3 kJ
HF298(L)=-342.25 kJ REF=JANAF 74} The Polynomial Error not calculated.
MgI2(S) tpis96MG 1.I 2. 0. 0.C 298.150 906.000 C 278.11394 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 8.29152890E+00 2.23272328E-03 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.70718743E+04-3.17910706E+01-4.45005178E+04 4
MgI2(L) tpis96MG 1.I 2. 0. 0.C 906.000 6000.000 C 278.11394 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-4.64129492E+04-5.17528248E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.64129492E+04-5.17528248E+01-4.45005178E+04 4
10377-58-9
MgI2 Magnesium Diiodide gas SIGMA=2 STATWT=1 IB=268. Nu=140,70(2),440
REF=Gurvich 96a HF298=-171.7+/-15 kJ REF=McBride 01 {HF298=-160.25+/-10.5 kJ
MgI2 tpis96MG 1.I 2. 0. 0.G 200.000 6000.000 C 278.11394 1
7.35080798E+00 1.61220269E-04-6.52558362E-08 1.13859904E-11-7.18976945E-16 2
-2.28823782E+04-4.26653781E+00 5.47324137E+00 1.05458355E-02-2.22791569E-05 3
2.12038767E-08-7.48635726E-12-2.25934805E+04 4.23281416E+00-2.06513708E+04 4
60195-15-5
Magnesium Nitride SIGMA=1 STATWT=4. We=700. WeXe=4.8 Be=0.5542 ALPHAE=0.0052
HF298=288.70+/-25.1 kJ HF0=289.04 kJ REF=JANAF 64 Max Lst Sq Error Cp @
400 K 0.10%
MgN J 3/64MG 1.N 1. 0. 0.G 200.000 6000.000 B 38.31174 1
4.23976492E+00 3.30091792E-04-1.07079833E-07 1.83919741E-11-1.14858655E-15 2
3.33763821E+04 2.62979357E+00 2.81483195E+00 5.67253358E-03-7.76528506E-06 3
4.91168046E-09-1.15374066E-12 3.36900255E+04 9.61659452E+00 3.47219499E+04 4
1309-48-4
MgO Solid & Liquid Magnesium Oxide Compiled from Gurvich's 96a tables
HF298=601.6+/-0.3 kJ REF Gurvich 96 {HF298(Solid)=-601.24+/-0.63 kJ
HF0(S)=-597.06 kJ HF298(Liq)=-532.61 kJ REF=JANAF 74} Polynomials above
500 K are old BcBride 7 term calculations. Cp above 2500 K differ slightly from
the values of 9 term polynomials. Max Lst Sq Error H @ 200 K 0.21%
MgO(cr) tpis96MG 1.O 1. 0. 0.S 200.000 500.000 D 40.30440 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.58297630E+00 4.30826694E-02-8.20836371E-05 3
5.82029259E-08-3.72758572E-12-7.28882592E+04 8.25449729E+00-7.23554365E+04 4
MgO(s) J12/74MG 1.O 1. 0. 0.S 500.000 3105.000 D 40.30440 1
5.04486810E+00 1.68982010E-03-7.56176950E-07 2.02868930E-10-2.05912710E-14 2
-7.40292850E+04-2.63288920E+01-4.54039530E-01 2.78732690E-02-4.90622470E-05 3
4.04741510E-08-1.26703440E-11-7.30579480E+04-6.35520200E-01-7.23554365E+04 4
MgO(L) J12/74MG 1.O 1. 0. 0.L 3105.000 5000.000 D 40.30440 1
8.05167150E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-6.98794510E+04-4.43438250E+01 8.05167150E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.98794510E+04-4.43438250E+01-7.23554365E+04 4
1309-48-4
MgO Magnesium Oxide Compiled from Gurvich's 96a table HF298=32.25+/-25. kJ
1200 K ***3.87%***
MgO tpis96MG 1.O 1. 0. 0.G 200.000 6000.000 B 40.30440 1
6.63657954E+00 7.07218830E-04-1.01743532E-06 2.70917496E-10-2.13820667E-14 2
7.96793985E+02-1.45650642E+01 2.74583621E+00 7.32623098E-03-2.06147455E-05 3
3.38241822E-08-1.67056054E-11 2.85899646E+03 8.47751582E+00 3.88012126E+03 4
12032-36-9
MgS Magnesium Sulfide SOLID and liquid Compiled from Gurvich's 96a tables.
HF298=-348.+/-5. kJ REF=McBride 01 {HF298(S)=-345.72+/-4.2 kJ REF=JANAF 77}
Missing the 500-2500 K Polynomials Max Lst Sq Error H @ 200 K 0.19%.
MgS(cr) T 8/13MG 1.S 1. 0. 0.S 200.000 500.000 D 56.37100 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-6.83054070E-01 5.17941665E-02-1.63125783E-04 3
2.34374170E-07-1.25378170E-10-4.29157606E+04-6.98849398E-02-4.18545410E+04 4
MgS(L) tpis96MG 1.S 1. 0. 0.L 2500.000 6000.000 D 56.37100 1
8.05820187E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.91992258E+04-4.01498872E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.18545410E+04 4
12032-36-9
MgS Magnesium Sulfide Compiled from Gurvich's 1996a table HF298=120.6+/-30
kJ REF=McBride 01 {HF298=-145.23+/-66.9 kJ REF=JANAF 77} Max Lst Sq Error
Cp @ 6000 K ***2.56%***
MgS tpis96MG 1.S 1. 0. 0.G 200.000 6000.000 B 56.37100 1
-1.40105256E+00 1.04629791E-02-4.80466555E-06 8.80804466E-10-5.65044958E-14 2
1.52532827E+04 3.38402746E+01 2.66491946E+00 8.96235356E-03-1.82995022E-05 3
1.69110768E-08-5.15728658E-12 1.34484907E+04 9.93335023E+00 1.45106941E+04 4
748-88-9
MgSO4 Magnesium Sulfate cristal & liquid Compiled from Gurvich's 96a tables
HF298=-1288.8+/-0.6 kJ REF=McBride 01 {HF298(S)=-1261.79+/-20.9 kJ
HF298(L)=-1246.59 kJ REF=JANAF 76} Max Lst Sq Error H @ 200 K 0.65%.
MgSO4(II) tpis96MG 1.S 1.O 4. 0.S 200.000 500.000 D 120.36860 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-7.02881378E+00 1.35090334E-01-3.68151624E-04 3
4.92694236E-07-2.51352927E-10-1.56517249E+05 2.32940078E+01-1.55006128E+05 4
MgSO4(II) T 8/13MG 1.O 4.S 1. 0.C 500.000 1283.000 D 120.36860 1
-6.44412349E+01 2.10214631E-01-1.79887252E-04 5.23666025E-08 0.00000000E+00 2
-1.37917093E+05 3.36419232E+02 5.92917331E+00 2.66127372E-02-2.72667825E-05 3
1.79781500E-08-5.00053057E-12-1.57762825E+05-2.96777173E+01-1.55006128E+05 4
MgSO4(I) tpis96MG 1.S 1.O 4. 0.S 1283.000 1410.000 D 120.36860 1
1.86421088E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.62291180E+05-9.94003145E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.55006128E+05 4
MgSO4(L) tpis96MG 1.S 1.O 4. 0.L 1410.000 6000.000 D 120.36860 1
1.86421088E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.60535214E+05-9.81549483E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.55006128E+05 4
13776-74-4
MgSiO3 Magnesium Silicate Condensed HF298(S)=-1548.92+/-4.2 kJ
HF298(L)=-1494.86+/-20.9 kJ REF=JANAF67 Max Lst Sq Error Cp @ 400 K 0.38%.
MgSiO3(I) j12/67MG 1.SI 1.O 3. 0.S 200.000 903.000 D 100.38870 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-5.10376751E+00 9.43966822E-02-2.02377495E-04 3
2.04085388E-07-7.66994043E-11-1.87543867E+05 1.64289757E+01-1.86290810E+05 4
MgSiO3(II) j12/67MG 1.SI 1.O 3. 0.S 903.000 1258.000 D 100.38870 1
1.44735177E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.91613184E+05-7.66483140E+01 1.44735177E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.91613184E+05-7.66483140E+01-1.86290810E+05 4
MgSiO3(III) j12/67MG 1.SI 1.O 3. 0.S 1258.000 1850.000 D 100.38870 1
1.47251261E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.91733453E+05-7.82881075E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.86290810E+05 4
MgSiO3(L) j12/67MG 1.SI 1.O 3. 0.L 1850.000 6000.000 D 100.38870 1
1.76125833E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.88017349E+05-9.51141155E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.86290810E+05 4
12032-30-3
MgTiO3 Magnesium Titanate Condensed HF298(S)=-1572.56+/-6.3 kJ
HF298(L)=-1497.63+/-6.3 kJ REF=JANAF 67 Max Lst Sq Error Cp @ 1800 K 0.18%.
MgTiO3(cr) j 6/67MG 1.TI 1.O 3. 0.S 200.000 700.000 D 120.17020 1
0.00000000E+00 0.00000000E 00 0.00000000E 00 0.00000000E 00 0.00000000E 00 2
0.00000000E+00 0.00000000E+00-6.11484176E+00 1.13562559E-01-2.65695041E-04 3
3.00449921E-07-1.31314470E-10-1.89301962E+05 1.93628981E+01-1.89133984E+05 4
MgTiO3(cr) T 8/13MG 1.TI 1.O 3. 0.S 700.000 1953.000 D 120.17020 1
1.52386792E+01-3.69135413E-03 7.28006359E-06-3.95197037E-09 7.52470445E-13 2
-1.92936387E+05-7.84992832E+01 8.32505205E+00 1.60859059E-02-1.26328468E-05 3
3.84977763E-09 0.00000000E+00-1.91073696E+05-4.29749086E+01-1.89133984E+05 4
MgTiO3(L) j 6/67MG 1.TI 1.O 3. 0.L 1953.000 6000.000 D 120.17020 1
1.96254500E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.89696743E+05-1.06575590E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.89133984E+05 4
12032-35-8
MgTi2O5 Magnesium Dititanium Pentoxide Condensed HF298=-2491.14 kJ REF=McBride
{HF298(S)=-2509.36+/-10.5 kJ HF298(L)=-2382.31+/-8.4 kJ REF=JANAF 67} Max
MgTi2O5(cr) T 8/13MG 1.TI 2.O 5. 0.C 200.000 800.000 D 200.03600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-8.68623639E+00 1.74894515E-01-4.05882770E-04 3
4.42062122E-07-1.81165333E-10-3.01999765E+05 2.81477640E+01-3.01667663E+05 4
MgTi2O5(cr) T 8/13MG 1.TI 2.O 5. 0.C 800.000 1963.000 D 200.03600 1
2.44378411E+01-9.40334851E-03 1.62474875E-05-7.91635471E-09 1.39464800E-12 2
-3.07476228E+05-1.22847366E+02 1.71337289E+01 9.87743283E-03-2.25122848E-06 3
0.00000000E+00 0.00000000E+00-3.05342411E+05-8.47031676E+01-3.01667663E+05 4
MgTi2O5(L) g11/00MG 1.TI 2.O 5. 0.C 1963.000 6000.000 D 200.03600 1
3.14007199E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.01942022E+05-1.68603967E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-3.01667663E+05 4
29904-79-8
Mg2 Magnesium dimer Compiled from Gurvich's 1996a table HF298=276.55+/-0.06 kJ
400 K 0.99%
Mg2 tpis96MG 2. 0. 0. 0.G 200.000 6000.000 B 48.61000 1
2.62834200E+00-1.20941579E-04 4.03844738E-08-5.81806955E-12 3.90678324E-16 2
3.25155484E+04 1.41116605E+01 5.91284119E+00-1.99477884E-02 4.49411257E-05 3
-4.43918961E-08 1.60280752E-11 3.20685415E+04-4.11941688E-01 3.32617308E+04 4
58790-40-3
Mg2F4 Magnesium Fluoride SIGMA=4 STATWT=1 IA=90.458 IB=72.340 IC=12.118
Nu=585,353,400,508,235,220,240,200,487,220,747,450 HF298=-1718.37+/-37.7 kJ
Mg2F4 j12/75MG 2.F 4. 0. 0.G 200.000 6000.000 B 124.60361 1
1.47347141E+01 1.32988371E-03-5.28890411E-07 9.11951873E-11-5.71049076E-15 2
-2.11432265E+05-4.45636488E+01 1.51048964E+00 6.96574677E-02-1.39293523E-04 3
1.27469605E-07-4.37228466E-11-2.09218130E+05 1.63106045E+01-2.06671109E+05 4
10034-94-3
Mg2SiO4 Condensed HF298=-2177.078 kJ REF=McBride {HF298(S)=-2176.94+/-4.2 kJ
HF298(L)=-2113.88+/-20.9 kJ REF=JANAF 67} Max Lst Sq Error Cp @ 600 K 0.14%.
Mg2SiO4(cr) T 8/13MG 2.SI 1.O 4. 0.C 200.000 800.000 D 140.69310 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-7.40675276E+00 1.36073748E-01-2.91347392E-04 3
2.99676291E-07-1.18009268E-10-2.63643053E+05 2.36080103E+01-2.61840854E+05 4
Mg2SiO4(cr) T 8/13MG 2.SI 1.O 4. 0.C 800.000 2100.000 D 140.69310 1
1.38096854E+01 1.21383022E-02-6.97383755E-06 2.33176132E-09-3.05670936E-13 2
-2.65178634E+05-7.13805761E+01 1.40257880E+01 1.00218790E-02-3.04742659E-06 3
0.00000000E+00 0.00000000E+00-2.65123522E+05-7.20193064E+01-2.61840854E+05 4
Mg2SiO4(L) T 8/13MG 2.SI 1.O 4. 0.C 2170.000 6000.000 D 140.69310 1
2.46576166E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.66935771E+05-1.34610999E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.61840854E+05 4
12032-52-9
Mg2TiO4 Magnesium Titanium Oxide Condensed HF298(S)=-2164.38+/-6.3 kJ
HF298(L)=-2046.33 kJ REF=JANAF 67 Max Lst Sq Error Cp @ 400 K 0.25%.
Mg2TiO4(cr) T 8/13MG 2.TI 1.O 4. 0.C 200.000 800.000 D 160.47460 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-9.47591042E+00 1.65898632E-01-3.85970791E-04 3
4.20680154E-07-1.72383493E-10-2.62198886E+05 3.21498980E+01-2.60310517E+05 4
Mg2TiO4(cr) T 8/13MG 2.TI 1.O 4. 0.C 800.000 2013.000 D 160.47460 1
1.62312439E+01 6.82426028E-03-9.80213756E-07-1.19309746E-11 2.85370919E-14 2
-2.65791140E+05-8.14926117E+01 1.48748039E+01 9.42440993E-03-2.20731734E-06 3
0.00000000E+00 0.00000000E+00-2.65323016E+05-7.41060971E+01-2.60310517E+05 4
Mg2TiO4(L) T 8/13MG 2.TI 1.O 4. 0.C 2013.000 6000.000 D 160.47460 1
2.74756299E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.61525378E+05-1.47447514E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.60310517E+05 4
12057-71-5
Mg3N2(S) Magnesium Nitride Cubic Compiled from Gurvich's 1996a Table
HF298=-461.3+/- 2 kJ Max Lst Sq Error Cp @ 500 K 0.29%
Mg3N2(cr) tpis96MG 3.N 2. 0. 0.S 298.150 5000.000 D 100.92848 1
1.30541896E+01 2.81391192E-03-8.45533495E-07 1.75181376E-10-1.31690894E-14 2
-5.98396707E+04-6.58385165E+01-4.07137382E+00 8.93798931E-02-1.68800458E-04 3
1.46178818E-07-4.75022992E-11-5.70152063E+04 1.30765690E+01-5.54813212E+04 4
7439-96-5
Mn Manganese {HF298=283.26 kJ REF=JANAF 67}
Mn g 7/97MN 1. 0. 0. 0.G 200.000 6000.000 54.93805 1
1.94729852E+00 1.14150029E-03-7.72943068E-07 1.98013516E-10-1.38692013E-14 2
3.34122140E+04 9.64973633E+00 2.50000007E+00-6.63274407E-10 2.35888149E-12 3
-3.40702976E-15 1.70110850E-18 3.32193445E+04 6.64937547E+00 3.39647195E+04 4
1344-43-0
MnO Manganese Oxide Data from Barin Database 1989 HF298(S)=-385.221 kJ
MnO (S) B /89MN 1.O 1. 0. 0.S 298.150 2115.000 C 70.93745 1
1.35627103E+01-2.23122322E-02 2.45011706E-05-1.09793320E-08 1.74986515E-12 2
-5.02522690E+04-6.60188273E+01 2.56643455E+00 1.55785511E-02-2.79738618E-05 3
2.42198962E-08-7.86883817E-12-4.75857738E+04-1.10409128E+01-4.63311729E+04 4
MnO (L) B /89MN 1.O 1. 0. 0.L 2115.000 2500.000 C 70.93745 1
-2.63748329E+01 5.81346781E-02-3.75984688E-05 1.07961809E-08-1.16134596E-12 2
-2.88800210E+04 1.56912584E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.63311729E+04 4
1313-13-9
MnO2 Manganese Dioxide Data from Barin Database 1989 HF298(S)=-520.029 kJ
MnO2(S) B /89MN 1.O 2. 0. 0.S 298.150 800.000 C 86.93685 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-4.79951256E+00 7.20358836E-02-1.55128177E-04 3
1.55651945E-07-5.93342269E-11-6.32245896E+04 1.78855218E+01-6.25447561E+04 4
1317-34-6
Mn2O3 Dimanganese Trioxide Data from Barin Database 1989. HF298(S)=-959.0 kJ
Mn2O3 (S) B /89MN 2.O 3. 0. 0.S 298.150 1400.000 C 157.87430 1
4.13175143E+00 2.94925699E-02-2.97408107E-05 1.57530821E-08-3.14027515E-12 2
-1.17345192E+05-1.71563396E+01 3.73625576E+00 4.53603719E-02-7.84795848E-05 3
6.79682080E-08-2.20889333E-11-1.17901390E+05-1.85906447E+01-1.15340772E+05 4
1317-35-7
Mn3O4 Trimanganese Tetraoxide Data from Barin 1989. HF298(S)=-1434.191 kJ
Mn3O4 Solid-A B /89MN 3.O 4. 0. 0.S 298.150 1445.000 C 228.81175 1
9.24690980E+00 3.03097632E-02-2.77876351E-05 1.42175100E-08-2.74343370E-12 2
-1.70540047E+05-4.13240828E+01 5.30992963E+00 6.45031044E-02-1.12103682E-04 3
9.70819405E-08-3.15481785E-11-1.70549547E+05-2.65839957E+01-1.66912903E+05 4
Mn3O4 Solid-B B /89MN 3.O 4. 0. 0.S 1445.000 1835.000 C 228.81175 1
2.18396178E+01 8.24501377E-03-7.43602439E-06 2.97586871E-09-4.45964303E-13 2
-1.74631781E+05-1.12000838E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.66912903E+05 4
12033-08-8
Mn5N2 Pentamanganese Dinitride Data from Barin 1989 HF298(S)=-204.2 kJ
Mn5N2(S) B /89MN 5.N 2. 0. 0.S 298.150 800.000 C 302.70373 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.53753139E+01 1.93066443E-02 5.09039170E-08 3
-6.55123649E-11 3.04082415E-14-3.00020762E+04-7.08162751E+01-2.45594749E+04 4
18820-29-6
MnS Manganese Monosulfide (Green) Data from Barin HF298(S)=-214.414 kJ
MnS Solid B /89MN 1.S 1. 0. 0.S 298.150 1803.000 C 87.00405 1
5.73936431E+00 9.01938576E-04 3.02740651E-11 1.69143122E-12-5.47133193E-16 2
-2.75139333E+04-2.35653794E+01 5.73590949E+00 9.12003512E-04-1.77463767E-08 3
2.06928531E-11-8.38201915E-15-2.75127688E+04-2.35470661E+01-2.57621916E+04 4
MnS Liquid B /89MN 1.S 1. 0. 0.L 1803.000 2200.000 C 87.00405 1
7.36336543E+00 1.36969500E-03-1.02073380E-06 3.37546304E-10-4.17948179E-14 2
-2.67980686E+04-3.37306895E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.57621916E+04 4
12125-23-4
MnS2 Manganese Disulfide Data fron Barin Database HF298(S)=-223.844 kJ
MnS2 (S) B /89MN 1.S 2. 0. 0.S 298.150 700.000 C 119.07005 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.48568512E+00 2.44442175E-02-5.26856546E-05 3
5.76754423E-08-2.41568621E-11-2.89830667E+04-1.89489535E+01-2.69220916E+04 4
7439-98-7
Mo Molibden REFERENCE ELEMENT HF298(S)=0.0 REF=JANAF 78 Max Lst Sq Error Cp
@ 200 K 0.73%
Mo(cr) REF ELEMENTj 3/78MO 1. 0. 0. 0.S 200.000 2200.000 B 95.94000 1
2.95159876E+00 3.62503670E-04-6.74111780E-09 1.01103212E-10-3.14841261E-15 2
-9.12667084E+02-1.35335847E+01 1.32884141E+00 9.82553689E-03-2.10929825E-05 3
2.09509528E-08-7.60703245E-12-6.84364789E+02-6.29286538E+00 0.00000000E+00 4
Mo(s) REF ELEMENT j 3/78MO 1. 0. 0. 0.S 2200.000 2896.000 B 95.94000 1
-1.68013708E+02 2.65597240E-01-1.52662489E-04 3.86504998E-08-3.59628031E-12 2
8.64437513E+04 9.72380417E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Mo(L) REF ELEMENT j 3/78MO 1. 0. 0. 0.L 2896.000 6000.000 B 95.94000 1
4.52894999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
2.02201846E+03-2.28061910E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7439-98-7
Mo Atomic levels from Sugar 1988 HF298=658.50+/-2. kJ REF=Desai JPCRD 16,
(1987),91 {HF298=658.98 kJ REF=JANAF 78} Max Lst Sq Error Cp @ 1600 K 0.75%.
Mo g 7/97MO 1. 0. 0. 0.G 200.000 6000.000 B 95.94000 1
2.36254813E+00 5.24515872E-04-6.07903925E-07 2.43013335E-10-2.20934458E-14 2
7.84750192E+04 8.29324722E+00 2.50006712E+00-6.97541623E-07 2.52826869E-09 3
-3.73770855E-12 1.91983432E-15 7.84535146E+04 7.63954406E+00 7.91988945E+04 4
12011-97-1
MoC Molibdenum Monocarbide Gamma Data from Barin 1989 HF298(S)=-28.451 kJ
MoC Solid-C B /89C 1.MO 1. 0. 0.S 298.150 1400.000 C 107.95100 1
1.95688580E+00 7.45582204E-03-4.92462131E-06 1.16731721E-09 5.69099576E-14 2
-4.30569462E+03-8.78043176E+00 1.75407212E+00 8.17609975E-03-5.89254003E-06 3
1.74969447E-09-7.50126171E-14-4.25959002E+03-7.77690797E+00-3.42184927E+03 4
18868-43-4
MoO2 Molibdenum Dioxide Solid Data from Barin 1989 HF298(S)=-588.94 kJ
MoO2 Solid B /89MO 1.O 2. 0. 0.S 298.150 2000.000 C 127.93880 1
5.57003335E+00 7.01737124E-03-4.11649672E-06 1.48282458E-09-1.41613677E-13 2
-7.28178014E+04-2.82261435E+01 6.56226971E-01 3.36489565E-02-5.76641545E-05 3
4.88255458E-08-1.56544560E-11-7.21036803E+04-6.04322444E+00-7.08327971E+04 4
18868-43-4
MoO2 Molibdenum Dioxide Gas Data from Barin Database 1989 HF298=-8.314 kJ
MoO2 B /89MO 1.O 2. 0. 0.G 298.150 3000.000 C 127.93880 1
4.14494627E+00 7.05834738E-04-5.16986528E-07 1.86466769E-10-2.22683845E-14 2
-2.29247521E+03 6.46991922E+00 2.90286012E+00 6.65546290E-03-1.14989921E-05 3
9.33240931E-09-2.89374741E-12-2.07672445E+03 1.22605433E+01-9.99938661E+02 4
12069-89-5
Mo2C DiMolibdenum Carbide Data from Barin Database 1989 HF298(S)=-53.137 kJ
Mo2C(S) B /89MO 2.C 1. 0. 0.S 298.150 1400.000 C 203.89100 1
2.63292301E+00 1.91409016E-02-1.95825211E-05 8.67987123E-09-1.10539752E-12 2
-7.76509118E+03-1.17561621E+01 2.42024100E+00 2.50702462E-02-3.73749151E-05 3
2.75982039E-08-7.94799883E-12-7.94734639E+03-1.19156150E+01-6.39087571E+03 4
17778-88-0
N REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 5 1975
p. A7 I. HF298=472.68 KJ REF=CODATA Key Values 1989 p.22. {HF298=472.44+/-0.03
kJ REF=ATcT B}
N L 6/88N 1 0 0 0G 200.000 6000.000 A 14.00674 1
0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226244E-10-0.20360983E-14 2
0.56133775E+05 0.46496095E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.56104638E+05 0.41939088E+01 0.56850013E+05 4
14158-23-7
N+ Data taken from Moore Atomic Energy Levels NSRDS-NBS 3 Sec. 5 1975
HF298=1881.903+/-0.44 kJ {HF298=1882.128 kJ REF=B.McBride NASA TP-2002-211556}
N+ g 6/97N 1.E -1. 0. 0.G 298.150 6000.000 A 14.00619 1
2.51210704E+00 1.75367440E-06-1.50557538E-08 7.06834189E-12-6.31861166E-16 2
2.25597004E+05 4.92236293E+00 2.79781357E+00-1.41287178E-03 2.68686998E-06 3
-2.31615591E-09 7.49585578E-13 2.25548731E+05 3.59928845E+00 2.26339616E+05 4
17778-87-9
N- Data taken from JANAF minus last two levels calculated by B. McBride
HF298=485.27+/-4.10 REF=ATcT A 2005 {HF298=473.538 REF=JANAF 67) Max Lst Sq
Error Cp @ 350 K 0.012%.
N- j12/82N 1.E 1. 0. 0.G 298.150 6000.000 B 14.00729 1
2.50905487E+00-9.68313775E-06 3.89425272E-09-6.76534260E-13 4.25897001E-17 2
5.76193235E+04 4.94902362E+00 2.62994541E+00-6.14018522E-04 1.17430983E-06 3
-1.02139259E-09 3.33787902E-13 5.75988920E+04 4.38987128E+00 5.83642331E+04 4
14519-10-9
NBrH2 Bromimide SIGMA=1 STATWT=1 IA=0.3182 IB=8.6848 IC=8.8057 Nu=3530,
3421,1629,1138,1085,572 HF298=19.99+/-2 kcal REF=Burcat G3B3 {HF298=18.97
kcal REF=Trogolo et al PCCP 17,(2015),3584; HF298=19.90 kcal REF=Rayne &
Forest Comp.Theor. Chem 974,(2011),163} Max Lst Sq Error Cp @ 6000 K 0.32%.
NBrH2 T 6/15N 1.BR 1.H 2. 0.G 200.000 6000.000 95.92662 1
4.22900251E+00 4.68107007E-03-1.57769911E-06 2.43606984E-10-1.41256020E-14 2
8.46327200E+03 4.63288105E+00 3.57853728E+00 1.66306162E-03 1.38149040E-05 3
-1.96498046E-08 8.15515653E-12 8.83137022E+03 9.03665924E+00 1.00593011E+04 4
14519-03-0
NBr2H Dibromoimin SIGMA=1 STATWT=1 IA=3.0721 IB=67.3860 IC=70.1735
Nu=3434,1274,993,559,515,174 HF298=48.04+/-2 kcal REF=Burcat G3B3
{HF298=48.02 kcal REF=Trogolo et al PCCP 17,(2015),3584} Max Lst Sq Error Cp
@ 6000 K 0.22%.
NBr2H Dibromoim T 6/15N 1.BR 2.H 1. 0.G 200.000 6000.000 C 174.82268 1
6.74502492E+00 2.75643577E-03-9.59584068E-07 1.51749601E-10-8.95728446E-15 2
2.18512517E+04-3.67534170E+00 3.16069797E+00 1.51194158E-02-1.68222669E-05 3
8.80617312E-09-1.57935106E-12 2.26921224E+04 1.41604637E+01 2.41745286E+04 4
15162-90-0
NBr3 Nitrogen bromide (TriBromoAmine) SIGMA=3 STATWT=1 IA=66.7953
IB=66.9065 IC=131.4701 Nu=536,534,473,214,152(2) HF298=75.60+/-2. kcal
REF=Burcat G3B3 {HF298=73.82 kcal REF=Tropolo 17,(2015),3584} Max Lst Sq
Error Cp @ 700 K 0.25%.
NBr3 T 6/15N 1.BR 3. 0. 0.G 200.000 6000.000 C 253.71874 1
9.46542555E+00 5.62998671E-04-2.24171998E-07 3.86835878E-11-2.42360494E-15 2
3.50627836E+04-1.43311937E+01 3.52660838E+00 3.14834084E-02-6.33059204E-05 3
5.80846035E-08-1.99481877E-11 3.60463182E+04 1.29509675E+01 3.80431799E+04 4
10599-90-3
NCLH2 ChloroAmine SIGMA=1 STATW=1 IA=0.3141 IB=6.1162 IC=6.2442 Nu=3532,
3424,1642,1212,1128,664 HF298=13.25+/-2 kcal REF=Burcat G3B3 {HF298=12.04
kcal REF=Trogolo et al PCCP 17(4),(2015),3584; HF298=13.02 kcal REF=Rayne &
Forest Comp. Theor. Chem. 924,(2011),163-179} Max Lst Sq Error Cp @ 6000 K 0.34%
NClH2 T 6/15N 1.CL 1.H 2. 0.G 200.000 6000.000 B 51.47532 1
4.05853608E+00 4.84663718E-03-1.64054347E-06 2.54124522E-10-1.47709736E-14 2
5.10377757E+03 4.15852691E+00 3.75453028E+00-6.79795473E-04 1.96096084E-05 3
-2.53232621E-08 1.01429023E-11 5.45042776E+03 7.14625857E+00 6.66762082E+03 4
3400-09-7
NCL2H DiChlorimide SIGMA=1 STATWT=1 IA=2.3889 IB=25.1933 IC=25.1933
Nu=3432,1359,1057,629,611,283 HF298=34.047+/-2. kcal REF=Burcat G3B3
{HF298=33.47 kcal REF=Trogolo et al PCCP 17,(2015),3584; HF298=33.44 kcal
REF=Rayne & Forest Comp. Theor. Chem 974,(2011),163-179} Max Lst Sq Error Cp @
6000 K 0.25%.
NCl2H T 6/15N 1.CL 2.H 1. 0.G 200.000 6000.000 B 85.92008 1
6.48584693E+00 3.01616670E-03-1.05995300E-06 1.68735742E-10-1.00073607E-14 2
1.48455082E+04-5.11093230E+00 2.75760799E+00 1.50109065E-02-1.48174889E-05 3
6.19761101E-09-5.47847659E-13 1.57625717E+04 1.36516930E+01 1.71330178E+04 4
10025-85-1
NCl3 Nitrogen Chloride (TrichloroAmine) SIGMA=3 STATWT=1 IA=25.3798
IB=25.4110 IC=49.0775 Nu=596,596,553,349,252.5(2) HF298=54.55+/-2. kcal
REF=Burcat G3B3 {HF298=54.36 kcal REF=Trogolo et al PCCP 17,(2015),3584;
HF298=53.56 kcal REF=Rayne & Forest Comp Theoret Chem 974,(2011),163-179}
NCl3 T 6/15N 1.CL 3. 0. 0.G 200.000 6000.000 B 120.36484 1
9.25726100E+00 7.80592071E-04-3.10425586E-07 5.35236861E-11-3.35146319E-15 2
2.44687844E+04-1.74943044E+01 1.80619014E+00 3.83840322E-02-7.51564682E-05 3
6.76752874E-08-2.29314418E-11 2.57469932E+04 1.69868855E+01 2.74504691E+04 4
15123-00-9
ND T0=0 STATWT=3 Be=8.993 WE=2422 WEXE=50.6 ALFAE=0.252 REF=JANAF
Calculated from the JANAF table. HF0 calculated from NASA TM-83800, 1985 p2.
Hf0(ND) = Hf0(NH) + Hf0(D)-Hf0(H) + E0(ND) - E0(NH) Hf0(NH) = 357. +/- 1. kJ
E0 = .5*(we - .5wexe + .25weye) *1.438769*8.31451 J/mol
E0(NH) = (3282.09 - 78.3/2)/2 = 1621.47 cm-1 = 19.3971 kJ/mol
E0(ND) = (2422. - 50.6/2)/2 = 1198.35 cm-1 = 14.3355 kJ/mol
Hf0(D) = 219.807 kJ/mol Hf0(H) = 216.035 kJ/mol REF= NASA Glenn.
Hf0(ND) = 357. + 219.807 - 216.035 - 19.3971 + 14.3355 = 355.7104 kJ/mol
HF298=355.739 kJ Max Lst Sq Error Cp @ 6000 K 0.26%.
ND g 4/01N 1.D 1. 0. 0.G 200.000 6000.000 B 16.02084 1
2.92141593E+00 1.46824830E-03-5.06132450E-07 8.16389936E-11-4.88173770E-15 2
4.18711786E+04 5.51040842E+00 3.53318513E+00-1.16333934E-04-5.33442392E-07 3
2.54879097E-09-1.47191074E-12 4.17374216E+04 2.42706696E+00 4.27852991E+04 4
15117-75-6
NDH Deuterated Amidogen SIGMA=1 STATWT=2 A0=19.35545 B0=8.037364
C0=5.67911 Nu=3365,2450,1405 T0=11122.6 STATWT=2 SIGMA=1 REF=Burcat G3B3 calc
Hf0(NDH) = Hf0(NH2) + 2[hf0(D)-Hf0(H)] + E000(ND2) - E000(NH2)
Hf0(NH2) = 189.1 +/- 1. kJ/mol E0 = .5*Sum(freqs in ground state)
E0(NH2) = (3219.37+1497.32+3301.11)/2 = 4008.9 cm-1 = 47.9571 kJ/mol
E0(NDH) = (3365.+2450.+1405)/2 = 3610. cm-1 = 43.1852 kJ/mol
Hf0(D) = 219.807 kJ/mol Hf0(H) = 216.035 kJ/mol REF NASA Glenn.
Hf0(NDH) = 189.1 + (219.807-216.035) + 43.1852 - 47.9571 = 188.1001 kJ/mol
NHD A 1/05N 1.H 1.D 1. 0.G 200.000 6000.000 B 17.02878 1
2.99345271E+00 3.20175498E-03-1.05832428E-06 1.69569103E-10-1.03556752E-14 2
2.12466567E+04 6.78901866E+00 4.24787376E+00-2.74853399E-03 9.03939336E-06 3
-7.36770381E-09 2.12506752E-12 2.10587078E+04 1.00378371E+00 2.22693532E+04 4
15117-84-7
ND2 Amidogen D2 SIGMA=2 STATWT=1 A0=13.342 B0=6.488 C0=4.290 NU=2440,2502,
1490,1150,1108.75 T0=11122.6 STATWT=2 SIGMA=2 Nu=2520,430,2584 IAIBIC=0.0194
Hf0(ND2) = Hf0(NH2) + 2[Hf0(D)-Hf0(H)] + E000(ND2) - E000(NH2)
Hf0(NH2) = 189.1 +/- 1. kJ/mol E0 = .5*Sum(freqs in ground state)
E0(NH2) = (3219.37+1497.32+3301.11)/2 = 4008.9 cm-1 = 47.9571 kJ/mol
E0(ND2) = (2440.+1108.75+2502)/2 = 3025.375 cm-1 = 36.1915 kJ/mol
Hf0(D) = 219.807 kJ/mol Hf0(H) = 216.035 kJ/mol REF= NASA Glenn.
Hf0(ND2) = 189.1 + 2(219.807-216.035) + 36.1915 - 47.9571 = 184.8784 kJ/mo
HF298=181.94+/-4 kJ REF=Jacox NIST + McBride NASA Max Lst Sq Error Cp @
1300 K 0.58%.
ND2 g 4/01N 1.D 2. 0. 0.G 200.000 6000.000 B 18.03494 1
3.39344029E+00 3.09430279E-03-1.07944873E-06 1.82615632E-10-1.16377076E-14 2
2.06724522E+04 4.23145961E+00 4.08174416E+00-1.72293187E-03 8.47237526E-06 3
-7.55764433E-09 2.30572906E-12 2.06804160E+04 1.51889257E+00 2.18818150E+04 4
13780-28-4
ND2H SIGMA=1 STATWT=1 IA=0.3843 IB=0.5288 IC=0.7394 Nu=945,1314,1544,
2509,2634,3527 REF=BURCAT G3B3 calc HF298=-52.748 kJ HF0=-45.684 kJ Max Lst
Sq Error Cp @ 6000 K 0.50%
ND2H A12/04N 1.D 2.H 1. 0.G 200.000 6000.000 B 19.04288 1
2.86769974E+00 6.12085160E-03-2.14513316E-06 3.40381895E-10-2.01260754E-14 2
-7.55372452E+03 6.89502363E+00 4.27750279E+00-4.94603206E-03 2.36611000E-05 3
-2.44173647E-08 8.58846789E-12-7.56444563E+03 1.42064991E+00-6.34409833E+03 4
84796-14-5
ND3 DEUTERATED AMONIA SIGMA=3 STATWT=1 IAIBIC=0.25775E-117 NU=2652(2),2495,
1225(2),793 REF=Gurvich 89 HF298=-54.583+/-0.4 kJ HF0=-47.546 kJ REF=NH3
ND3 g 4/01N 1.D 3. 0. 0.G 200.000 6000.000 B 20.04905 1
3.74049272E+00 5.66468659E-03-1.95157691E-06 2.98615230E-10-1.71464955E-14 2
-8.10768376E+03 1.17487971E+00 3.79962127E+00-1.34158180E-03 1.95137187E-05 3
-2.28145952E-08 8.57790808E-12-7.75948499E+03 2.59569454E+00-6.55489091E+03 4
13967-06-1
NF CALCULATED FROM ORIGINAL DATA REF=Gurvich 1989 HF0=233.+/-3 KJ Max Lst Sq
Error Cp @ 6000 K 0.41%.
NF RUS 89N 1.F 1. 0. 0.G 200.000 6000.000 B 33.00514 1
4.06042292E+00 3.50654850E-04-6.95721815E-08 1.45925454E-11-1.56372401E-15 2
2.66711982E+04 2.08774805E+00 3.59927999E+00-2.18190788E-03 1.14106853E-05 3
-1.40068494E-08 5.53332638E-12 2.69702525E+04 5.35573603E+00 2.80221438E+04 4
3744-07-8
NF2 RADICAL SIGMA=2 STATWT=2 A0=2.35149 B0=.396015 C0=.338116 NU=1074,573,
931 TAAA=-.000259 TBBB=-2.7E-6 TAAB=9.9E-6 TABA=-4.2E-6 TCCC=-1.3E-6
TAAC=1.9E-6 TBBC=-1.8E-6 HF0=37+/-5. KJ REF=Gurvich 1989 Max Lst Sq Error
Cp @ 400 K 0.33%
NF2 L 5/95N 1F 2 0 0G 200.000 6000.000 B 52.00355 1
0.58364792E+01 0.12115300E-02-0.46827522E-06 0.79997253E-10-0.49773112E-14 2
0.21075383E+04-0.41367038E+01 0.30383609E+01 0.66254958E-02 0.16160965E-05 3
-0.98870122E-08 0.52618129E-11 0.29422774E+04 0.10741500E+02 0.41398711E+04 4
7783-54-2
NF3 SIGMA=3 STATWT=1 A0=0.1948 B0=C0=0.35628 NU=1032,647,908(2),493(2)
X11=-2.8 X12=-3.5 X13=-9.9 X14=-2.3 X22=-2.5 X23=-6.5 X24=-2.4 X33=-3.5
X34=-1.5 X44=-0.6 ALFAA1=9.8E-4 ALFAA2=.000573 ALFAA3=9.22E-4 ALFAA4=6.51E-4
ALFAB1=-.001438 ALFAB2=.001288 ALFAB3=.0002629 ALFAB4=.0001493
ALFAC1=-.001438 ALFAC2=.001288 ALFAC3=.0002629 ALFAC4=.0001493
DJ=4.85E-7 DK=3.27E-7 DJK=-7.475E-7 REF=Gurvich 89 HF298=-131.7+/-1. KJ
NF3 L 5/95N 1F 3 0 0G 200.000 6000.000 A 71.00195 1
0.80969263E+01 0.22248772E-02-0.73845724E-06 0.13242062E-09-0.82140433E-14 2
-0.18767390E+05-0.16378386E+02 0.13184910E+01 0.23460985E-01-0.23520025E-04 3
0.82591366E-08 0.18896563E-12-0.17084267E+05 0.17841863E+02-0.15839779E+05 4
13774-92-0
NH REF=TSIV 78 Same as triplet only ATcT C (Error found in H-H0 of Gurvich
1989). HF298=358.78+/-0.17 kJ REF=ATcT C 2011 {HF298=357+/-1. kJ REF=Anderson
J.Phys. Chem. 93 (1989), 530} Max Lst Sq Error Cp @ 6000 K 0.28%
NH ATcT/AN 1.H 1. 0. 0.G 200.000 6000.000 A 15.01468 1
2.78372644E+00 1.32985888E-03-4.24785573E-07 7.83494442E-11-5.50451310E-15 2
4.23461945E+04 5.74084863E+00 3.49295037E+00 3.11795720E-04-1.48906628E-06 3
2.48167402E-09-1.03570916E-12 4.21059722E+04 1.84834973E+00 4.31525130E+04 4
13774-92-0
NH excited STATWT=2 We=3282.2 WeXe=78.35 Be=16.6993 ALPHAE=0.649 De=17.097E-4
T0=12566 We=3188 WeXe=23.3 Be=16.439 ALPHAE=0.66 De=16.2E-04
T0=21202 We=3354 WeXe=74.2 WeYe=0.70 Be=16.705 ALPHAE=0.591 De=17.80E-04
T0=29807 We=3231.2 WEXE=98.6 Be=16.6745 ALPHAE=0.7454 De=17.80E-04
T0=43744 We=2122.6 WeXe=5 Be=14.537 ALPHAE=0.5939 De=22.0E-04
REF=Huber & Herzberg Nist Webbook HF298=509.39+/-0.18 kJ REF=ATcT C 2011
NH excited T 2/13H 1.N 1. 0. 0.G 200.000 6000.000 B 15.01468 1
2.92698820E+00 1.09694543E-03-3.32745060E-07 7.39403169E-11-5.82465071E-15 2
6.04009340E+04 4.53245396E+00 3.46069433E+00 4.82188638E-04-1.85303828E-06 3
2.83049341E-09-1.16103385E-12 6.02232742E+04 1.59059732E+00 6.12651858E+04 4
19067-62-0
NH+ GENERETED FROM ORIGINAL VALUES HF0=1656.3 kJ HF298=1665.795 kJ
REF= Gurvich 1989 {HF298=1666.109+/-0.24 kJ REF=ATcT C 2011} Max Lst Sq Error
Cp @ 6000 K 0.22%
NH+ L 2/89N 1.H 1.E -1. 0.G 298.150 6000.000 B 15.01413 1
2.95918980E+00 1.34991719E-03-4.61487782E-07 8.26977666E-11-5.55758913E-15 2
1.99524505E+05 5.59978021E+00 4.61611136E+00-3.13435677E-03 2.91705130E-06 3
2.57384848E-10-7.31431347E-13 1.99085043E+05-2.92758460E+00 2.00347960E+05 4
23841-33-0
NH- anion SIGMA=1 STATWT=1 Be=15.66092 We=2886.00 T0=0 HF298=316.797+/-0.5
kJ REF=ATcT A {HF298=316.476+/-0.17 kJ REF=ATcT C 2011; HF298=320.9+/-2.5 kJ
REF=Neumark, Linenberger JCP 83,(1985),4364; HF298=79.70+/-2 kcal REF=Burcat
NH- anion T 3/11N 1.H 1.E 1. 0.G 298.150 6000.000 D 15.01523 1
2.80076448E+00 1.39099575E-03-4.56946636E-07 6.97877819E-11-4.00657341E-15 2
3.72735285E+04 4.54540075E+00 3.49741373E+00 2.26584007E-04-1.31303128E-06 3
2.54336232E-09-1.15373399E-12 3.70559985E+04 7.88479272E-01 3.81017041E+04 4
13824-71-0
NHF RADICAL STATWT=2 SIGMA=1 IAIBIC=1.221 NU=3200,1000,1432 T0=20141.26
STATWT=2 SIGMA=1 HF298=112.+/-15 kJ REF=Gurvich 1989 Max Lst Sq Error Cp @
6000 K 0.29%
NHF RUS 89N 1H 1F 1 0G 200.000 6000.000 B 34.01308 1
0.38957856E+01 0.26972954E-02-0.96413416E-06 0.15656481E-09-0.93275479E-14 2
0.12097631E+05 0.45781245E+01 0.41481642E+01-0.33379936E-02 0.17632209E-04 3
-0.20570502E-07 0.79043064E-11 0.12263155E+05 0.45024858E+01 0.13470427E+05 4
10405-27-3
NHF2 SIGMA=1 IAIBIC=109.9 NU=3193,1424,1307,970,888,500 REF=Gurvich 1989
HF298=-103 KJ Max Lst Sq Error Cp @ 6000 K 0.38%
NHF2 RUS 89N 1H 1F 2 0G 200.000 6000.000 B 53.01149 1
0.56498758E+01 0.39393919E-02-0.14331458E-05 0.23343765E-09-0.14065134E-13 2
-0.14562287E+05-0.36451783E+01 0.33212629E+01 0.35048001E-02 0.16269284E-04 3
-0.25711192E-07 0.10991340E-10-0.13632111E+05 0.99205457E+01-0.12387982E+05 4
35337-59-8
NOH Biradical SIGMA=1 STATWT=3 IA=0.1308 IB=2.3404 IC=2.4713 Nu=3581,1259,
1144 REF=Burcat G3B3 HF298=214.51+/-0.93 kJ REF=ATcT C 2011 {HF298=211.47
NOH T11/11N 1.O 1.H 1. 0.G 200.000 6000.000 B 31.01408 1
4.00745749E+00 2.41824666E-03-8.13734001E-07 1.25573064E-10-7.28062602E-15 2
2.43965586E+04 4.01091333E+00 4.30796097E+00-5.01538487E-03 2.27054537E-05 3
-2.65676371E-08 1.02998699E-11 2.45850141E+04 3.93009562E+00 2.57994759E+04 4
63559-88-6
NOH+ biradical cation SIGMA=1 STATWT=2 IA=0.1213 IB=1.9222 IC=2.0435
NOH+ cation T11/11N 1.O 1.H 1.E -1.G 298.150 6000.000 B 31.01353 1
3.51426477E+00 3.11130874E-03-1.11916513E-06 1.80754714E-10-1.08214770E-14 2
1.38664972E+05 6.03767462E+00 4.08415738E+00-2.41925688E-03 1.18223628E-05 3
-1.16755678E-08 3.86464618E-12 1.38735507E+05 4.14403819E+00 1.39928871E+05 4
N/A
NOH- biradical anion SIGMA=1 STATWT=2 IA=0.1365 IB=2.7886 IC=2.9251
NOH- T11/11N 1.O 1.H 1.E 1.G 298.150 6000.000 C 31.01463 1
4.43284410E+00 2.19878812E-03-7.69301852E-07 1.21910990E-10-7.20117408E-15 2
2.54547914E+04 1.70383863E+00 3.00153076E+00 7.65553989E-03-9.13240974E-06 3
6.10607642E-09-1.65369715E-12 2.57786893E+04 8.73270528E+00 2.69444622E+04 4
N/A 14691-52-2 ??
HOONO Peroxynitrous acid SIGMA=1 STATWT=1 IA=1.5319 IB=17.0187 IC=18.2761
Mu=3677,1807,1428.6,1022,822,494,363.5,284,213 REF=Burcat G3B3 HF298=-12.76
+/-0.38 kJ REF=Ruscic ATcT D 2013 {HF298=-0.13+/-2. kcal REF=Burcat G3B3}
HOONO Peroxynitr T 3/14H 1.O 3.N 1. 0.G 200.000 6000.000 B 63.01288 1
8.10159627E+00 4.26710941E-03-1.51636661E-06 2.43367788E-10-1.45205265E-14 2
-4.43153800E+03-1.43333218E+01 3.32226829E+00 2.12293241E-02-2.65957652E-05 3
1.85448718E-08-5.41951263E-12-3.26789541E+03 9.50933761E+00-1.53466650E+03 4
13770-40-6
NH2 AMIDOGEN RADICAL SIGMA=2 STATWT=2 A=23.693 B=12.952 C=8.173 NU=3219,
1497,3301 T0=11123. SIGMA=2 STATWT=2 REF=The polynomials were calculated from
the original tables of Martin et al JCP 97 (1992),3530 HF298=186.2+/-1.0 KJ
HF0=189.1+/-1 kJ REF= Ruscic et al JPCRD 2003 IUPAC {HF298=186.05+/-0.14 kJ
REF=ATcT C 2011} Max Lst Sq Error Cp @ 1600 K 0.18%
NH2 AMIDOGEN RAD IU3/03N 1.H 2. 0. 0.G 200.000 3000.000 A 16.02258 1
2.59263049E+00 3.47683597E-03-1.08271624E-06 1.49342558E-10-5.75241187E-15 2
2.15738340E+04 7.90565351E+00 4.19198016E+00-2.04602827E-03 6.67756134E-06 3
-5.24907235E-09 1.55589948E-12 2.11864310E+04-9.04785244E-02 2.23946872E+04 4
15194-15-7
NH2+ cation SIGMA=2 STATWT=1 IA=0.1143 IB=0.2429 IC=0.3572 Nu=3261,3166,
1468 REF=Burcat G3B3 HF298=1269.973+/-0.169 kJ REF= ATcT A 2005 Max Lst Sq
Error Cp @ 6000 K 0.28%
NH2+ T09/09N 1.H 2.E -1. 0.G 298.150 6000.000 B 16.02207 1
2.66715572E+00 3.42795845E-03-1.12917766E-06 1.71028505E-10-9.76274694E-15 2
1.51884335E+05 6.81237195E+00 4.11218890E+00-1.58941762E-03 5.72106358E-06 3
-4.30114907E-09 1.18451647E-12 1.51543764E+05-3.85152148E-01 1.52741773E+05 4
17655-31-1
NH2- anion SIGMA=2 STATWT=1 IA=0.1424 IB=0.2086 IC=0.3510 Nu=3085,3028,
1626 REF=Burcat G3B3 HF298=105.910+/-0.33 kJ REF=ATcT C 2011 {HF298=112.55
NH2- T09/09N 1.H 2.E 1. 0.G 298.150 6000.000 B 16.02317 1
2.52180639E+00 3.67590461E-03-1.24504738E-06 1.92558085E-10-1.11669188E-14 2
1.19129789E+04 7.59867111E+00 4.27123743E+00-2.44570192E-03 6.58074446E-06 3
-4.13450263E-09 8.62277453E-13 1.15228302E+04-1.05326726E+00 1.27379725E+04 4
13587-49-0
NH2D SIGMA=1 STATWT=1 IA=0.2952 IB=0.4424 IC=0.5895 NU=1043,1473,1692,
2565,3484,3568 REF=BURCAT G3B3 calc HF298=-48.697 kJ HF0=41.752 kJ REF=NH3
NH2D A12/04N 1.H 2.D 1. 0.G 200.000 6000.000 B 18.03672 1
2.46696436E+00 6.15154392E-03-2.08150811E-06 3.22155216E-10-1.87071378E-14 2
-6.87576021E+03 8.88442382E+00 4.42403751E+00-5.80703730E-03 2.35306405E-05 3
-2.33891265E-08 8.08193402E-12-7.08323343E+03 3.96548654E-01-5.85682560E+03 4
15861-05-9
NH2F SIGMA=1 IAIBIC=3.06 NU=3260,3210,1620,1500,1280,910 HF298=-75. KJ
NH2F RUS 89N 1H 2F 1 0G 200.000 6000.000 B 35.02102 1
0.34379333E+01 0.56345867E-02-0.19763269E-05 0.31384602E-09-0.18569992E-13 2
-0.10454484E+05 0.60423912E+01 0.44307579E+01-0.70044845E-02 0.32429410E-04 3
-0.35524163E-07 0.13059948E-10-0.10252553E+05 0.32967779E+01-0.90203752E+04 4
13408-29-2
NH2O* Hydroxylamine Radical SIGMA=2 STATWT=2 IA=0.2673 IB=2.4862 IC=2.7241
Nu=3492,3376,1693,1384,1294,539.5 HF298=64.730+/-0.83 kJ REF=ATcT C 2011
{HF298=15.839+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.38%.
NH2O* Nitroxyl T12/15N 1.H 2.O 1. 0.G 200.000 6000.000 B 32.02202 1
3.75555917E+00 5.16219350E-03-1.76387385E-06 2.75052688E-10-1.60643140E-14 2
6.33299817E+03 4.96902221E+00 3.93201139E+00-1.64028155E-04 1.39161409E-05 3
-1.62747853E-08 6.00352834E-12 6.52652615E+03 5.24806221E+00 7.78518518E+03 4
N/A
NH2O+ Nitroxyl anion SIGMA=1 STATWT=1 IA=0.2756 IB=2.1424 IC=2.4180
REF=Ruscic ATcT D 2013 {HF298=938.43+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.54%.
NH2O+ T 6/14N 1.H 2.O 1.E -1.G 298.150 6000.000 B 32.02147 1
2.77180394E+00 6.26327240E-03-2.20996200E-06 3.52354378E-10-2.09065176E-14 2
1.12479721E+05 9.19053491E+00 4.52050039E+00-7.28827192E-03 2.81223233E-05 3
-2.72018136E-08 9.00382404E-12 1.12479631E+05 2.42490944E+00 1.13702431E+05 4
51375-41-8
NH2O- Nitroxyl cation SIGMA=1 STATWT=1 IA=0.3173 IB=2.9556 IC=3.0650
REF=Ruscic ATcT D 2013 {HF298=43.85+/-8. kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 1300 K 0.59%.
NH2O- T 6/14N 1.H 2.O 1.E 1.G 298.150 6000.000 B 32.02257 1
3.82433259E+00 5.64273335E-03-2.06071323E-06 3.36215328E-10-2.02714694E-14 2
2.72614396E+03 3.55537941E+00 3.39411479E+00 6.88225474E-04 1.45397094E-05 3
-1.68728587E-08 5.97310564E-12 3.20373459E+03 7.41952900E+00 4.34421271E+03 4
13940-32-4
HNOH trans & Equilibrium Hydroxy amidogen SIGMA=1. STATWT=2 IA=0.2860
IB=2.6504 IC=2.9365 Nu=3706,3344,1608,1291,1126,755 REF=Burcat G3B3
HF298=100.9+/-0.98 kJ REF=ATcT C 2011 {HF298=100.46+/-8. kJ REF=Burcat G3B3;
HF298=94.70+/-0.98 kJ
REF=Ruscic ATcT D 2013} Max Lst Sq Error Cp @ 400 & 6000 K 0.36%
HNOH trans & Equ T11/11H 2.N 1.O 1. 0.G 200.000 6000.000 B 32.02202 1
3.98321933E+00 4.88846374E-03-1.65086637E-06 2.55371446E-10-1.48308561E-14 2
1.05780106E+04 3.62582838E+00 3.95608248E+00-3.02611020E-03 2.56874396E-05 3
-3.15645120E-08 1.24084574E-11 1.09199790E+04 5.55950983E+00 1.21354115E+04 4
13940-32-4
HNOH cis radical SIGMA=1 STATWT=2 IA=0.2857 IB=2.6648 IC=2.9505 NU=3630,
3260,1532.5,1351,1112,529.5 REF=Burcat G3B3 HF298=116.99+/-1.31 kJ
REF=ATcT C 2011 {HF298=116.72+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.34%.
HNOH cis ATcT C T11/11H 2.N 1.O 1. 0.G 200.000 6000.000 B 32.02202 1
4.11664692E+00 4.81707273E-03-1.63507639E-06 2.53797646E-10-1.47744717E-14 2
1.25020921E+04 3.12195287E+00 3.80983976E+00 4.35965662E-04 1.51571801E-05 3
-1.96181113E-08 7.75279218E-12 1.28164979E+04 5.90835846E+00 1.40705826E+04 4
66097-71-0
HNOH+ cation trans SIGMA=1 STATWT=1 IA=0.2737 IB=2.2221 IC=2.4957 Nu=3328,
3233,1639,1563,1350,1261 REF=Burcat G3B3 HF298=1019.22+/-1.87 kJ REF=ATcT C
2011 {HF298=1022.46+/-8. kJ REF=Burcat G3B3} Max Lst Sq Errpr Cp @ 1300 K 0.51%
HNOH+ cation tra T11/11H 2.N 1.O 1.E -1.G 298.150 6000.000 B 32.02147 1
2.98573403E+00 6.03522967E-03-2.12019184E-06 3.37089882E-10-1.99629530E-14 2
1.21279445E+05 7.99983808E+00 4.52238820E+00-7.84145942E-03 3.09977467E-05 3
-3.10337043E-08 1.05729276E-11 1.21365943E+05 2.51143568E+00 1.22583291E+05 4
66097-71-0
HNOH+ cis Radical cation SIGMA=1 STATWT=1 IA=0.2757 IB=2.2387 IC=2.5144
@ 1300 K 0.52%.
HNOH+ cis ATcT T11/11H 2.N 1.O 1.E -1.G 298.150 6000.000 B 32.02147 1
3.07142938E+00 6.00886923E-03-2.12194122E-06 3.38551553E-10-2.00985341E-14 2
1.24741702E+05 7.51072502E+00 4.40529760E+00-7.07261828E-03 2.97190386E-05 3
-3.00635743E-08 1.02886668E-11 1.24873696E+05 3.01453803E+00 1.26080791E+05 4
N/A
HNOH- radical anion SIGMA=1 STATWT=1 IA=0.3074 IB=3.4570 IC=3.5223
Nu=3614,3030.5,1343,1068,682,389 REF=Burcat G3B3 HF298=79.15+/-2.05 kJ
6000 K 0.28%.
HNOH- ATcT T11/11H 2.N 1.O 1.E 1.G 298.150 6000.000 B 32.02257 1
4.93519701E+00 4.11084205E-03-1.38553307E-06 2.13889567E-10-1.23988979E-14 2
7.76428999E+03-1.35347453E+00 2.61146103E+00 1.29378221E-02-1.44262134E-05 3
8.95979319E-09-2.22086628E-12 8.27664695E+03 1.00285006E+01 9.51950265E+03 4
7664-41-7
NH3 AMONIA RRHO SIGMA=3 STATWT=1 A=9.7713479 B=9.7703061 C=6.3292427
Nu=3568(2),3436,1727(2),1132 HF298=-45.567 KJ HF0=-38.574 REF=Burcat G3B3
{HF298=-45.567+/-0.030 kJ REF=ATcT A; HF298=-45.94+/-0.35 kJ REF=Gurvich 89}
NH3 RRHO G3B3 T12/04H 3.N 1. 0. 0.G 200.000 6000.000 B 17.03056 1
2.09566674E+00 6.14750045E-03-2.00328925E-06 3.01334626E-10-1.71227204E-14 2
-6.30945436E+03 9.59574081E+00 4.46075151E+00-5.68781763E-03 2.11411484E-05 3
-2.02849980E-08 6.89500555E-12-6.70753514E+03-1.34450793E+00-5.48041917E+03 4
7664-41-7
NH3 AMONIA Anharmonic SIGMA=3 STATWT=1 HF298=-45.567 KJ HF0=-38.574
REF=Burcat G3B3 Calculations performed from Gurvich's & Lester Haar J. Res.
Nat. Bur. Stand. 72A,(1968),207 original tables. Gurvich's data include
anharmonic calculations. {HF298=-45.567+/-0.030 kJ REF=ATcT A;
HF298=-45.94+/-0.35 kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 6000 K 0.30%.
NH3 Anharmonic RUS 89N 1.H 3. 0. 0.G 200.000 6000.000 A 17.03056 1
2.71709692E+00 5.56856338E-03-1.76886396E-06 2.67417260E-10-1.52731419E-14 2
-6.58451989E+03 6.09289837E+00 4.30177808E+00-4.77127330E-03 2.19341619E-05 3
-2.29856489E-08 8.28992268E-12-6.74806394E+03-6.90644393E-01-5.52528050E+03 4
19496-55-0
NH3+ Amonia cation STATWT=2 SIGMA=3 IA=0.2657 IB=0.2660 IC=0.5317
Nu=3543.5(2),3364,1553.6(2),872 REF=Burcat G3B3 HF298=943.294+/-0.03 kJ
REF=ATcT A 2005 {HF298=943.514+/-0.03 kJ REF=ATcT C 2011; HF298=942.5+/-8. kJ
NH3+ cation T09/09N 1.H 3.E -1. 0.G 298.150 6000.000 B 17.03001 1
2.58855213E+00 5.74163681E-03-1.86472122E-06 2.79719766E-10-1.58594375E-14 2
1.12470081E+05 7.60835234E+00 3.62055372E+00 6.38852979E-04 8.28649096E-06 3
-9.01954415E-09 3.20297454E-12 1.12286783E+05 2.80176176E+00 1.13451544E+05 4
N/A
NH3- Amonia anion SIGMA=3 STATWT=2 A=B=8.267 C=5.832 Nu=2473,2043(2),
1288(2),1029 REF=NIST/CCCBDB HF298=25.2+/-2.8 kJ REF=Ruscic ATcT D 2013
{HF298=27.86+/-8. kJ REF=Burcat G3B3 thermal electron} Max Lst Sq Error Cp @
1300 K 0.73%.
NH3- Amonia anio T 1/16N 1.H 3.E 1. 0.G 298.150 6000.000 B 17.03111 1
3.61924117E+00 6.03470998E-03-2.25180269E-06 3.72599836E-10-2.26832721E-14 2
1.40301143E+03 1.12563494E+00 4.20475237E+00-5.59603446E-03 2.77871813E-05 3
-2.78780448E-08 9.23421062E-12 1.83116016E+03 7.94977345E-01 3.03084608E+03 4
7803-49-8
NH2OH HYDROXYLAMINE STATWT=1 SIGMA=1 A0=6.370312 B0=.841238 C0=.839105
NU=3620,3297,1605,1357,1115,895,3350,765,386 T0=3800. STATWT=1 REF=Gurvich 89
HF298=-43.95+/-0.55 kJ REF=ATcT A {HF298=-43.5+/-0.5 kJ REF=ATcT C 2011;
HF298=-50+/-10 kJ REF=Gurvich} Max Lst Sq Error Cp @ 0.39%
NH2OH ATcT/AN 1.H 3.O 1. 0.G 200.000 6000.000 B 33.02996 1
3.88112502E+00 8.15708448E-03-2.82615576E-06 4.37930933E-10-2.52724604E-14 2
-6.86018419E+03 3.79156136E+00 3.21016092E+00 6.19671676E-03 1.10594948E-05 3
-1.96668262E-08 8.82516590E-12-6.58148481E+03 7.93293571E+00-5.28593988E+03 4
7803-49-8
NH2OH cis SIGMA=1 STATWT=1 IA=0.4436 IB=3.28665 IC=3.2951 Nu=3618.5,3490,
3381,1683,1400,1338.5,1181,933,481 REF=Burcat G3B3 HF298=-25.23+/-1.41 kJ
REF=ATcT C 2011 {HF298=-24.594+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @
6000 K 0.39%
NH2OH cis T02/12N 1.H 3.O 1. 0.G 200.000 6000.000 B 33.02996 1
4.00743867E+00 7.32310180E-03-2.47602819E-06 3.83254459E-10-2.22649810E-14 2
-4.74292237E+03 2.73458714E+00 3.93981196E+00-1.77979633E-03 2.86748802E-05 3
-3.54484775E-08 1.38290834E-11-4.31981942E+03 5.21025339E+00-3.03445423E+03 4
62675-55-2
NH2OH+ cation SIGMA=1 STATWT=2 IA=0.4027 IB=2.7155 IC=3.1182 Nu=3598.5,
3556,3437,1655,1496,1354,1185,672,299 REF=Burcat G3B3 HF298=854.33+/-1.75 kJ
REF=ATcT C 2011 {HF298=855.57+/-8. kJ REF=Burcat G3B3 thermal electron conv}
NH2OH+ cation T02/12N 1.H 3.O 1.E -1.G 298.150 6000.000 B 33.02941 1
4.19413885E+00 7.08845555E-03-2.37592713E-06 3.65403491E-10-2.11264055E-14 2
1.01059643E+05 2.86641472E+00 3.72524942E+00 4.17576724E-03 9.81141021E-06 3
-1.38335639E-08 5.37208141E-12 1.01393531E+05 6.30909499E+00 1.02751696E+05 4
14798-03-9
NH4+ AMONIUM ION SIGMA=12 STATWT=1 IAIBIC=.106E-117 NU=3250,1700(2),
3350(3),1430(3) HF298=637.9+/-0.2 kJ REF=Ruscic ATcT D 2014 {HF298=637.358
+/-0.37 kJ REF=ATcT A;; HF298=644.9+/-20. kJ REF=TSIV} Max Lst Sq Error Cp
@ 6000 K 0.54%
NH4+ T 3/14N 1.H 4.E -1. 0.G 298.150 6000.000 C 18.03795 1
1.31570332E+00 9.64926655E-03-3.29049612E-06 5.12045458E-10-2.98499121E-14 2
7.58852079E+04 1.20930966E+01 5.02209414E+00-1.17099068E-02 3.97600414E-05 3
-3.69420221E-08 1.20264627E-11 7.54604790E+04-4.20522854E+00 7.67212981E+04 4
12124-97-9
NH4Br solid Data from JANAF 65 HF298(s)=-270.333+/-1.6 kJ REF=Pedley CRC Hand-
book Thermo Data 1994 {HF298(s)=-271.54 kJ REF=JANAF 65} Unreliable data,
Unreliable polynomial.
NH4Br(cr) T 7/13N 1.H 4.BR 1. 0.S 200.000 411.000 F 97.94250 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.21191179E+03 1.63515714E+01-7.96479083E-02 3
1.68211261E-04-1.30430672E-07 3.48516415E+04 4.35502349E+03-3.25134013E+04 4
NH4Br(cr) T 7/13N 1.H 4.BR 1. 0.S 411.000 1500.000 F 97.94250 1
-1.28261819E+02 4.35663014E-01-4.96303026E-04 2.56072955E-07-4.96112243E-11 2
-1.09433867E+03 6.54950216E+02-2.14710395E+01 1.47463763E-01-2.60067063E-04 3
2.25746560E-07-7.41123208E-11-3.00489955E+04 1.03580988E+02-3.25134013E+04 4
12125-02-9
NH4Cl solid from JANAF 1965 tables unchanged in 1998. HF298(s)=-314.553+/-0.84
kJ {HF298(s)=-314.914+/-0.062 kJ REF=ATcT A} Max Lst Sq Error Cp @ 300 K 0.21%
NH4CL(II) j 9/65N 1.H 4.CL 1. 0.C 298.150 457.700 C 53.49120 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.82094487E+00-6.42535124E-03 9.38557161E-05 3
-1.07607330E-07 0.00000000E+00-4.01964847E+04-2.87592223E+01-3.78318145E+04 4
NH4CL(III) j 9/65N 1.H 4.CL 1. 0.C 457.700 1500.000 C 53.49120 1
7.62510977E+00-4.60407325E-03 3.40998570E-05-2.58306256E-08 6.09788815E-12 2
-3.93510431E+04-2.99939072E+01 1.70591184E+00 3.07824016E-02-4.40955907E-05 3
4.81012897E-08-1.91058564E-11-3.85021633E+04-3.73732308E+00-3.78318145E+04 4
7790-98-9
NH4ClO4(I) and (II) Amonium Perchlorate crystal From values listed by B.McBride
HF298=-295.767+/-0.17 kJ {HF298=-283. kJ REF=Agrawal High Energy Materials
Wiley-VCH 2010} Max Lst Sq Error Cp @ 200 K 0.11%.
NH4CLO4(I) T 7/13N 1.H 4.CL 1.O 4.C 100.000 513.150 C 117.48880 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.20261607E+00 6.96798452E-02-1.91633419E-04 3
3.52312774E-07-2.37511545E-10-3.88135330E+04-1.66940555E+01-3.55723909E+04 4
NH4CLO4(II) T 7/13N 1.H 4.CL 1.O 4.C 513.150 1500.000 C 117.48880 1
-8.25771739E+00 5.60560513E-02-1.34068019E-05-1.09899273E-09 2.11964074E-13 2
-3.21818377E+04 6.00314568E+01 6.88881884E+00 3.77872084E-02-2.92937713E-05 3
2.77606267E-08-9.63837933E-12-3.81431322E+04-2.55420685E+01-3.55723909E+04 4
10102-43-9
NO GENERATED FROM ORIGINAL VALUES HFO=90.767 KJ REF=Gurvich 1989
{HF298=91.089+/-0.062 kJ REF=ATcT C 2011}. Max Lst Sq Error Cp @ 1300 K 0.30%
NO RUS 89N 1.O 1. 0. 0.G 200.000 6000.000 A 30.00614 1
3.26071234E+00 1.19101135E-03-4.29122646E-07 6.94481463E-11-4.03295681E-15 2
9.92143132E+03 6.36900518E+00 4.21859896E+00-4.63988124E-03 1.10443049E-05 3
-9.34055507E-09 2.80554874E-12 9.84509964E+03 2.28061001E+00 1.09770882E+04 4
14452-93-8
NO+ GENERATED FROM ORIGINAL VALUES HF0=984.617 kJ HF298=990.807 REF=Gurvich 89
{HF298=990.653+/-0.085 kJ REF=ATcT A}
NO+ RUS 89N 1.O 1.E -1. 0.G 298.150 6000.000 A 30.00555 1
2.94587702E+00 1.40325260E-03-4.95503196E-07 7.95948973E-11-4.72076668E-15 2
1.18244340E+05 6.70644634E+00 3.69301231E+00-1.34229158E-03 2.67343395E-06 3
-1.02609308E-09-6.95610492E-14 1.18103055E+05 3.09126691E+00 1.19166025E+05 4
14967-78-3
NO- anion STATWT=3 Be=1.42 We=1363. WeXe=8. De=15. REF=NIST-Webbook 2011
HF298=81.713+/-0.11 kJ REF=ATcT C 2011 {HF29881.988+/-0.356 kJ REF=ATcT A}
NO- anion T 4/16N 1.O 1.E 1. 0.G 298.150 6000.000 B 30.00669 1
3.68353191E+00 8.37252448E-04-3.15197942E-07 5.33094078E-11-3.29420062E-15 2
8.60364845E+03 3.86332845E+00 3.56601901E+00-1.73810582E-03 8.25578308E-06 3
-9.10347890E-09 3.27538426E-12 8.78530820E+03 5.19753973E+00 9.82775894E+03 4
2696-92-6
NOCl SIGMA=1 STATWT=1 A0=2.9145 B0=.19139 C0=.17933 NU=1800,596,332
X11=-17.8 X12=0. X13=-.6 X22=-2.6 X23=-4.3 X33=-1. ALFAA1=.04016
ALFAA2=-.03888 ALFAA3=-.01061 ALFAB1=-.00033 ALFAB2=.00053 ALFAB3=-.0016
ALFAC1=-.00013 ALFAC2=.00069 ALFAC3=.00153 TAAA=-.00057778 TBBB=-9.75E-7
TAAB=8.5222E-6 TABA=-3.6732E-6 TCCC=-.7.032E-7 TAAC=5.2943E-6
TBBC=-8.2374E-7 T0=10000. STATWT=3 SIGMA=1 T0=16000. STATWT=1 SIGMA=1
REF=Gurvich 1989 HF298=52.524+/-0.09 kJ REF=ATcT A {HF0=54.6+/-0.5 kJ
REF=Gurvich 89} Max Lst Sq Error Cp @ 1300 0.66%.
NOCL ATcT/AN 1.O 1.CL 1. 0.G 200.000 6000.000 A 65.45884 1
6.17974764E+00 2.86794479E-04 1.72637356E-07-3.01424760E-11 9.00332651E-16 2
4.24508262E+03-4.32250346E+00 3.23254446E+00 1.18880467E-02-2.10711856E-05 3
1.95533925E-08-6.99286074E-12 4.97580248E+03 1.02773094E+01 6.31714918E+03 4
7789-25-5
NOF SIGMA=1 A0=3.175188 B0=.395080 C0=.350519 NU=1844,756,520 X11=-17.5
X12=1.5 X13=2. X22=-4.7 X23=-2. X33=-1.5 ALFAA1=.0345 ALFAA2=-.01912
ALFAA3=-.01354 ALFAB1=-.00014 ALFAB2=.00166 ALFAB3=.00484 ALFAC1=.00024
ALFAC2=.00184 ALFAC3=.0047 TAAA=-.00052 TBBB=-3.32E-6 TAAB=.000014
TABA=-9.66E-6 TCCC=-1.89E-6 TAAC=4.68E-6 TBBC=-2.46E-6 T0=15000. SIGMA=1
STATWT=3 HF298=-65.+/-2.0 kJ REF=Gurvich 1989 Max Lst Sq Error Cp @ 6000 K
0.40%.
NOF L 5/95N 1O 1F 1 0G 200.000 6000.000 A 49.00454 1
0.52530781E+01 0.19000792E-02-0.75667187E-06 0.15514137E-09-0.10897571E-13 2
-0.96262527E+04-0.98536249E+00 0.28886971E+01 0.10359580E-01-0.13880734E-04 3
0.10416535E-07-0.32433490E-11-0.90357928E+04 0.10837381E+02-0.78176585E+04 4
13847-65-9
NOF3 SIGMA=3 STATWT=1 IAIBIC=3250. NU=1689,740,542,884(2),528(2),398(2)
HF298=-187.+/-7 kJ REF=Gurvich 1989 Max Lst Sq Error Cp @ 1200 K 0.34%
NOF3 RUS 89N 1O 1F 3 0G 200.000 6000.000 B 87.00135 1
0.10122162E+02 0.29210198E-02-0.11381315E-05 0.19369199E-09-0.12021234E-13 2
-0.26123657E+05-0.26256953E+02-0.15692449E+00 0.44229130E-01-0.68789152E-04 3
0.52715545E-07-0.15911878E-10-0.23898778E+05 0.23733541E+02-0.22490802E+05 4
1012-44-0
NO2 STATWT=2 SIGMA=2 A0=8.002509 B0=.4336646 C0=.4104926 NU=1320,750,1616
X11=-8.1 X12=-9.7 X13=-29.8 X22=-.5 X23=-2.7 X33=-15.6 ALFAA1=-.0753
ALFAA2=-.364 ALFAA3=.2208 TAAA=-.11367E-1 TBBB=-.14180E-5 TCCC=-.89140E-6
TAAB=.6906E-4 TAAC=.31970E-4 TBBC=-.10890E-5 TABA=-.8215E-5 ALFAB1=.002354
ALFAB3=.002718 ALFAC1=.00282 ALFAC2=-.00095 ALFAC3=.00264 TO=11956.
STATWT=2. T0=14744. STATWT=2 T0=26000. STATWT=4 T0=27000. STATWT=4
T0=31000. STATWT=2 T0=40125 STATWT=2 HF0=37.0+/-0.5 kJ HF298=34.193 kJ
REF= Gurvich 1989. {HF298=34.017+/-0.06 kJ REF=ATcT C} Max Lst Sq Error Cp
@ 1300 K 0.48%.
NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 A 46.00554 1
0.48847540E+01 0.21723955E-02-0.82806909E-06 0.15747510E-09-0.10510895E-13 2
0.23164982E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3
-0.20475426E-07 0.78350564E-11 0.28966180E+04 0.63119919E+01 0.41124701E+04 4
14522-82-8
NO2+
NO2+ STATWT=1 SIGMA=2 IA=.649 IB=5.907 IC=6.556 REF=NO2- Nu=1401,627,2377
REF=Jacoks NIST Webbook 2010 HF298=964.409+/-0.2 kJ REF=ATcT A 2005 Max Lst
Sq Error Cp @ 1300 K 0.37%.
NO2+ ATcT AN 1.O 2.E -1. 0.G 298.150 6000.000 C 46.00499 1
4.34739782E+00 2.51040238E-03-9.39355569E-07 1.54999215E-10-9.19955387E-15 2
1.14465056E+05 2.74113794E+00 3.56214086E+00 3.43628731E-03-1.19400585E-07 3
-1.31592209E-09 5.01138796E-13 1.14779715E+05 7.19236092E+00 1.15991081E+05 4
14797-65-0
NO2- STATWT=1 SIGMA=2 IA=.649 IB=5.907 IC=6.556 NU=1330,810,1245
REF=Gurvich 89 HF298=-191.518+/-0.47 kJ REF=ATcT A {HF298=-200.035 kJ
REF= Gurvich 1989.} Max Lst Sq Error Cp @ 1300 K 0.35%
NO2- ATcT AN 1.O 2.E 1. 0.G 298.150 6000.000 B 46.00609 1
5.05329295E+00 2.07555669E-03-8.70003158E-07 1.61074272E-10-1.03448075E-14 2
-2.48799387E+04-1.54065148E+00 3.09783735E+00 3.70485651E-03 5.92940718E-06 3
-1.09497497E-08 4.62722459E-12-2.41554110E+04 9.48236787E+00-2.30341896E+04 4
66252-29-7
NO2 cyclo N(OO) SIGMA=2 STATWT=2 IA=1.0393 IB=5.0366 IC=6.0759 Nu=1486,
769,762.5 REF=Burcat G3B3 HF298=351.69+/-1.47 kJ REF=ATcT C 2011 Max Lst Sq
Error Cp @ 400 & 1300 K 0.28%.
NO2 cyclo N(OO) T10/11N 1.O 2. 0. 0.G 200.000 6000.000 C 46.00554 1
5.45920936E+00 1.55554384E-03-6.04009241E-07 1.02552143E-10-6.35419893E-15 2
4.03692954E+04-2.74941490E+00 3.16383599E+00 5.03834062E-03 3.57719973E-06 3
-1.01782549E-08 4.90582048E-12 4.11173009E+04 9.73195334E+00 4.22983435E+04 4
N/A
NO2+ cyclo N(OO)+ cation SIGMA=2 STATWT=1 IA=1.595 IB=3.3493 IC=4.9443
{HF298=1368.+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.34%.
NO2+ cyclo N(OO) T10/11N 1.O 2.E -1. 0.G 298.150 6000.000 B 46.00499 1
5.35836539E+00 1.65038284E-03-6.39207627E-07 1.08352228E-10-6.70614295E-15 2
1.62270739E+05-2.97338391E+00 2.63730101E+00 9.02405494E-03-7.44066687E-06 3
2.20393122E-09 4.65663860E-14 1.63037571E+05 1.11382760E+01 1.64163613E+05 4
66252-31-1
NO2- cyclo N(OO)- anion SIGMA=2 STATWT=1 IA=0.7403 IB=6.1560 IC=6.8965
Nu=1378,1340,793 REF=Burcat G3B3 (uncertain) HF298=286.43+/-1.6 kJ REF=ATcT C
NO2-cyclo N(OO)- T10/11N 1.O 2.E 1. 0.G 298.150 6000.000 C 46.00609 1
5.03319187E+00 1.97977316E-03-7.67208382E-07 1.30083825E-10-8.05220077E-15 2
3.26079118E+04-1.29860344E+00 3.32022287E+00 2.33475938E-03 8.24684481E-06 3
-1.25782115E-08 5.04417267E-12 3.33053321E+04 8.64519660E+00 3.44494143E+04 4
882163-74-8
NOO SIGMA=1 STATWT=2 IA=0.6702 IB=6.3344 IC=7.0046 Nu=1115,920,381.5
REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 and 6000 K 0.21%
NOO T 2/12N 1.O 2. 0. 0.G 200.000 6000.000 B 46.00554 1
5.90097536E+00 1.12552002E-03-4.40698611E-07 7.52198841E-11-4.67725090E-15 2
4.73148057E+04-4.06966176E+00 3.43783715E+00 6.14562515E-03 1.80818968E-07 3
-6.94876696E-09 3.84082510E-12 4.80476150E+04 8.99418369E+00 4.93354389E+04 4
71764-35-7 ?
NOO+ cation SIGMA=1 STATWT=1 IA=1.5942 IB=3.3499 IC=4.9441 Nu=1561,828,729
REF=Burcat G3B3 (uncertain values) HF298=1408.9+/-3.63 kJ REF=ATcT C 2011
{HF298=1367.98+/-8. kJ thermal electron conv REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.34%
NOO+ T 2/12N 1.O 2.E -1. 0.G 298.150 6000.000 D 46.00499 1
5.35748319E+00 1.65117136E-03-6.39490642E-07 1.08397801E-10-6.70886336E-15 2
1.67558200E+05-2.27541417E+00 2.63802546E+00 9.02052428E-03-7.43870976E-06 3
2.20619341E-09 4.48194518E-14 1.68324633E+05 1.18280437E+01 1.69450755E+05 4
60252-31-1
NOO- anion SIGMA=1 STATWT=1 IA=0.7318 IB=6.8882 IC=7.620 Nu=1467.5,792,577
REF=Burcat G3B3 (uncertain values) HF298=154.11+/-1.6 kJ REF=ATcT C 2011
{HF298=147.33+/-8. kJ REF=Burcat G3B3 thermal electron} Max Lst Sq Error Cp @
1300 K 0.30%
NOO- T 2/12N 1.O 2.E 1. 0.G 298.150 6000.000 D 46.00609 1
5.56704114E+00 1.44731730E-03-5.62128642E-07 9.54583538E-11-5.91539258E-15 2
1.66032395E+04-3.06692983E+00 2.71429489E+00 1.00852214E-02-1.04703103E-05 3
5.19363044E-09-9.81063731E-13 1.73602475E+04 1.14997262E+01 1.85350670E+04 4
60488-31-5
NO2- cyclo N(OO)- anion HF298=154.11+/-1.6 kJ REF=Ruscic ATcT C 2011
13444-90-1
NO2Cl SIGMA=2 STATWT=1 A0=.44334 B0=.172637 C0=.1240691 NU=1286,793,370,
1685,408,652 TAAA=-2.04E-6 TBBB=-.59E-6 TAAB=.28E-6 TABA=-.86E-6
TCCC=-.15E-6 TAAC=-.17E-7 TBBC=-.284E-6 REF=Gurvich 1989 HF298=12.5+/-1 kJ
{HF298=9.577+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.38 %
NO2CL L 5/95N 1O 2CL 1 0G 200.000 6000.000 A 81.45824 1
0.73973930E+01 0.26288293E-02-0.10108361E-05 0.17126196E-09-0.10596506E-13 2
-0.11593163E+04-0.10963487E+02 0.23950579E+01 0.19208111E-01-0.23484888E-04 3
0.15177254E-07-0.41194825E-11 0.11500810E+03 0.14274389E+02 0.15033959E+04 4
10022-50-1
NO2F SIGMA=2 STATWT=1 A0=.440348 B0=.3818057 C0=.2041075 NU=1310,822,568,
1792,560,742 TAAA=-1.328E-6 TBBB=-2.623E-6 TCCC=-.224E-6 TAAB=.415E-6
TABA=-1.63E-6 TAAC=-.167E-6 TBBC=-.66E-6 HF298=-109.+/-20 kJ REF=Gurvich 89
NO2F L 5/95N 1O 2F 1 0G 200.000 6000.000 A 65.00394 1
0.70399495E+01 0.29695800E-02-0.11442077E-05 0.19364501E-09-0.11972566E-13 2
-0.15731594E+05-0.10688099E+02 0.18781432E+01 0.17625040E-01-0.15399750E-04 3
0.47606145E-08 0.18294737E-12-0.14326397E+05 0.15869654E+02-0.13109612E+05 4
12033-49-7
NO3 SIGMA=6 STATWT=2 IA=IB=6.4277 IC=12.8555 NU=1158(2),940,704(2),765
HF298=71.13 kJ REF=JANAF; HF298=73.7+/-1.4 kJ REF=Davis,Kim,Johnston JPC 97,
(1993),2172; HF298=83.3 kJ REF=Janoschek & Kalcher J Inorg Gen Chem 628,
(2002),2724; HF298=82.2 kJ W1U REF=Janoschek & Fabian J Mol. Struct 780/1,
NO3 ATcT/AN 1.O 3. 0. 0.G 200.000 6000.000 B 62.00494 1
7.48347702E+00 2.57772064E-03-1.00945831E-06 1.72314063E-10-1.07154008E-14 2
6.12990474E+03-1.41618136E+01 2.17359330E+00 1.04902685E-02 1.10472669E-05 3
-2.81561867E-08 1.36583960E-11 7.81290905E+03 1.46022090E+01 8.97563416E+03 4
133057-96-2
NO3+ cation SIGMA=6 STATWT=1 IA=6.0032 IB=6.0122 IC=12.0153 Nu=1354(2),
1149,728,297,294.5 REF=Burcat B3LYP/6-31G(d) HF298=1292.57+/-1.09 kJ REF+ATcT
NO3+ T09/09N 1.O 3.E -1. 0.G 298.150 6000.000 B 62.00439 1
7.35799538E+00 2.67096283E-03-1.03781441E-06 1.76272387E-10-1.09243947E-14 2
1.52774118E+05-1.28565412E+01 3.59690725E+00 1.02349640E-02-2.16756198E-06 3
-5.75967671E-09 3.25185928E-12 1.53961219E+05 7.28796163E+00 1.55459552E+05 4
14797-55-8
NO3- Anion STATWT=1 SIGMA=6 IAIBIC=480.E-117 NU=1055,830,1370(2),720(2)
HF298=-312.185+/-0.65 kJ REF=ATcT A {HF298=-312.77+/-0.5 kJ REF=ATcT C 2011
HF0=-298.0+/-5. kJ HF298=-310.78 kJ REF= Gurvich 1989} Max Lst Sq Error Cp @
1300 K 0.48%
NO3- ATcT AN 1.O 3.E 1. 0.G 298.150 6000.000 B 62.00549 1
6.88404855E+00 3.16062776E-03-1.23048672E-06 2.09257769E-10-1.29795331E-14 2
-4.02238537E+04-1.17087162E+01 1.21258706E+00 1.71545064E-02-1.05270150E-05 3
-1.16077079E-09 2.33116021E-12-3.85768096E+04 1.79933787E+01-3.75470112E+04 4
7789-26-6
NO3F SIGMA=1 IAIBIC=3300. IR=1.709 ROSYM=2. POT. BARRIER V(2)=3510. cm-1
NU=1759,1301,928,804,663,455,303,709 HF298=15.+/-3. kJ REF=Gurvich 1989
{HF298=8.025+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.52%
NO3F tpis89N 1.O 3.F 1. 0.G 200.000 6000.000 B 81.00334 1
9.81194634E+00 3.56384426E-03-1.54193709E-06 2.76332030E-10-1.76582839E-14 2
-1.83566847E+03-2.29455314E+01 2.32519301E+00 2.66015568E-02-2.91415836E-05 3
1.55904588E-08-3.28309775E-12 1.56666954E+02 1.52448900E+01 1.80407504E+03 4
N/A
NT Tritium Imidogen RADICAL Calculated from Tables of Haar Friedman & Beckett
NBS Monograph 20 1961. HF298=124.1604+/-2. kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 400 & 2000 K 0.19%
NT Tritium Nitro T10/10T 1.N 1. 0. 0.G 200.000 5000.000 B 17.0227 1
2.99610472E+00 1.63080232E-03-6.66111495E-07 1.26582270E-10-8.93609348E-15 2
6.15125839E+04 5.40275763E+00 3.64941809E+00-1.35995625E-03 3.60683620E-06 3
-2.00394079E-09 1.86084469E-13 6.14239605E+04 2.40553270E+00 6.24795826E+04 4
15070-37-8
NT3 Amonia-T3 SIGMA=3 STATWT=1 IA=0.8062 IB=0.8072 IC=1.3242 Nu=2224,2222,
2026,1044.2(2),747 HF298=-76.178+/-8. kJ REF=Burcat G3B3 Approximate calc of
polynomial. Max Lst Sq Error Cp @ 1300 K 0.61%.
NT3 Tritium Amo T09/12N 1.T 3. 0. 0.G 200.000 6000.000 D 23.05480 1
4.31189874E+00 5.38584895E-03-2.01110921E-06 3.32924943E-10-2.02742980E-14 2
-1.09623528E+04-1.57126077E+00 3.59988175E+00 2.96893696E-04 1.69980193E-05 3
-2.04411549E-08 7.54564932E-12-1.03618991E+04 3.96478173E+00-9.16205525E+03 4
7727-37-9
N2 REFERENCE ELEMENT HF=0. from TSIV Tables Max Lst Sq Error Cp @ 6000 K 0.29%
N2 REF ELEMENT G 8/02N 2. 0. 0. 0.G 200.000 6000.000 A 28.01340 1
2.95257637E+00 1.39690040E-03-4.92631603E-07 7.86010195E-11-4.60755204E-15 2
-9.23948688E+02 5.87188762E+00 3.53100528E+00-1.23660988E-04-5.02999433E-07 3
2.43530612E-09-1.40881235E-12-1.04697628E+03 2.96747038E+00 0.00000000E+00 4
7727-37-8
N2* excited, singlet T0=0 STATWT=1 Be=1.99824 We=2358.57 WeXe=14.324
WeYe=-2.23E-3 ALPHAE0.017318 De=5.76E-6 T0=50203.6 STATWT=3 Be=1.4546
We=1460.64 WeXe=13.87 WeYe=-0.103 ALPHAE=0.018 De=6.15E-6 T0=59619.3
STATWT=3 We=1733.39 WeXe=14.122 WeYe=-0.0569 ALPHAE=0.0179 De=5.9E-6
REF=Huber & Herzberg (Webbook) HF0=99.73 kJ REF=estim Max Lst Sq Error Cp @
6000 K 0.28%
N2* excited Sing T 4/11N 2. 0. 0. 0.G 200.000 6000.000 F 28.01348 1
2.94825704E+00 1.40644039E-03-4.99623709E-07 8.04321187E-11-4.78997773E-15 2
1.10722085E+04 6.58851750E+00 3.53006269E+00-1.18374064E-04-5.09789556E-07 3
2.43514693E-09-1.40633014E-12 1.09478280E+04 3.66492395E+00 1.19946991E+04 4
13966-04-6
N2+ Ion from Gurvich's original tables. Calculated by B. McBride. HF298=1509.509
+/-0.000546 kJ REF=ATcT A also Gurvich 89 Max Lst Sq Error Cp @ 1300 K 0.57%
N2+ ATcT AN 2.E -1. 0. 0.G 298.150 6000.000 B 28.01293 1
3.58661363E+00 2.53071949E-04 1.84778214E-07-4.55257223E-11 3.26818029E-15 2
1.80390994E+05 3.09584143E+00 3.77540711E+00-2.06459157E-03 4.75752301E-06 3
-3.15664228E-09 6.70509973E-13 1.80481115E+05 2.69322178E+00 1.81551099E+05 4
12185-02-3
N2- Ion All estimated data. SIGMA=2 STATWT=4 We=1900. WeXe=12. Be=1.691
ALPHAE=0.015 T0=0 HF298=189.84+/-2.11 kJ REF=ATcT C 2011 {HF298=148.183 kJ
N2- T 6/11N 2.E 1. 0. 0.G 298.150 6000.000 D 28.01403 1
3.22742443E+00 1.23537087E-03-4.55435807E-07 7.56108931E-11-4.61337139E-15 2
2.17769831E+04 5.78001987E+00 3.87906227E+00-3.16854857E-03 8.46825165E-06 3
-7.28825741E-09 2.18784907E-12 2.17552170E+04 3.12724800E+00 2.28323738E+04 4
10578-16-2
N2F2 ISOMERS CIS AND TRANS WERE MIXED BY INCLUDING THEM AS EXCITED STATES. 1 IS
CIS AND 2 IS TRANS SIGMA=2 IAIBIC=668.2 NU=1525,896,341,300,952,737 T0=470.
SIGMA=2 IAIBIC=390. NU=1523,1018,603,362,990,422 HF0=67.+/-10. kJ
N2F2 RUS 89N 2F 2 0 0G 200.000 6000.000 B 66.01029 1
0.79266250E+01 0.21002389E-02-0.81722252E-06 0.13894835E-09-0.86178747E-14 2
0.47212571E+04-0.14265182E+02 0.26944269E+01 0.19996317E-01-0.25239401E-04 3
0.15967248E-07-0.40786186E-11 0.60030677E+04 0.11933973E+02 0.75018251E+04 4
10036-47-2
N2F4 EQUILIBRIUM MIXTURE OF TRANS AND GAUCHE ISOMERS. SIGMA=2 STATWT=1
IAIBIC=13800. NU=1039,719,601,354,962,252,131,873,999,542,494,467 T0=100.
SIGMA=2 STATWT=1 IAIBIC=11800. NU=1027,946,733,587,423,298,115,1012,931,515,
288,242 HF298=-22.+/-10. kJ REF=Gurvich 1989 Max Lst Sq Error Cp @ 1300 0.27%
N2F4 RUS 89N 2F 4 0 0G 200.000 6000.000 B 104.00709 1
0.13251312E+02 0.28400333E-02-0.11179520E-05 0.19147494E-09-0.11934318E-13 2
-0.73226616E+04-0.39550630E+02 0.13352845E+01 0.47397540E-01-0.66795981E-04 3
0.45073083E-07-0.11856992E-10-0.46441011E+04 0.19044610E+02-0.26459767E+04 4
36882-13-0
N2H (NNH) STATWT=2 IA=0.1286 IB=1.821019 IC=1.94965 NU=1144,1891,2777
REF=Burcat G3B3 HF298=249.484+/-0.54 kJ REF=ATcT C 2011 {HF298=60.176 kcal
REF=Burcat G3B3; REF=C.Melius BAC/MP4 R3G HF298=59.636+/-3.24 kcal} Max Lst
Sq Error Cp @ 6000 K 0.44%
N2H T 8/11N 2.H 1. 0. 0.G 200.000 6000.000 B 29.02142 1
3.42744423E+00 3.23295234E-03-1.17296299E-06 1.90508356E-10-1.14491506E-14 2
2.87676026E+04 6.39209233E+00 4.25474632E+00-3.45098298E-03 1.37788699E-05 3
-1.33263744E-08 4.41023397E-12 2.87932080E+04 3.28551762E+00 3.00058572E+04 4
71004-29-0
N2H- radical anion SIGMA=1 STATWT=1 IA=0.4671 IB=2.1576 IC=2.6247
Nu=2201,498,369.5 REF=Burcat G3B3 HF298=168.87+/-2.12 kJ REF=ATcT C 2011
N2H- T 9/11N 2.H 1.E 1. 0.G 298.150 6000.000 B 29.02197 1
5.30541037E+00 1.58633107E-03-5.88188542E-07 9.69276999E-11-5.88438811E-15 2
1.86066309E+04-2.79110083E+00 3.80587024E+00 8.75013564E-03-1.48964077E-05 3
1.32707617E-08-4.53576366E-12 1.89061925E+04 4.29885227E+00 2.03223040E+04 4
114045-19-1
HN2O2 radical HN*NO2 SIGMA=1 STATWT=2 IA=6.3568 IB=6.9054 IC=13.0321
Ir(NO2)=3.22 ROSYM=2 V3=2400 cm-1 Nu=3446,1981,1527,1033,850,630,524,486
HF298=182.966+/-100. kJ REF=Burcat Mopac 2000 PM3 Max Lst Sq Error Cp @ 1300
K 0.39%.
HN2O2 T 3/13N 2.O 2.H 1. 0.G 200.000 6000.000 F 61.02022 1
8.26762225E+00 4.12849699E-03-1.58063471E-06 2.62009689E-10-1.59073224E-14 2
1.89277235E+04-1.47567983E+01 2.59561688E+00 2.09181472E-02-2.04043538E-05 3
9.74948503E-09-1.79730840E-12 2.04638882E+04 1.43290946E+01 2.20056648E+04 4
3618-05-1
N2H2 Dinitrogen Dihydride, equilibrium mixture of trans,cis,and 1,1 isomers.
T0=0 SIGMA=2 STATWT=1 A0=10.00021 B0=1.304194 C0=1.149861 NU=1286,1529,
1583,3120.3,3131,1300 T0=3000. STATWT=1 SIGMA=2 IAIBIC=1.46E-117
NU=1390,1470,1670,3040,3090,1100 T0=6000. STATWT=3 IAIBIC=1.58E-117 NU=1360,
1485,1580,3330,3380,1200 T0=6700. STATWT=1 T0=14000. STATWT=3 T0=20700.
STATWT=3 T0=17400. STATWT=1 REF=Gurvich 89 & McBride 99 HF298=200.219+/-0.543
kJ equil. same as trans. For cis N2H2 HF298=222.465+/-0.81 kJ REF=ATcT C 2011
{HF298=211.86 kJ HF0=219.0+/-10 kJ REF= Gurvich 1989. HF0=198.32+/-4.6 kJ
REF=Ruscic & Berkowitz JCP 95 (1991),4378} Max Lst Sq Error Cp @ 6000 K 0.32%
N2H2 T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 A 30.02936 1
1.31115117E+00 9.00187208E-03-3.14911824E-06 4.81449581E-10-2.71897891E-14 2
2.33863341E+04 1.64091067E+01 4.91066031E+00-1.07791880E-02 3.86516489E-05 3
-3.86501698E-08 1.34852134E-11 2.28241901E+04 9.10273396E-02 2.40806734E+04 4
15626-42-3
N2H2 cis Diazene cis SIGMA=2 STATWT=1 IA=0.2896 IB=2.1447 IC=2.4342
1300 K 0.57%
N2H2 cis T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 B 30.02936 1
2.87600250E+00 6.27712625E-03-2.23961837E-06 3.59792585E-10-2.14616843E-14 2
2.54649752E+04 7.74691613E+00 4.94282396E+00-1.07739394E-02 3.75169145E-05 3
-3.70654197E-08 1.26314619E-11 2.54972273E+04-4.55416953E-02 2.67562370E+04 4
28647-38-3
N2H2 Isodiazene H2NN SIGMA=2 STATWT=1 IA=0.2514 IB=2.1721 IC=2.4235
Nu=2992,2919,1780,1639,1340,987 REF=Burcat G3B3 HF298-300.938+/-0.785 kJ
@ 1300 K 0.57%.
N2H2 Isodiazene T 9/11N 2.H 2. 0. 0.G 200.000 6000.000 B 30.02936 1
3.05903670E+00 6.18382347E-03-2.22171165E-06 3.58539206E-10-2.14532905E-14 2
3.48530149E+04 6.69893515E+00 4.53204001E+00-7.32418578E-03 3.00803713E-05 3
-3.04000551E-08 1.04700639E-11 3.49580003E+04 1.51074195E+00 3.61943157E+04 4
63986-30-1
H2NN+ Isodiazene cation SIGMA=2 STATWT=2 IA=0.2697 IB=2.1025 IC=2.3722
Nu=3252,3158,1764.5,1551,1098,994.5 REF=Burcat G3B3 HF298=1144.42+/-1.46 kJ
@ 6000 K 0.48%.
H2NN+ Isodiazene T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 B 30.02881 1
3.34602400E+00 5.73212746E-03-2.01458746E-06 3.20335772E-10-1.89703847E-14 2
1.36248437E+05 5.93161674E+00 3.58647166E+00-6.08384858E-04 1.56024499E-05 3
-1.73452851E-08 6.12967776E-12 1.36492576E+05 6.15403501E+00 1.37641304E+05 4
118316-20-4
H2NN- Isodiazene anion SIGMA=2 STATWT=2 IA=2.0170 IB=3.1910 IC=5.2080
Nu=3252,3158,1764.5,1551,1098,994.5 REF=Burcat G3B3 very doubtfull
HF298=374.07/-1.71 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.48%.
H2NN- Isodiazene T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 E 30.02991 1
3.34602399E+00 5.73212746E-03-2.01458745E-06 3.20335772E-10-1.89703847E-14 2
4.35971566E+04 7.53949239E+00 3.58647166E+00-6.08384858E-04 1.56024499E-05 3
-1.73452851E-08 6.12967776E-12 4.38412949E+04 7.76191064E+00 4.49900235E+04 4
59952-06-6 trans 76986-17-9 equil.

N2H2+ trans HNNH+ cation SIGMA=2 STATWT=2 IA=0.1882 IB=2.1088 IC=2.2970
REF=ATcT C 2011 same as HNNH+ equil. {HF298=1137.+/-8. kJ REF=Burcat G3B3}
HNNH+ Trans T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 B 30.02881 1
3.57178010E+00 5.46797280E-03-1.90456137E-06 3.00911937E-10-1.77375892E-14 2
1.34704183E+05 4.60091497E+00 2.86378242E+00 4.99211975E-03 3.52875642E-06 3
-6.68371349E-09 2.71742078E-12 1.35038126E+05 8.89520274E+00 1.36133097E+05 4
86631-37-0
N2H2+ cis HNNH+ cis cation SIGMA=2 STATWT=2 IA=0.1848 IB=2.1082 IC=2.2926
REF=ATcT C 2011 {HF298=1155.0+/-8. kJ REF=Burcat G3B3) Max Lst Sq Error Cp @
6000 K 0.41%.
HNNH+ cis T 9/11N 2.H 2.E -1. 0.G 298.150 6000.000 B 30.02881 1
3.85535409E+00 5.22548980E-03-1.81889226E-06 2.87172171E-10-1.69168204E-14 2
1.37634756E+05 3.15153748E+00 2.10074774E+00 1.15574726E-02-1.13014190E-05 3
7.05066693E-09-1.87526131E-12 1.38065008E+05 1.18912972E+01 1.39118240E+05 4
100429-75-2
N2H2- trans HNNH- anion SIGMA=2 STATWT=2 IA=0.3077 IB=2.5727 IC=2.8804
REF=ATcT C 2011 same as equil. {HF298=258.69+/-8. kJ REF=Burcat G3B3} Max
HNNH- trans T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 B 30.02991 1
3.88892008E+00 5.33929108E-03-1.89422143E-06 3.03125521E-10-1.80319641E-14 2
2.92425929E+04 3.18756505E+00 3.03931786E+00 3.58024679E-03 8.30143311E-06 3
-1.19080195E-08 4.60610505E-12 2.97011246E+04 8.63197375E+00 3.08184126E+04 4
N/A
N2H2- cis HNNH- anion SIGMA=2 STATWT=2 IA=0.3078 IB=2.5750 IC=2.8829
6000. K 0.46%
HNNH- cis HF T 9/11N 2.H 2.E 1. 0.G 298.150 6000.000 B 30.02991 1
4.11844797E+00 5.18947401E-03-1.85278876E-06 2.97750819E-10-1.77641683E-14 2
3.10228860E+04 2.17323396E+00 3.40378874E+00 3.66969815E-03 6.39821150E-06 3
-9.21872788E-09 3.48214936E-12 3.14262367E+04 6.80138192E+00 3.26441366E+04 4
35576-91-1
N2H2O H2N-N=O SIGMA=2 STATWT=1 IA=1.0431 IB=6.5350 IC=7.5680 Nu=3691,
H2N2O Burcat G3 T 1/12H 2.N 2.O 1. 0.G 200.000 6000.000 B 46.02876 1
5.78592771E+00 6.03964151E-03-2.08624357E-06 3.28153040E-10-1.92960549E-14 2
7.61382696E+03-5.32127808E+00 3.68835855E+00 5.97978170E-03 1.22601857E-05 3
-2.07157226E-08 8.83557926E-12 8.44917678E+03 6.85576793E+00 9.88619462E+03 4
7782-94-7
NH2NO2 NITRAMIDE SIGMA=1 STATWT=1 IA=6.7086 IB=7.0645 IC=13.675 REF=G3B3
Nu=3359,1558,1350,951,798,692,628,3478,1613,1227,484,402 REF=Nonella Muller
Huber J Mol Spect 112(1),(1985),142 HF298=4.088+/-8 kJ REF=Burcat G3B3
{HF298=-26.0+/-10 kJ REF=Gurvich 1989; HF298=-3. kJ REF= Dorofeeva & Tolmach.
Thermochim. Acta 240,(1994),47-66}. Max Lst Sq Error Cp @ 6000 0.44 %.
N2H2O2 NitrAmide T05/16N 2.H 2.O 2. 0.G 200.000 6000.000 B 62.02816 1
7.59908894E+00 7.37836190E-03-2.63297942E-06 4.23515801E-10-2.53002701E-14 2
-2.60534598E+03-1.41498967E+01 1.66061003E+00 2.07895695E-02-6.92956910E-06 3
-8.63794138E-09 5.86001794E-12-8.51973632E+02 1.71579058E+01 4.91642682E+02 4
13598-46-4
N2H3 Hydrazine Radical STATWT=2 SIGMA=1 IA=0.4194 IB=2.7615 IC=3.1149
NU=3601,3441,3373,1695,1513,1238,1162,740,648 HF298=224.856+/-0.91 REF=ATcT C
{HF298=54.62 kcal HF0=57.19 kcal REF=Burcat G3B3 Calc.: HF298=53.79+/-17.0 kcal
HF0=55.3+/-0.3 kcal REF=Ruscic Berkowitz JCP 95 (1991),4378} Max Lst Sq Error
Cp @ 6000 K 0.40%
N2H3 T 7/11N 2.H 3. 0. 0.G 200.000 6000.000 B 31.03730 1
4.04483566E+00 7.31130186E-03-2.47625799E-06 3.83733021E-10-2.23107573E-14 2
2.53241420E+04 2.88423392E+00 3.42125505E+00 1.34901590E-03 2.23459071E-05 3
-2.99727732E-08 1.20978970E-11 2.58198956E+04 7.83176309E+00 2.70438066E+04 4
37369-93-0
N2H3+ Hydrazine Rad cation SIGMA=1 STATWT=1 IA=0.3996 IB=2.3667 IC=2.7663
+/-1.13 kJ REF=ATcT C 2011 {HF298=960.535+/-1. kJ REF=ATcT A; HF298=967.85
+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.53%.
N2H3+ Hydrazine T 9/11N 2.H 3.E -1. 0.G 298.150 6000.000 B 31.03675 1
2.74694805E+00 8.67643281E-03-3.01394709E-06 4.75499055E-10-2.80062163E-14 2
1.14603742E+05 8.73712431E+00 4.09149423E+00-6.60706000E-03 3.57875663E-05 3
-3.74749964E-08 1.30599225E-11 1.14837143E+05 4.71024744E+00 1.16011647E+05 4
25415-88-7
N2H3- Hydrazine Rad. anion SIGMA=1 STATWT=1 IA=0.4610 IB=3.3708 IC=3.4065
Nu=3092,3066,3056,1677,1429,1173,1077,751,302 REF=Burcat G3B3 HF298=236.8+/-
2.4 kJ REF=ATcT C 2011 {HF298=237.7+/-8 kJ REF=Burcat G3B3} Max Lst Sq
Error Cp @ 6000 K 0.48%.
N2H3- T 2/14N 2.H 3.E 1. 0.G 298.150 6000.000 B 31.03785 1
4.31819349E+00 7.49658842E-03-2.63766465E-06 4.19636775E-10-2.48575542E-14 2
2.66766286E+04 1.33094439E+00 3.16671545E+00 7.58921669E-03 3.22598094E-06 3
-7.49040789E-09 3.08039129E-12 2.71837053E+04 8.12099117E+00 2.84803314E+04 4
302-01-2
N2H4 liquid Hydrazine REF=JANAF HF298=50.38 kJ REF=Gurvich 1989
{HF298=50.77+/-0.17 kJ REF=ATcT C 2011} Max Lst Sq Error H-H0 @ 300 K 0.60%
N2H4(L) Hydrazin J12/65N 2.H 4. 0. 0.L 200.000 800.000 B 32.04524 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.20310475E+01-1.58854987E-02 7.53502039E-05 3
-9.15945394E-08 4.07674892E-11 2.67428635E+03-5.18137624E+01 6.05923187E+03 4
302-01-2
N2H4 HYDRAZINE STATWT=1 SIGMA=1 IAIBIC=7.0E-117 Ir=0.146 ROSYM=2
V(2)=1700. cm-1 NU=3280,3325,1587,1275,1098,780,3314,3350,1628,1275,937.2
HF298= 95.18+/-4.2 KJ REF=Gurvich 1989. {HF0=109.32+/-0.5 kJ REF=Ruscic &
Berkowitz JCP 95 (1991),4378; HF298=95.417+/-0.18 kJ REF=ATcT A} Max Lst Sq
Error Cp @ 6000 K 0.42%.
N2H4 HYDRAZINE L 5/90N 2.H 4. 0. 0.G 200.000 6000.000 B 32.04524 1
4.93957357E+00 8.75017187E-03-2.99399058E-06 4.67278418E-10-2.73068599E-14 2
9.28265548E+03-2.69439772E+00 3.83472149E+00-6.49129555E-04 3.76848463E-05 3
-5.00709182E-08 2.03362064E-11 1.00893925E+04 5.75272030E+00 1.14474575E+04 4
20771-51-1
N2H4+ Hydrazine cation SIGMA=4 STATWT=2 IA=0.5313 IB=2.911 IC=3.4135
Ir=0.146 ROSYM=2 V(3)=2000. cm-1 est as in N2H2 Nu=3651,3633,3526,3509,1722,
1637,1424,1416,1055,582,573,417 REF=Burcat G3B3 HF298=879.85+/-2.36 kJ
REF=ATcT C 2011 {HF298=883.6+/-14.2 kJ REF=ATcT A 2005; HF298=885.45+/-8. kJ
N2H4+ Hydrazine+ T 9/11N 2.H 4.E -1. 0.G 298.150 6000.000 B 32.04469 1
5.04798681E+00 8.32203812E-03-2.76920077E-06 4.23825658E-10-2.44230299E-14 2
1.03704893E+05-3.51749255E+00 2.25889251E+00 1.36919124E-02-1.85454161E-06 3
-6.85379370E-09 3.75775716E-12 1.04567132E+05 1.14020125E+01 1.05821029E+05 4
65391-88-0
N2H4- Hydrazine anion SIGMA=2 STATWT=2 IA=0.7187 IB=3.4817 IC=3.55886
Nu=3156,3008,1848,1472,1403,1395,1341,1193,1106,1078,880,258 REF=Burcat G3B3
N2H4- Hydrazin T06/15N 2.H 4.E 1. 0.G 298.150 6000.000 B 32.04579 1
5.64747901E+00 9.50611736E-03-3.48686106E-06 5.70881121E-10-3.45133590E-14 2
2.02465106E+04-7.30418871E+00 3.50501889E+00-6.06205476E-05 3.79012763E-05 3
-4.63418944E-08 1.71993228E-11 2.16577205E+04 7.69720354E+00 2.29514427E+04 4
6484-52-2
NH4NO3 Amonium Nitrate solid and liquid. HF298=-365.6+/-1.0 kJ Generated and
corrected by McBride from original values by Gurvich et al. Vol 1. 1989.
{HF298=-365.102+/-0.18 kJ REF=ATcT A; HF298=-355. kJ REF=Agrawal High Energy
Materials Wiley-VCH 2010}
NH4NO3(IV) G10/02N 2.H 4.O 3. 0.C 256.200 298.150 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.29547150E+02 1.81866355E+00-8.94421296E-03 3
2.02563499E-05-1.74314429E-08-3.89655352E+04 4.67032673E+02-4.39713224E+04 4
NH4NO3(IV) G10/02N 2.H 4.O 3. 0.C 298.150 305.380 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.86564933E+00 3.64302887E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.73393723E+04-2.61436244E+01-4.39713224E+04 4
NH4NO3(III) G10/02N 2.H 4.O 3. 0.C 305.380 357.250 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.23313821E+00 2.33327039E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.69417938E+04-2.92985169E+01-4.39713224E+04 4
NH4NO3(II) G10/02N 2.H 4.O 3. 0.C 357.250 399.000 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.02320522E+01-1.76799354E-01 0.00000000E+00 3
4.52882972E-07 0.00000000E+00-5.47863351E+04-2.75780621E+02-4.39713224E+04 4
NH4NO3(I) G10/02N 2.H 4.O 3. 0.C 399.000 442.850 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.29532588E+01 1.56353170E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.78370128E+04-5.84851082E+01-4.39713224E+04 4
NH4NO3(L) G10/02N 2.H 4.O 3. 0.L 442.850 900.000 B 80.04344 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.93637388E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.84379330E+04-8.90300528E+01-4.39713224E+04 4
N/A
NH4NO3 Amonium Nitrate gas SIGMA=1 STATWT=1 IA=6.7470 IB=31.5957 IC=38.2156
Ir(NH3)=0.5288 ROSYM=3 V(3)=2870. cm-1 Nu=3465,3349,2410,1772,1628,1498,1302,
1084,947,691,650,406,231,112,3472,1628,1033,785,320,69.4 fundamental vibrations.
HF298=-230.6+/-3. kJ REF=K Irakura JPC A 114,(2010),11651 Results differ by 3.
to 8 kJ for Cp at 100 and 500 K and 10. to 15. kJ for S at 100 and 500 K respec-
tively. Max Lst Sq Error Cp @ 1300 K 0.52%.
NH4NO3 gas T07/12N 2.H 4.O 3. 0.G 200.000 6000.000 B 80.04344 1
1.12739110E+01 1.20722009E-02-4.41053669E-06 7.20175833E-10-4.34580200E-14 2
-3.23559395E+04-2.96634108E+01 4.14852739E+00 2.69825144E-02-9.75933293E-06 3
-6.09907077E-09 4.33965489E-12-3.00745915E+04 8.49838405E+00-2.77346470E+04 4
10024-97-2
N2O NNO STATWT=1 B0=.4190113 NU=1277,589,2224 X11=-3.842 X12=.182
X13=-27.352 X22=-.271 X23=-14.672 X33=-15.155 G22=.366 Y111=-.021
Y112=-.152 Y122=-.030 Y222=-.007 Y113=-.338 Y133=.124 Y123=.390
Y223=.059 Y233=.029 Y333=-.002 W0=29.55 ALFAB1=.001917 ALFAB2=-.000577
ALFAB3=.003481 D0=17.59E-8 HF298= 81.6 KJ REF= Gurvich 1989.
{HF298=82.58+/-0.1 kJ REF=ATcT A}
N2O L 7/88N 2O 1 0 0G 200.000 6000.000 A 44.01288 1
0.48230729E+01 0.26270251E-02-0.95850872E-06 0.16000712E-09-0.97752302E-14 2
0.80734047E+04-0.22017208E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3
0.96819803E-08-0.29307182E-11 0.87417746E+04 0.10757992E+02 0.98141682E+04 4
12269-46-4
N2O+ ION STATWT=2 B0=.411407 NU=1737,461(2),1126 T0=132.4 STATWT=2 T0=28229.
STATWT=2 HF=1333.399+/-0.63 KJ REF=JANAF {HF298=1333.+/-0.1 kJ REF=ATcT C}
N2O+ J12/70N 2O 1E -1 0G 298.150 6000.000 B 44.01233 1
0.55285660E+01 0.19596138E-02-0.75377712E-06 0.12704886E-09-0.78022397E-14 2
0.15842390E+06-0.44187923E+01 0.32869103E+01 0.74022215E-02-0.48666444E-05 3
0.73292750E-09 0.29823434E-12 0.15910253E+06 0.74013737E+01 0.16037012E+06 4
227934-45-4
N2O cyclo O(NN) SIGMA=2 STATWT=1 IA=1.6309 IB=3.3758 IC=5.0067 Nu=1911,
799.5,344 REF=Burcat G3B3 HF298=350.62+/-1.69 kJ REF=ATcT C 2011
{HF298=351.70+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.31%.
N2O cyclo O(NN) T10/11N 2.O 1. 0. 0.G 200.000 6000.000 B 44.01288 1
5.30338667E+00 1.65205210E-03-6.27741084E-07 1.05115848E-10-6.45213413E-15 2
4.03845005E+04-2.02052688E+00 3.41661581E+00 8.60085874E-03-1.21769901E-05 3
9.92350655E-09-3.33762962E-12 4.08582555E+04 7.39863980E+00 4.21696528E+04 4
N/A
N2O+ O(NN)+ cyclo cation SIGMA=2 STATWT=2 IA=1.7579 IB=2.9163 IC=4.6742
N2O+ O(NN)+ cycl T11/11N 2.O 1.E -1. 0.G 298.150 6000.000 B 44.01233 1
5.33554683E+00 1.65668323E-03-6.37905849E-07 1.07733689E-10-6.65138971E-15 2
1.80537425E+05-2.12467310E+00 2.74689461E+00 9.65277081E-03-1.04535501E-05 3
5.91929724E-09-1.41000600E-12 1.81227695E+05 1.10824883E+01 1.82394392E+05 4
350586-31-1
N2O- O(NN)- Cyclo anion SIGMA=2 STATWT=2 IA=2.0170 IB=3.1910 IC=5.2081
Nu=1416.5,814,586 REF=Burcat G3B3 (uncertainty). HF298=93.84+/-2.54 kJ
N2O- O(NN)- cycl T10/11N 2.O 1.E 1. 0.G 298.150 6000.000 C 44.01343 1
5.59139743E+00 1.42679504E-03-5.55079528E-07 9.43596949E-11-5.85139723E-15 2
9.34126250E+03-3.36642832E+00 2.64781275E+00 1.02374979E-02-1.03596841E-05 3
4.81418366E-09-7.88188960E-13 1.01242088E+04 1.16810435E+01 1.12862935E+04 4
227934-46-5
N2O NON SIGMA=2 STATWT=1 IA=1.6317 IB=3.374 IC=5.0056 Nu=1910,800,344
N2O NON HF T 6/12N 2.O 1. 0. 0.G 200.000 6000.000 B 44.01288 1
5.30376726E+00 1.65184749E-03-6.27701638E-07 1.05113377E-10-6.45215531E-15 2
6.32310218E+04-2.02337710E+00 3.41799124E+00 8.58573959E-03-1.21336309E-05 3
9.87658733E-09-3.32011289E-12 6.37050252E+04 7.39343188E+00 6.50164592E+04 4
N/A
N2O+ NON+ cation SIGMA=2 STATWT=2 IA=1.7579 IB=2.9155 IC=4.6734 Nu=1700.5,
776,642 REF=Burcat G3B3 HF298=1450.5+/-2.6 kJ REF=ATcT C 2011 thermal electr
{HF298=1511.+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.32%.
NON+ T12/15N 2.O 1.E -1. 0.G 298.150 6000.000 B 44.01233 1
5.33512971E+00 1.65703808E-03-6.38028696E-07 1.07752954E-10-6.65251721E-15 2
1.72597252E+05-2.12249697E+00 2.74702841E+00 9.65265786E-03-1.04561825E-05 3
5.92364816E-09-1.41191241E-12 1.73287340E+05 1.10816138E+01 1.74454057E+05 4
12274-12-3
NON- anion SIGMA=2 STATWT=2 A0=7.026 B0=0.420 C0=0.397 Nu=1684,1056,646
REF=CCCBDB.NIST.GOV HF298=489.35+/-2.7 Thermal Electron REF=Ruscic ATcT D 2013
{HF298=245.7+/-40. kJ Thermal Electron REF=Tiernan & Wu Adv Mass Specrom 7A
NON- anion T 3/16O 1.N 2.E 1. 0.G 298.150 6000.000 B 44.01343 1
5.12027606E+00 1.87318354E-03-7.21686587E-07 1.21920271E-10-7.52854821E-15 2
5.65504389E+04-1.20731852E+00 3.10695642E+00 5.70891282E-03-9.98519398E-07 3
-3.09071401E-09 1.65952891E-12 5.72079186E+04 9.65700175E+00 5.83738549E+04 4
57932-56-6
N2O2 cis O=N-N=O SIGMA=2 STATWT=1 IA=1.4689 IB=17.9081 IC=19.3770
Nu=1901,1783,769,277,260,77.37 REF=Burcat G3B3 HF298=171.06+/-0.14 kJ
REF=Ruscic ATcT D 2013 {HF298=200.5+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error
Cp @ 1300 K 0.38%.
N2O2 cis T 3/14N 2.O 2. 0. 0.G 200.000 6000.000 B 60.01228 1
7.09484934E+00 2.82379940E-03-1.07165567E-06 1.79295369E-10-1.09985128E-14 2
1.81486408E+04-7.74440614E+00 4.98120685E+00 1.04735125E-02-1.52227889E-05 3
1.41675321E-08-5.38417269E-12 1.87320468E+04 2.96252038E+00 2.05736718E+04 4
10544-73-7
N2O3 O=NNO2 STATWT=1 SIGMA=1 IAIBIC=3562E-117 Ir=1.124 V(2)=490. cm-1
ROSYM=2 NU=1832,1630,1305,773,414,260,160,337 T0=14100. STATWT=1
HF0=91.2 kJ REF= Gurvich 1989. {HF298=86.090+/-0.18 kJ REF=ATcT A;
HF298=86.60+/-1.5 kJ REF=ATcT C 2011 for ONONO CAS# 122413-35-8}
N2O3 L 4/90N 2.O 3. 0. 0.G 200.000 6000.000 B 76.01168 1
9.08583845E+00 3.37756330E-03-1.31583890E-06 2.30762329E-10-1.47151267E-14 2
7.27160146E+03-1.55361904E+01 5.81083964E+00 1.43330962E-02-1.96208597E-05 3
1.73060735E-08-6.46553954E-12 8.19184453E+03 1.20461321E+00 1.04192062E+04 4
10544-73-7
N2O3+ STATWT=2 SIGMA=2 IA=1.6321 IB=41.8543 IC=43.4864 Nu=2285,1764,1231,
675,321.6,186,137.4,103,72.91 REF=Burcat G3B3 for [ONONO]+ HF298=1036.847 +/-
8.99 kJ REF=ATcT A 2005 for undefined structure {HF298=990.23+/-8. kJ for
ONONO+ structure} Max Lst Sq Error Cp @ 1300 K 0.32%
N2O3+ ATcT/AN 2.O 3.E -1. 0.G 298.150 6000.000 C 76.01113 1
9.25815628E+00 3.58625676E-03-1.34956361E-06 2.24572549E-10-1.37255559E-14 2
1.21553684E+05-1.57010434E+01 7.20942869E+00 8.16248467E-03-4.97073757E-06 3
1.63966869E-09-3.35148057E-13 1.22231866E+05-4.70591859E+00 1.24703320E+05 4
122413-35-8
N2O3 Nitrosyl Nitrite ((NO)(NO2))? SIGMA=2 STATWT=1 IA=1.6774 IB=31.0883
IC=32.7657 Nu=1852,1795,1030,727,454,427,246.5,236,136 REF=Burcat G3B3
HF298=86.1+/-1.6 kJ REF=Ruscic ATcT D 2013 {HF298=82.4+/-8 kJ REF=Burcat G3B3}
N2O3 O=N-O-N=O T12/14N 2.O 3. 0. 0.G 200.000 6000.000 C 76.01168 1
9.42742672E+00 3.52078101E-03-1.34765578E-06 2.26741730E-10-1.39630451E-14 2
7.05430951E+03-2.00901284E+01 3.73972202E+00 2.63619348E-02-4.18020737E-05 3
3.56830377E-08-1.21692902E-11 8.37323473E+03 7.80526541E+00 1.03553908E+04 4
122413-35-8
N2O3- O=NON=O- SIGMA=1 STATWT=2 IA=1.7679 IB=32.2778 IC=34.0457 [Ir=2.683
ROSYM=1 V(3)=1200. cm-1]x2 REF=Burcat B3LYP Nu=1740,1687,973,705,699,395,387
REF=Jacox Webbook HF298=-110.16+/-4.31 kJ REF=ATcT C 2011 Max Lst Sq Error
Cp @ 1200 K 0.19%.
N2O3- ONONO- T 9/11N 2.O 3.E 1. 0.G 298.150 6000.000 B 76.01223 1
1.01755814E+01 1.89076587E-03-7.37782071E-07 1.18497726E-10-6.98566653E-15 2
-1.66739068E+04-2.08612575E+01 2.89324483E+00 3.19808640E-02-5.05683173E-05 3
3.86459138E-08-1.15116280E-11-1.51573664E+04 1.43021997E+01-1.32491271E+04 4
224950-18-9
N2O3 Tricyclo N-(O3)-N SIGMA=6 STATWT=1 IA=9.2873 IB=9.2997 IC=11.0276
Nu=1202,962,816,777,774.5,748,746.5,544(2) REF=Burcat B3LYP/6-31G(d)
HF298=593.3+/-2. kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 200 K 0.59%.
N2O3 N-(O3)-N T 1/14N 2.O 3. 0. 0.G 200.000 6000.000 B 76.01168 1
9.99378027E+00 3.09835044E-03-1.21786082E-06 2.08390782E-10-1.29803977E-14 2
6.75772461E+04-2.84192043E+01-2.17832102E-01 3.26918714E-02-2.67902760E-05 3
1.76927542E-09 4.61664158E-12 7.02000909E+04 2.36351012E+01 7.13571816E+04 4
10544-72-6
N2O4 O2NNO2 STATWT=1 SIGMA=4 IAIBIC=10500.E-117 Ir=3.22 ROSYM=2
V(2)=1600.cm-1 ROT LEVELS=187 NU=1373,812,260,751,1710,480,430,675,1758,270,
1264 HF298=10.785+/-0.17 kJ REF=ATcT A {HF0=20.4 kJ HF298=11.111 kJ
REF= Gurvich 1989}. Max Lst Sq Error Cp @ 1300 K 0.39%.
N2O4 ATcT AN 2.O 4. 0. 0.G 200.000 6000.000 B 92.01108 1
1.15752932E+01 4.01615532E-03-1.57178022E-06 2.68273657E-10-1.66921538E-14 2
-2.96111235E+03-3.19488625E+01 3.02002271E+00 2.95904359E-02-3.01342572E-05 3
1.42360526E-08-2.44100411E-12-6.79238803E+02 1.18059620E+01 1.29712996E+03 4
15969-55-8
N2O4 ONONO2 SIGMA=1 STATWT=1 A0=0.216 B0=0.121 C0=0.074 Nu=1757,1712,
1383,1261,807,755,657,480,425,265(2) REF=Webbook, vib-Jacox HF298=51.78+/-2.1
kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1200 K 0.52%
N2O4 T 9/11N 2.O 4. 0. 0.G 200.000 6000.000 B 92.01108 1
1.16087956E+01 4.35184794E-03-1.77836774E-06 3.10967025E-10-1.96385003E-14 2
1.86449781E+03-3.12108726E+01 2.97565571E+00 2.97669896E-02-3.21501150E-05 3
1.89019097E-08-5.02083573E-12 4.26648639E+03 1.32487955E+01 6.22766705E+03 4
10102-03-1
N2O5 O2N-O-NO2 STATWT=1 SIGMA=2 IAIBIC=29700.E-117 Ir=4.8 V(2)=660. cm-1
ROSYM=2 ROT. LEVELS=187 (TWO EQUIVALENT ROTORS) NU= 1728,353(2),1338,1247,860,
743(2),85,645,614,577,1728,353 REF=Gurvich 89 HF298=15.437+/-0.74 kJ REF=ATcT A
{HF298=14.756+/-0.34 kJ REF=ATcT C 2011; HF298= 13.3 KJ REF= Gurvich 1989.}
Max Lst sq Error Cp @ 1300 K 0.41%.
N2O5 ATcT AN 2.O 5. 0. 0.G 200.000 6000.000 B 108.01048 1
1.31108043E+01 4.87436380E-03-1.87548689E-06 3.16374735E-10-1.95927279E-14 2
-2.85932484E+03-3.46877475E+01 3.68767456E+00 3.92120802E-02-5.53770082E-05 3
4.20097925E-08-1.31260758E-11-5.73270648E+02 1.21967861E+01 1.85663376E+03 4
12596-60-0
N3 AZIDE SIGMA=2 STATWT=2 B0=.43113 NU=1400,737(2),2150 T0=71.9 STATWT=2
REF=Gurvich 1989 HF298=449.924+/-0.71 kJ REF=ATcT C 2011 {HF298=453.54+/-3.5 kJ
HF0=456.97 kJ REF=ATcT A; HF298=436.0+/-15. KJ REF=Gurvich 1989.} Max Lst Sq
Error Cp @ 1300 K 0.44%.
N3 T 7/11N 3. 0. 0. 0.G 200.000 6000.000 B 42.02022 1
4.64110774E+00 2.76960647E-03-1.04917579E-06 1.75340743E-10-1.07482727E-14 2
5.23730860E+04-9.40233115E-01 2.86063087E+00 4.24883043E-03 5.14574004E-06 3
-1.01478684E-08 4.41879795E-12 5.30438720E+04 9.11586663E+00 5.41131107E+04 4
12185-03-4
N3+ Azide Cation SIGMA=1 STATWT=1 B0=0.4262442 Nu=1550.5,1365.5,517.4,294
HF298=1523.1+/-1.1 kJ REF=ATcT C 2011 {HF298=1526.927+/-3.64 kJ REF=ATcT A
2005; HF298=1658.245+/-8 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 1300 K
0.37%
N3+ T 7/11N 3.E -1. 0. 0.G 298.150 6000.000 B 42.01967 1
5.48199577E+00 2.01665176E-03-7.78258436E-07 1.31617313E-10-8.13320494E-15 2
1.81240003E+05-6.06985591E+00 3.67011652E+00 4.59806506E-03 1.39108363E-06 3
-5.02694961E-09 2.21155760E-12 1.81883765E+05 3.94467784E+00 1.83185780E+05 4
14343-69-2
N3- Azide Anion SIGMA=1 STATWT=1 B0=0.4248822 Nu=2161,1365,671.46(2)
HF298=184.38+/-1. kJ REF=ATcT C 2011 {HF298=187.61+/-3.63 kJ REF=ATcT A 2005;
HF298=183.477+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.45%
N3- T 7/11N 3.E 1. 0. 0.G 298.150 6000.000 B 42.02077 1
4.73550286E+00 2.67431169E-03-1.01221572E-06 1.69074578E-10-1.03605229E-14 2
2.04280987E+04-2.69430895E+00 2.24780799E+00 9.62809932E-03-8.68930659E-06 3
4.35991076E-09-9.90198590E-13 2.11461886E+04 1.02228504E+01 2.21756904E+04 4
7782-79-8
N3H SIGMA=1 STATWT=1 A0=20.380639 B0=.4014156 C0=.3929878 NU=3340,2140,
1264,1150.5,534,607 DJ=1.64E-7 DJK=2.63E-5 DK=7.67E-3 REF=Gurvich 89
HF298=291.826+/-0.56 kJ REF=ATcT C 2011 {HF298=294.0+/-4. KJ REF= Gurvich 1989}.
HF298(s)=261.59+/-0.77 kJ REF=ATcT A Max Lst Sq Error Cp @ 6000 K 0.38%.
N3H T 8/11N 3.H 1. 0. 0.G 200.000 6000.000 B 43.02816 1
5.14700198E+00 4.30561405E-03-1.52704650E-06 2.46295940E-10-1.47144292E-14 2
3.31669284E+04-2.25528569E+00 2.88510835E+00 9.44343949E-03-3.87921021E-06 3
-1.89401832E-09 1.60183173E-12 3.38557332E+04 9.71687992E+00 3.50984003E+04 4
58852-14-5
N3H+ Azidic Acid Cation SIGMA=1 STATWT=2 IA=0.1452 IB=7.1347 IC=7.2799
Nu=3285,2058,1253,974,463,432 HF298=1334.177+/-0.957 kJ REF=ATcT A 2005
{HF298=1337.75+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 0.36%.
N3H+ T10/09N 3.H 1.E -1. 0.G 298.150 6000.000 B 43.02761 1
5.48240066E+00 3.98306584E-03-1.42299366E-06 2.28910184E-10-1.36707246E-14 2
1.58474021E+05-2.94894344E+00 2.96333250E+00 1.21712494E-02-1.24251462E-05 3
7.52351680E-09-1.97524022E-12 1.59135044E+05 9.82391246E+00 1.60463695E+05 4
203264-98-6
N3H- Hydrazoic acid radical anion SIGMA=1 STATWT=2 IA=0.542 IB=6.8166
IC=7.3586 Nu=3213,1683,1404,1026,706,580 REF=Burcat G3B3 HF298=304.8+/-2.5 kJ
REF=Ruscic ATcT D 2013 thermal elecron {HF298=300.7+/-8 kJ REF=Burcat G3B3}
N3H- Azidic ac T 6/15N 3.H 1.E 1. 0.G 298.150 6000.000 B 43.02871 1
5.35182956E+00 4.20103047E-03-1.52602056E-06 2.48289357E-10-1.49475812E-14 2
3.46056959E+04-2.26833549E+00 2.41350974E+00 1.10976712E-02-5.80596370E-06 3
-5.47684229E-10 1.10264822E-12 3.54978173E+04 1.32581151E+01 3.66588049E+04 4
114045-20-4
HN3O4 Dinitramin HN(NO2)2 SIGMA=2 STATWT=1 IA=13.4731 IB=40.9517
IC=52.9082 [Ir(NO2)=3.22 ROSYM=2 V(3)=1600. cm-1]x2 Nu=3537,1773,1744,1391,
1372,1310,1051.5,853.5,841.5,794,740,716,656,423,402,239 HF298=26.169+/-2. kcal
REF=Burcat G3B3 {HF298=19. kcal REF=Politzer, Seminario, Concha J Mol Struct
(THEOCEM) 427,(1998),123} Max Lst Sq Error Cp @ 200 & 6000 K 0.34%
HN3O4 HN(NO2)2 T 3/13N 3.O 4.H 1. 0.G 200.000 6000.000 B 107.02576 1
1.40915474E+01 6.67859014E-03-2.54948809E-06 4.20455024E-10-2.54161104E-14 2
7.73444686E+03-4.44298370E+01 2.59966322E+00 3.23887035E-02-7.78882150E-06 3
-2.25246926E-08 1.39408358E-11 1.10607554E+04 1.60196596E+01 1.31686769E+04 4
147363-92-6
N4 chain N=N-N=N SIGMA=2 STATWT=1 IA=1.3970 IB=39.9081 IC=41.3049
Nu=2458(2),61.2,25.4,24,11.5 REF=Burcat G3B3 HF298=686.6+/-7.6 kJ
REF=Glukhovtsev Laiter JPC 100(5),(1996),1569 G2 Max Lst Sq Cp @ 6000 K 0.24%
N4 chain T12/14N 4. 0. 0. 0.G 200.000 6000.000 C 56.02696 1
6.80230706E+00 2.81877130E-03-1.00354168E-06 1.60788080E-10-9.56686839E-15 2
8.04884148E+04 3.80121010E+00 7.92834772E+00 7.04489970E-04-3.44524995E-06 3
7.07976840E-09-3.49859825E-12 8.02014788E+04-2.07613668E+00 8.25785284E+04 4
42851-09-2
N4 cyclo (N=N)2 SIGMA=8 STATWT=1 IA=2.8419 IB=IC=64.17 Nu=2458(2),23(2),
17.23,8.11 REF=Burcat G3B3 HF298=763.55+/-2.3 kJ REF=Ruscic ATcT C 2011
{HF298=746.5+/-7.6 kJ REF=Glukhovtsev Laiter JPC 100(5),(1996),1569} Max Lst
Sq Error Cp @ 6000. K 0.24%
N4 cyclo T12/14N 4. 0. 0. 0.G 200.000 6000.000 F 56.02696 1
6.80513331E+00 2.81576221E-03-1.00233607E-06 1.60579172E-10-9.55374263E-15 2
8.97430984E+04 6.35511851E+00 7.98733915E+00 3.57879133E-04-2.65837949E-06 3
6.29744319E-09-3.21469711E-12 8.94486613E+04 2.30299142E-01 9.18334334E+04 4
12596-63-3
N4 Terahedral SIGMA=12 STATWT=1 IA=AB=IC=4.90485 Nu=1372,82(3),765(2)
REF=Elke Goos G3B3 HF0=183.09+/-0.5 kcal REF=average of 6 ab initio calc by
Ruscic. {HF0=182.22+/-0.5 kcal REF=Lee & Martin Chem Phys Letters 357,(2002),
319; HF298=757.40+/-1.62 kJ REF=ATcT C 2011; HF0=184.2+/-2. kcal
REF=Elke Goos G3B3; HF298=732.5+/-8. kJ REF=Glukhovtsev Laiter JPC 100(5),
N4 tetrahedral T 1/11N 4. 0. 0. 0.G 200.000 6000.000 B 56.02696 1
7.15691220E+00 2.89928446E-03-1.13238242E-06 1.92969207E-10-1.19859634E-14 2
8.85495471E+04-1.48667043E+01 2.77366606E+00 4.12793650E-03 2.67193178E-05 3
-4.36895566E-08 1.91734338E-11 9.01681146E+04 1.00883389E+01 9.13373341E+04 4
12185-04-5 ?
N4+ cation cyclo (N=N)2+ SIGMA=8 STATWT=2 IA=3.3875 IB=6.1496 IC=9.5370
Nu=1860,1563,814.5,618,365,321 HF298=1804.777+/-8 kJ REF=Burcat G3B3 calc
N4+ cyclo HF2 T 1/11N 4.E -1. 0. 0.G 298.150 6000.000 F 56.02641 1
7.05285816E+00 2.91094469E-03-1.11573999E-06 1.87883944E-10-1.15769013E-14 2
2.14540545E+05-1.12429353E+01 3.32596515E+00 1.43909181E-02-1.56797253E-05 3
9.52287848E-09-2.53566648E-12 2.15553183E+05 7.82290640E+00 2.17063543E+05 4
N/A
N4- anion tetrahedral SIGMA=12 STATWT=2 IA=3.9679 IB=6.2447 IC=6.9277
Nu=1286,913,805,744,723,279 HF298=752.592+/-8 kJ REF=Burcat G3B3 calc Max Lst
Sq Error Cp @ 1300 K 0.34%
N4- tetrahedral T 1/11N 4.E 1. 0. 0.G 298.150 6000.000 B 56.02751 1
7.86138242E+00 2.19180621E-03-8.58586214E-07 1.46591497E-10-9.11717849E-15 2
8.76664271E+04-1.67097760E+01 1.07361829E+00 2.52640268E-02-3.14210740E-05 3
1.88472066E-08-4.43170099E-12 8.93149398E+04 1.72595684E+01 9.05154964E+04 4
12164-94-2
N4H4 NH4N3 HF298 cr =114.14+/-0.94 kJ HF298(g)=179,7 kJ?? REF=Finch,Gardner,
Head,Xiaoping J. Chem Therm. 22,(1990),301-5. Note! Probably does not exist in
gas phase but dissociate to NH3 + HN3
140456-78-6
N4H4O4 Amonium Dinitramide Solid NH4N(NO2)2 HF298(solid)=-149.8 kJ REF=Meyer,
Kohler Homburg "Explosives" Wiley-VCH 2007 {HF298(solid)=-148. kJ REF=Ostmark
et al J Energ.Materials 18,(2000),123-128. Dissociates in gas Phase to NH3 +
HN(NO2)2.
7440-23-5
Na REFERENCE ELEMENT REF=CODATA 1989 Transition to liquid at 371.01 K.
Na(cr) CODA89NA 1. 0. 0. 0.C 200.000 371.010 B 22.98977 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.23954242E+00 2.00562189E-02-7.36418252E-05 3
1.02712149E-07 0.00000000E+00-8.13320916E+02-4.50651391E+00 0.00000000E+00 4
Na(L) CODA89NA 1. 0. 0. 0.C 371.010 2300.000 B 22.98977 1
4.59858543E+00-2.42459406E-03 1.32453794E-06-4.12375317E-11 6.40167081E-15 2
-9.98535534E+02-1.86257127E+01 4.32382419E+00-1.41145451E-03-1.31068846E-07 3
9.17457679E-10-2.35065070E-13-9.36522263E+02-1.72722638E+01 0.00000000E+00 4
7440-23-5
Na HF298=107.5 kJ REF=Sanford Gordon 1999
Na(g) L 4/93NA 1. 0. 0. 0.G 200.000 6000.000 22.98977 1
2.39858879E+00 2.15466997E-04-1.49077568E-07 3.66821795E-11-1.66036037E-15 2
1.21943069E+04 4.79181120E+00 2.50000005E+00-4.98492323E-10 1.76034086E-12 3
-2.54461602E-15 1.27603872E-18 1.21597752E+04 4.24402773E+00 1.29051502E+04 4
17341-25-2
Na+ HF298=609.34 kJ REF=JANAF 1983 {HF0=603.6 kJ REF=Gurvich 1982(RUS)}
Na+ J12/83NA 1.E -1. 0. 0.G 298.150 6000.000 B 22.98922 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
7.25413250E+04 3.55084504E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 7.25413250E+04 3.55084504E+00 7.32867000E+04 4
7647-14-5
NaCl(cr,liq) Data calculated by B. McBride from JANAF 64 and Gurvich 82
HF298=-411.26+/-0.12 kJ Max Lst Sq Error Cp @ 500 K ***3.8%***. Atention!
The solid polynomial represents only the 200-500 K interval. For the 500-1074 K
temperatures use only the NASA 9 term polynomials. See NASA database.
NaCL(cr) tpis82NA 1.CL 1. 0. 0.C 200.000 500.000 B 58.44247 1
0.0 E+00 0.0 E 00 0.0 E 00 0.0 E 00 0.0 E 00 2
0.0 E+00 0.0 E+00 1.69458981E+02-2.14572680E+00 1.00132155E-02 3
-1.98432317E-05 1.41951615E-08-6.05668579E+04-6.14874552E+02-4.94629269E+04 4
NaCL(L) tpis82NA 1.CL 1. 0. 0.C 1074.000 6000.000 B 58.44247 1
8.16644637E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-5.28008590E+04-3.95372021E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.94629269E+04 4
7647-14-5
NaCl gas Sodium Chloride Data Calculated by B.McBride from Gurvich's tables 82.
HF298=-181.545+/-0.2 kJ {HF298=-181.42 kJ REF=JANAF 64} Max Lst Sq Error Cp @
400 K 0.18%.
NaCL tpis82NA 1.CL 1. 0. 0.G 200.000 6000.000 B 58.44247 1
4.34082628E+00 3.32001602E-04-1.42689863E-07 4.15907635E-11-3.60989483E-15 2
-2.31534857E+04 2.78212001E+00 3.16356396E+00 7.22111172E-03-1.52784868E-05 3
1.46432564E-08-5.18132638E-12-2.29903859E+04 8.02035564E+00-2.18347063E+04 4
1310-73-2
NaOH Calculated from JANAF 1970 Tables. HF298(cr)=-425.931+/-12.7 kJ Max Lst
Sq Error Cp @ 400 K 0.16% HF298(l)=-416.878+/-12.7 kJ
NaOH cr Sodium T11/15NA 1.O 1.H 1. 0.G 200.000 572.000 C 39.99711 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-8.65575570E+00 1.50742355E-01-5.40851908E-04 3
8.56273169E-07-4.72029255E-10-5.20377081E+04 2.95309007E+01-5.12274325E+04 4
NaOH cr Sodium T11/15NA 1.O 1.H 1. 0.G 572.000 596.000 C 39.99711 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.03449652E+01 2.03611915E-06 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-5.39839870E+04-5.10627474E+01-5.12274325E+04 4
NaOH liq Sodium T11/15NA 1.O 1.H 1. 0.G 596.000 2000.000 C 39.99711 1
4.80818771E+02-1.26139188E+00 1.24162943E-03-5.34372284E-07 8.50011080E-11 2
-1.94571704E+05-2.49676361E+03 7.76885625E+02-5.50301851E+00 1.34754504E-02 3
-1.37402284E-05 5.00259606E-09-1.29820522E+05-3.24465153E+03-5.01386131E+04 4
1310-73-2
NaOH gas Sodium Hydroxide SIGMA=1 STATWT=1 IAIBIC=88.915 Nu=3793,612,218
REF=CCCBDB.NIST.gov Sept 2015 HF298=-191.0+/-8 kJ REF=Gurvich et al JPCRD 25,
(1996),1211 {HF298=-197.9+/-12.7 kJ REF=JANAF 1970} Max Lst Sq Error Cp @
1200 K 0.08%.
NaOH gas Sodium T11/15NA 1.O 1.H 1. 0.G 200.000 6000.000 B 39.99711 1
5.14444875E+00 1.19970550E-03-3.28632729E-07 4.22205212E-11-2.08331075E-15 2
-2.45275029E+04 1.00461473E+00 3.57002257E+00 1.10022673E-02-2.11960525E-05 3
1.89651155E-08-6.28569414E-12-2.43725527E+04 7.77478465E+00-2.29718889E+04 4
54251-00-2
NaOH+ Sodium Hydroxide cation SIGMA=1 STATWT=4 B0=0.396362 Nu=400,300(2),
3600 T0=28400. STATWT=2 HF298=683.862 kJ REF=B.McBride Max Lst Sq Error
Cp @ 1200 K 0.07%.
NaOH+ cation g 2/01NA 1.O 1.H 1.E -1.G 298.150 6000.000 B 39.99656 1
5.63998072E+00 1.27807781E-03-3.72215757E-07 5.06199559E-11-2.60840589E-15 2
8.05441044E+04-3.26454525E+00 3.87065552E+00 1.22023327E-02-2.33638428E-05 3
2.05713920E-08-6.68668299E-12 8.07217998E+04 4.35984025E+00 8.22492692E+04 4
7631-99-4
NaNO3(s,liq) Calculated from NASA and IVTHANTERMO tables Gurvich 1982.
HF298(S)=-467.7+/-0.5 kJ Max Lst Sq Error Cp @ 350 K 0.67%.
NaNO3(a) tpis82NA 1.N 1.O 3. 0.C 200.000 500.000 B 84.99471 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.00758616E+01-5.71576527E-01 2.81501877E-03 3
-5.77983149E-06 4.36348886E-09-6.12837883E+04-1.83573280E+02-5.62510599E+04 4
NaNO3(b) tpis82NA 1.N 1.O 3. 0.C 500.000 549.000 B 84.99471 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.68073524E+01-1.75327229E-01 3.16550224E-04 3
0.00000000E+00 0.00000000E+00-5.81159015E+04-9.74314934E+01-5.62510599E+04 4
NaNO3(c) tpis82NA 1.N 1.O 3. 0.C 549.000 579.600 B 84.99471 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.68380338E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.16048813E+04-8.30944215E+01-5.62510599E+04 4
NaNO3(L) tpis82NA 1.N 1.O 3. 0.L 579.600 6000.000 B 84.99471 1
1.69583054E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-5.98645021E+04-8.07366343E+01 1.69583054E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-5.98645021E+04-8.07366343E+01-5.62510599E+04 4
7631-99-4
NaNO3 Sodium Nitrate SIGMA=2 STATWT=1 IAIBIC=5000. Nu=1484,1283,1023,825,
730(2),300,200,75 HF298=-285.529+/-5. kJ REF=Gurvich 1982 Max Lst Sq Error Cp
@ 1300 K 0.33%.
NaNO3 tpis82NA 1.N 1.O 3. 0.G 200.000 6000.000 B 84.99471 1
9.82126547E+00 3.22572362E-03-1.25631438E-06 2.13712335E-10-1.32588385E-14 2
-3.79292453E+04-2.19922837E+01 4.07679620E+00 1.48647304E-02-6.24994154E-07 3
-1.42314583E-08 7.90605406E-12-3.61872894E+04 8.56966597E+00-3.43410148E+04 4
12034-12-7
NaO2 Sodium Superoxide HF298=-261. kJ REF=Gurvich Vol 4 (Russ) 1982 Fusion to
liquid at 825 K Enthalpy of fusion 20.5+/-4 kJ
NaO2(cr) g10/99NA 1.O 2. 0. 0.C 223.300 825.000 B 54.98857 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.54127423E+00 3.80335101E-03 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-3.38083831E+04-3.01616219E+01-3.13909058E+04 4
NaO2(L) g10/99NA 1.O 2. 0. 0.L 825.000 6000.000 B 54.98857 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.37493475E+04-5.41597781E+01 1.20271670E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-3.37493475E+04-5.41597781E+01-3.13909058E+04 4
497-19-8
Na2CO3 (s,liq) Natrium Carbonate Calculated from NASA and IVTANTHERMO tables
HF298(s)=-1129.19+/-0.26 kJ REF=Gurvich 1982 {HF298(s)=-1230.77 kJ REF=JANAF
66 HF298(liq)=-1108.51 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 400 K
Na2CO3(s) T 6/14NA 2.C 1.O 3. 0.S 298.150 623.000 B 105.98844 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.70325910E+00 1.95062593E-02-2.12602983E-07 3
2.80615188E-10-1.36685437E-13-1.38971894E+05-3.34619391E+01-1.35809567E+05 4
Na2CO3(s) T 6/14NA 2.C 1.O 3. 0.S 623.000 752.000 B 105.98844 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 7.70691408E+00 1.94499027E-02-9.77288710E-09 3
0.00000000E+00 0.00000000E+00-1.38875363E+05-3.33177970E+01-1.35809567E+05 4
Na2CO3(s) T 6/14NA 2.C 1.O 3. 0.S 752.000 1131.000 B 105.98844 1
4.44365331E+00 1.64278569E-02 1.19808192E-08 0.00000000E+00 0.00000000E+00 2
-1.35317517E+05-9.10391423E+00 4.45497232E+00 1.63703094E-02 9.23808204E-08 3
-3.41715615E-11 0.00000000E+00-1.35318320E+05-9.15336523E+00-1.35809567E+05 4
Na2CO3(liq) T 6/14NA 2.C 1.O 3. 0.S 1131.000 3000.000 B 105.98844 1
2.34538972E+01-1.94735582E-06 1.46192756E-09-4.69200918E-13 5.47472859E-17 2
-1.42937070E+05-1.21195642E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.35809567E+05 4
1313-59-3
Na2O DiSodium Oxide From Gurvich's data HF298=-414.57 kJ REF=Gurvich 1982
{HF298=-417.98+/-4.2 kJ REF=JANAF 68} HFtransition1023=1.3+/-0.3 kJ
HFtransition1243=9.0+/-0.9 kJ HFmelting1405=36.0+/-4.0 kJ REF=Gurvich 1982.
Na2O(c) tpis82NA 2.O 1. 0. 0.S 200.000 1023.000 B 61.97894 1
6.63342399E+00 4.38693794E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-5.17901724E+04-2.96037620E+01 2.13670153E+00 3.91995544E-02-8.50796105E-05 3
8.70574354E-08-3.22937189E-11-5.16455031E+04-1.17600303E+01-4.98610261E+04 4
Na2O(b) tpis82NA 2.O 1. 0. 0.S 1023.000 1243.000 B 61.97894 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-5.48589789E+04-6.23537805E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04 4
Na2O(a) tpis82NA 2.O 1. 0. 0.S 1243.000 1405.000 B 61.97894 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-5.37765339E+04-6.14829479E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04 4
Na2O(L) tpis82NA 2.O 1. 0. 0.L 1405.000 6000.000 B 61.97894 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-4.94467538E+04-5.84012538E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.98610261E+04 4
1313-59-3
Na2O DiSodium Oxide (gas) SIGMA=2 STATWT=1 IB=29. Nu=600,320,60(2)
HF298=-16.56 kJ HF0=-13.71 kJ REF=Gurvich Vol 4 1982(Rus). Max Lst Sq Error
Cp @ 1200 K 0.095%
Na2O tpis82NA 2.O 1. 0. 0.G 200.000 6000.000 B 61.97894 1
7.22445198E+00 2.89517146E-04-1.15117270E-07 1.98465646E-11-1.24263508E-15 2
-4.22757052E+03-8.78254668E+00 4.47778382E+00 1.41517070E-02-2.77158315E-05 3
2.49680245E-08-8.46422797E-12-3.75620660E+03 3.92861915E+00-1.99167852E+03 4
1313-60-6
NA2O2 Solid From Gurvich's tables 1982 Russian Vol 4 HF298=-512.+/-5. kJ
REF=Gurvich 82 {HF298=-513.21+/-5. kJ REF=JANAF 68} Max Lst Sq Error Cp @
700 K 0.13%
Na2O2(b) tpis82NA 2.O 2. 0. 0.S 200.000 785.000 B 77.97834 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.13757272E+00 6.23417775E-02-1.42896486E-04 3
1.60594607E-07-6.76659214E-11-6.37120988E+04-8.60430890E+00-6.15790949E+04 4
Na2O2(a) tpis82NA 2.O 2. 0. 0.S 785.000 948.000 B 77.97834 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.35906987E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.54646238E+04-6.64101735E+01-6.15790949E+04 4
Na2O2(L) tpis82NA 2.O 2. 0. 0.L 948.000 6000.000 B 77.97834 1
1.61164037E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-6.58143738E+04-8.15654809E+01 1.61164037E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.58143738E+04-8.15654809E+01-6.15790949E+04 4
1313-60-6
Na2O2 Gas SIGMA=4 STATWT=1 IAIBIC=2300. Nu=850,524,450,350,254,80
HF0=-117.9+/-30 kJ HF298=-123.93+/-5. kJ REF=Gurvich 82 Max Lst Sq Error Cp
@ 200 K 0.18%; @ 1200 K 0.17%.
Na2O2 tpis82NA 2.O 2. 0. 0.G 200.000 6000.000 B 77.97834 1
9.21957197E+00 8.15028187E-04-3.22899643E-07 5.55379639E-11-3.47171888E-15 2
-1.78763564E+04-1.83857287E+01 3.05970354E+00 3.03186611E-02-5.67612449E-05 3
4.96461240E-08-1.64994770E-11-1.67539681E+04 1.04744807E+01-1.49053095E+04 4
7440-01-9
Ne HF298= 0.0 KJ REF=McBride, Heimel, Ehlers & Gordon "Thermodynamic Proper-
ties to 6000 K..." NASA SP-3001 1963. Max Lst Sq Error 0.0%
Ne g 5/97NE 1. 0. 0. 0.G 200.000 6000.000 B 20.17970 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.45375000E+02 3.35532272E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 3.35532272E+00 0.00000000E+00 4
14782-23-1
Ne+ HF298=2086.966 kJ HF0=2080.662 kJ REF=C.E. Moore U.S. Nat. Bur. Stand.
NSRDS-NBS 34 1970 {HF298=2086.966+/-0.00132 kJ REF=ATcT A} Max Lst Sq Error
Cp @ 1300 K 0.14%.
Ne+ g 3/97NE 1.E -1. 0. 0.G 298.150 6000.000 A 20.17915 1
2.89659836E+00-3.51984734E-04 1.26030599E-07-2.02696042E-11 1.20889482E-15 2
2.50144008E+05 2.60525287E+00 1.94150245E+00 4.40493934E-03-8.59235286E-06 3
7.02349108E-09-2.12599650E-12 2.50291271E+05 6.98897045E+00 2.51002879E+05 4
105416-18-0
NeH Neon Hydride Radical SIGMA=1 STATWT=2 Be=2.28038 We=185.6 HF298=50.840
+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 400 K 0.08%
NeH Radical T11/15NE 1.H 1. 0. 0.G 200.000 6000.000 E 21.18764 1
4.47472529E+00 7.63051836E-04-1.07622154E-08 1.86406763E-12-1.17086513E-16 2
2.42106800E+04-4.97610270E-01 4.00790449E+00 3.56597294E-03-6.34233198E-06 3
6.25482328E-09-2.25760684E-12 2.42748216E+04 1.56999004E+00 2.55835353E+04 4
64277-14-1
NeH+ NeonHydrogen cation SIGMA=1 STATWT=1 We=2712.6 WeXe=111. Be=17.88
ALPHAE=1.08 De=2.704 REF=Wong et al JCP 77(2),(1982),693 HF298=319.884+/-2.
kcal REF=Burcat G3B3 thermal Electron Max Lst Sq Error Cp @ 6000 K 0.23%.
NeH+ T11/15NE 1.H 1.E -1. 0.G 298.150 6000.000 C 21.18709 1
2.83764373E+00 1.40427866E-03-4.85070437E-07 7.60541553E-11-4.45402197E-15 2
1.60114771E+05 4.70591418E+00 3.55590662E+00-2.35783548E-04-2.57449112E-07 3
1.70062480E-09-9.34846677E-13 1.59920601E+05 9.61656098E-01 1.60970960E+05 4
7440-02-0
Ni REFERENCE ELEMENT Condensed Phase HF298(S)=0.0 kJ REF=JANAF 76 Max Lst Sq
Error not calculated The JANAF data corrected by B. McBride
Ni(cr) J12/76NI 1. 0. 0. 0.S 200.000 631.000 B 58.69340 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.92097614E+00-2.34184719E-02 1.34230145E-04 3
-2.75971639E-07 1.98530861E-10-8.62387206E+02-1.56856186E+01 0.00000000E+00 4
Ni(cr) J12/76NI 1. 0. 0. 0.C 631.000 1728.000 58.69340 1
9.58208572E+00-1.78945122E-02 1.97185112E-05-9.11957952E-09 1.58728609E-12 2
-2.61782185E+03-4.74612393E+01 4.85484877E+02-2.30395380E+00 4.10622634E-03 3
-3.23350101E-06 9.49617381E-10-8.11709085E+04-2.25428960E+03 0.00000000E+00 4
Ni(L) j12/76NI 1. 0. 0. 0.L 1728.000 6000.000 B 58.69340 1
4.67989094E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.14677786E+02-2.33343262E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-02-0
Ni Nickel Atomic vibrations Litzen et al Physica Scripta 47(1993),628
HF298=428.078+/-2.09 kJ REF=Hultgren ? 1973, p354. Max Lst Sq Error Cp @
400 K 0.29%.
Ni g 8/97NI 1. 0. 0. 0.G 200.000 6000.000 B 58.69340 1
3.26364752E+00-3.07959067E-04 3.17844397E-08 3.20016813E-12-1.59348857E-16 2
5.06819143E+04 3.20616552E+00 3.17256294E+00-3.68116242E-03 1.18225380E-05 3
-1.34698808E-08 5.14645597E-12 5.08682965E+04 4.51755523E+00 5.17308422E+04 4
14903-34-5
Ni+ cation Atomic Energy Levels: Sugar & Corliss JPCRD 14,(1985),Supplement 2.
HF298=1172.6 kJ REF=B.McBride Estim ((H0)Ni+ = (H0)Ni - (H0)e- + (IP)Ni
= 423291.6 + 6197.4 + 61600.*1.438769*8.31451 = 1166.3888 kJ
736899.8 ) {HF298=199.7 kJ REF=JANAF 84} Max Lst
Sq Error Cp @ 1200 K 0.93%.
Ni+ g 8/97NI 1.E -1. 0. 0.G 298.150 6000.000 A 58.69285 1
3.76943522E+00-1.79085038E-03 1.00802841E-06-1.86372719E-10 1.13686345E-14 2
1.39771524E+05-4.46975601E-01 2.69406238E+00-2.20858730E-03 7.75330192E-06 3
-8.46349279E-09 3.03632496E-12 1.40271629E+05 6.02933797E+00 1.41029907E+05 4
33383-01-6
Ni- anion Atomic levels from Hotop & Lineberger JPCRD 14,(1985),742
HF298=311.76 kJ REF=B. McBride estimate(EA = 1.156 ev * 96.485308 = 111.5370 kJ
H0(Ni-) = H0(Ni) + H0(e-) - EA = 423.2916 -6.1974 - 111.5370 = 305.5572 kJ)
{HF298=318.1+/-2.1 kJ REF=Scheer & Brodie Phys Rev A 58,(1998),2051} Max Lst
Sq Error Cp @ 1200 K 0.30%.
Ni- g 9/97NI 1.E 1. 0. 0.G 298.150 6000.000 B 58.69395 1
2.99170822E+00-2.05409983E-04 2.02487779E-08 2.50541700E-12-3.90759179E-16 2
3.65109309E+04 3.78136419E+00 2.65989545E+00-1.99967057E-03 7.42063216E-06 3
-8.27105189E-09 2.99885653E-12 3.67416194E+04 6.17555513E+00 3.74964198E+04 4
1313-99-1
NiO Nickel Oxide Data from Barin Database 1989 HF298(S)=-239.7+/-0.5 kJ
originate from Boyle et al JACS 76,(1954),3835
NiO(cr)A T 8/13NI 1.O 1. 0. 0.C 298.150 525.000 C 74.69280 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.57324752E+01 1.79860646E-01-5.57051845E-04 3
7.23393852E-07-2.80704261E-10-2.85082121E+04 5.95039043E+01-2.88291192E+04 4
NiO(cr)B T 8/13NI 1.O 1. 0. 0.C 525.000 565.000 C 74.69280 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-4.05614678E+00 2.02539491E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-2.80117423E+04 2.29564525E+01-2.88291192E+04 4
NiO(cr)C T 8/13NI 1.O 1. 0. 0.C 565.000 2228.000 C 74.69280 1
8.54519666E+00-6.01462324E-03 5.06266530E-06-1.02231132E-09-5.77542484E-14 2
-3.12273451E+04-4.28164283E+01 5.32267831E+00 7.63070044E-03-1.69937025E-05 3
1.50561208E-08-4.50262391E-12-3.06060001E+04-2.74214599E+01-2.88291192E+04 4
NiO(L) T 8/13NI 1.O 1. 0. 0.L 2228.000 2500.000 C 74.69280 1
6.50276297E+00 4.91821956E-05-2.06203183E-08 2.87842575E-12 0.00000000E+00 2
-2.33949431E+04-2.91641267E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.88291192E+04 4
16812-54-7
NiS Nickel Sulfide Condensed phase REF=JANAF HF298(S)=-87.86+/-6.3 kJ Max
NiS(b) j12/76NI 1.S 1. 0. 0.S 200.000 652.000 B 90.75940 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 6.48316710E-02 4.20532467E-02-1.18129602E-04 3
1.58075113E-07-7.91414717E-11-1.16873768E+04-2.52382529E+00-1.05675500E+04 4
NiS(a) j12/76NI 1.S 1. 0. 0.S 652.000 1249.000 B 90.75940 1
4.69808334E+00 2.01114132E-03 1.23026727E-06-3.56072371E-10 0.00000000E+00 2
-1.11620654E+04-1.95664645E+01 4.96907478E+00-4.49498268E-04 6.90626986E-06 3
-5.44119318E-09 1.59876637E-12-1.11432110E+04-2.05204201E+01-1.05675500E+04 4
NiS(L) j12/76NI 1.S 1. 0. 0.L 1249.000 6000.000 B 90.75940 1
9.23397771E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.10531224E+04-4.57667077E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.05675500E+04 4
12035-51-7
NiS2 Condensed Phase REF=JANAF 77 HF298(S)=-131.376 +/- 16.7 kJ Max Lst Sq
Error H-H0 @ 300 K 0.23%.
NiS2(cr) j 3/77NI 1.S 2. 0. 0.S 298.150 1280.000 C 122.82540 1
7.71830279E+00 2.57632905E-03-6.74649135E-08 1.87736964E-11 0.00000000E+00 2
-1.82132703E+04-3.60790848E+01 7.75180966E+00 2.48502050E-03 2.35857554E-08 3
-2.11709867E-11 6.69569503E-15-1.82228260E+04-3.62531179E+01-1.58010033E+04 4
NiS2(L) j 3/77NI 1.S 2. 0. 0.L 1280.000 6000.000 C 122.82540 1
1.09449625E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.23447728E+04-4.97194613E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.58010033E+04 4
12035-72-2
Ni3S2 Condensed phase HF298(S)=-216.31 +/- 5. kJ REF=Pankratz Mah & Watson
Bur Mines Bul. 689 (1987),225 Max Lst Sq Error H-H0 @ 200 K 0.35%
Ni3S2(a) g12/00NI 3.S 2. 0. 0.S 200.000 834.000 C 240.21220 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.49182800E+00 6.61500757E-02-1.37716381E-04 3
1.32378639E-07-4.18179374E-11-2.92239821E+04-1.84805899E+01-2.62175883E+04 4
Ni3S2(b) g12/00NI 3.S 2. 0. 0.S 834.000 1064.000 C 240.21220 1
2.61054903E+01-3.54133261E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.11363508E+04-1.31780559E+02 2.62731925E+01-3.86669090E-03 1.57656127E-07 3
0.00000000E+00 0.00000000E+00-3.11939259E+04-1.32692475E+02-2.62175883E+04 4
Ni3S2(L) g12/00NI 3.S 2. 0. 0.L 1064.000 6000.000 C 240.21220 1
2.27453933E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-2.72006535E+04-1.09906509E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.62175883E+04 4
12137-12-1
Ni3S4 Solid REF=JANAF 77 HF298(S)=-301.11 +/- 25.1 kJ Max Lst Sq Error H-H0
@ 300 K 0.10%
Ni3S4(cr) j 3/77NI 3.S 4. 0. 0.C 298.150 1100.000 C 304.34420 1
1.46730443E+01 1.72756425E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-4.13589511E+04-6.63249781E+01 1.46719376E+01 1.72654635E-02 3.17124492E-08 3
-3.16463407E-11 1.12196161E-14-4.13576580E+04-6.63152666E+01-3.62156038E+04 4
17778-80-2
O HF298=249.175+/-0.1 KJ REF=C.E. Moore "Selected Tables of Atomic Spectra"
NSRDS-NBS Sec 7 1976 p. A8 I {HF298=249.229+/-0.002 kJ REF=ATcT B}
O L 1/90O 1. 0. 0. 0.G 200.000 6000.000 A 15.99940 1
2.54363697E+00-2.73162486E-05-4.19029520E-09 4.95481845E-12-4.79553694E-16 2
2.92260120E+04 4.92229457E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3
-6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 2.99687009E+04 4
17778-80-2
O Singlet (excited) From tables calculated by ATcT 4/06 HF298=438.523 kJ
HF0=436.666 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 2150 0.009%
O singlet ATcT AO 1. 0. 0. 0.G 200.000 6000.000 A 15.99940 1
2.49368475E+00 1.37617903E-05-1.00401058E-08 2.76012182E-12-2.01597513E-16 2
5.19986304E+04 4.65050950E+00 2.49993786E+00 1.71935346E-07-3.45215267E-10 3
3.71342028E-13-1.70964494E-16 5.19965317E+04 4.61684555E+00 5.27418934E+04 4
14581-93-2
O+ REF=Martin Kaufman Musgrove JPCRD 22,(1993),1179 HF298=1568.787 kJ
REF=B.McBride NASA TP-2002-211556 {HF298=1568.841+/-0.002 kJ REF=ATcT A} Max
O+ g 8/97O 1.E -1. 0. 0.G 298.150 6000.000 A 15.99885 1
2.48542028E+00 2.56978695E-05-1.28833378E-08 1.65525487E-12 1.09933344E-16 2
1.87940874E+05 4.47425446E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.87935284E+05 4.39337676E+00 1.88680659E+05 4
14337-01-0
O- OXYGEN ION Levels from Gurvich 89. Electron affinity: EA = 1.4611215 ev
EA = 1.4611215 * 96485.308 = 140976.758 J H0(O-) = H0(O) + H0(E-) - EA(O)
= 242449.6 - 6197.428 - 140976.8 = 95275.4 J/mol HF298=101.846 kJ HF0=105.813
kJ REF=Bonnie McBride {JANAF, 9/82,pt2,p1641 says they use 177.08 cm-1 for
excited state but really use 181.; HF298=101.899+/-0.002 kJ REF=ATcT A} Max
O- g 1/97O 1.E 1. 0. 0.G 298.150 6000.000 A 15.99995 1
2.54474869E+00-4.66695513E-05 1.84912357E-08-3.18159223E-12 1.98962956E-16 2
1.15042089E+04 4.52131015E+00 2.90805921E+00-1.69804907E-03 2.98069955E-06 3
-2.43835127E-09 7.61229311E-13 1.14357717E+04 2.80339097E+00 1.22492116E+04 4
83285-60-3
OT Tritium Hydroxyl Radical Calculated from Tables of Haar Friedman & Beckett
NBS Monograph 20 1961. HF298=6.418+/-2. kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 300 K 0.22%.
OT Tritium Hydro T10/10T 1.O 1. 0. 0.G 200.000 5000.000 B 19.0154 1
2.88825022E+00 1.64515215E-03-6.50820542E-07 1.20401632E-10-8.33166439E-15 2
2.33429973E+03 6.39524887E+00 4.08062155E+00-2.87286483E-03 5.10774154E-06 3
-2.53108754E-09 2.10241069E-13 2.10057394E+03 6.26561997E-01 3.22974523E+03 4
14940-65-9
T2O Tritium Water (3H2O) SIGMA=2 STATWT=1 IA=0.26075 IB=0.5807 IC=0.8415
Nu=2381,2239,1054 HF298=261.70+/-8. kJ REF=Burcat G3B3 Approximate Calc. of
polynomials. Max Lst Sq Error Cp @ 1300 K 0.47%.
T2O (3H2O) T 9/12T 2.O 1. 0. 0.G 200.000 6000.000 D 22.03150 1
3.40438834E+00 3.30833228E-03-1.21268489E-06 1.98272480E-10-1.19697353E-14 2
3.02467745E+04 3.94902899E+00 4.06815272E+00-1.69878484E-03 9.00716575E-06 3
-8.15791794E-09 2.46772278E-12 3.02730609E+04 1.42657254E+00 3.14750959E+04 4
7782-44-7
O2 CALCULATED FROM ORIGINAL VALUES HF298=0 KJ REF=Gurvich 1989. Corrected by
B.McBride NASA TP-2002-211556 Max Lst Sq Error Cp @ 1200 K 0.31%
O2 REF ELEMENT TPIS89O 2. 0. 0. 0.G 200.000 6000.000 A 31.99880 1
3.66096065E+00 6.56365811E-04-1.41149627E-07 2.05797935E-11-1.29913436E-15 2
-1.21597718E+03 3.41536279E+00 3.78245636E+00-2.99673416E-03 9.84730201E-06 3
-9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 0.00000000E+00 4
7782-44-7
O2 singlet (excited) T0=0 SIGMA=2 STATWT=2 Be=1.40037 ALPHAE=0.0171
We=1483.50 WeXe=12.9 De=4.86E-6 T0=5238.52 SIGMA=2 STATWT=1 Be=1.40037
ALPHAE=0.01820 We=1432.77 WeXe=14.00 De=5.35E-6 BETA1=-0.0318E-6
BETA2=0.0012E-6 T0=24781.7 SIGMA=2 STATWT=1 We=794.29 WeXe=12.736
WeYe=-0.2444 WeZe=0.00055 Be=0.9155 ALPHAE=0.01391 ALPHA2=-0.000740
dE=7.400e-6 REF=Huber & Herzberg Molec Spectra Molec Struct IV 1979. p.498.
HF298=94.418+/-0.006 kJ HF0=94.409 kJ REF=Ruscic ATcT A+ {HF298=94.387+/-
2.5E-5 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 1000 K 0.06%.
O2 singlet ATcT/AO 2. 0. 0. 0.G 200.000 6000.000 A 31.99880 1
3.45852381E+00 1.04045351E-03-2.79664041E-07 3.11439672E-11-8.55656058E-16 2
1.02229063E+04 4.15264119E+00 3.78535371E+00-3.21928540E-03 1.12323443E-05 3
-1.17254068E-08 4.17659585E-12 1.02922572E+04 3.27320239E+00 1.13558105E+04 4
12185-07-8
O2+ CALCULATED FROM ORIGINAL VALUES HF0=1165.0 KJ REF=Gurvich 1989.
HF298=1171.828 kJ {HF298=1171.413+/-0.009 REF=ATcT A}
O2+ RUS 89O 2.E -1. 0. 0.G 298.150 6000.000 A 31.99825 1
3.31675922E+00 1.11522244E-03-3.83492556E-07 5.72784687E-11-2.77648381E-15 2
1.39876823E+05 5.44726469E+00 4.61017167E+00-6.35951952E-03 1.42425624E-05 3
-1.20997923E-08 3.70956878E-12 1.39742229E+05-2.01326941E-01 1.40937762E+05 4
11062-77-4
O2- CALCULATED FROM ORIGINAL VALUES HF0=-42.5 KJ REF=Gurvich 1989.
HF298=-48.028 kJ {HF298=-48.925+/-0.167 REF=ATcT A & C 2011}
O2- L 4/89O 2.E 1. 0. 0.G 298.150 6000.000 A 31.99935 1
3.95666294E+00 5.98141823E-04-2.12133905E-07 3.63267581E-11-2.24989228E-15 2
-7.06287229E+03 2.27871017E+00 3.66442522E+00-9.28741138E-04 6.45477082E-06 3
-7.74703380E-09 2.93332662E-12-6.87076983E+03 4.35140681E+00-5.77639825E+03 4
10028-15-6
O3 OZONE SIGMA=2 STATWT=1 A0=3.553664 B0=.4452762 C0=.394758 NU=1103,
701,1042 X11=-4.9 X12=-9.1 X13=-34.8 X22=-1.0 X23=-17. X33=-10.6
ALFAA1=-.002981 ALFAA2=-.053415 ALFAA3=.053118 ALFAB1=.002554 ALFAB2=.001269
ALFAB3=.003992 ALFAC1=.002319 ALFAC2=.002307 ALFAC3=.003613 W=-27.05
TAAA=-8.1429E-6 TBBB=-2.3864E-6 TCCC=-1.2694E-6 TAAB=16.947E-6 TAAC=3.2717E-6
TBBC=-1.6665E-6 TABA=-9.2093E-6 T0=10000. STATWT=3 SIGMA=2 IAIBIC=48.
NU=600(2),350 T0=12500. STATWT=3 SIGMA=2 IAIBIC=51. NU=600(2),350
T0=13000. STATWT=1 SIGMA=6 IAIBIC=32. NU=850,500(2) T0=13500. STATWT=3
SIGMA=2 IAIBIC=48. NU=600(2),350 HF298=141.8 KJ REF= Gurvich 1989.
{HF298=141.75+/-0.039 kJ REF=ATcT C; HF298=148.3 kJ G3MP2B3 HF298=154.0 kJ
W1U REF=Janoschek & Fabian J. Mol Struct 780/1,(2006),80}
O3 L 5/90O 3 0 0 0G 200.000 6000.000 A 47.99820 1
1.23302914E+01-1.19324783E-02 7.98741278E-06-1.77194552E-09 1.26075824E-13 2
1.26755831E+04-4.08823374E+01 3.40738221E+00 2.05379063E-03 1.38486052E-05 3
-2.23311542E-08 9.76073226E-12 1.58644979E+04 8.28247580E+00 1.70545228E+04 4
12596-82-6
O3+ Ozone Cation SIGMA=2 STATWT=2 IA=0.4014 IB=6.7399 IC=3.0432 Nu=1050,
[946],616.8 REF=Jacox Webbook 2009 [] G3B3 HF298=1356.14+/-0.33 kJ REF=ATcT A
{HF298=1357.26+/-0.06 kJ REF=ATcT C 2011; HF298=1362.8+/-8 kJ REF=Burcat G3B3}
Max LstSq Error Cp @ 1300 K 0.27%.
O3+ T10/09O 3.E -1. 0. 0.G 298.150 6000.000 B 47.99765 1
5.79866945E+00 1.23352553E-03-4.83692178E-07 8.26330790E-11-5.14128292E-15 2
1.61085509E+05-5.15613353E+00 2.09881658E+00 1.31588046E-02-1.49792721E-05 3
7.85110637E-09-1.50346077E-12 1.62012128E+05 1.35091444E+01 1.63105222E+05 4
12596-80-4
O3- Ozone Anion SIGMA=2 STATWT=2 IA=0.9287 IB=7.0387 IC=7.9674 REF=G3B3
Nu=1016,802,600 REF=Jacox NIST 2009 HF298=-67.049+/-0.203 kJ REF= ATcT A 2005
{HF298=-65.27 kJ REF=C. Lifshitz et al JCP 68,(1978),247} Max Lst Sq Error
Cp @ 1300 K 0.24%
O3- T10/09O 3.E 1. 0. 0.G 298.150 6000.000 B 47.99875 1
5.95188221E+00 1.08039003E-03-4.24642763E-07 7.26564042E-11-4.52533445E-15 2
-1.01080130E+04-4.96701318E+00 1.90241113E+00 1.56105437E-02-2.09605956E-05 3
1.35889864E-08-3.46558506E-12-9.16517169E+03 1.51033864E+01-8.06409518E+03 4
153851-84-4
O3 Cyclo O(OO) SIGMA=6 STATWT=1 IA=2.7471 IB=2.7473 IC=5.4944 Nu=1211,
856.6 REF=Burcat G3B3 HF298=272.46+/-1.55 REF=ATcT C 2011 (HF298=277.62+/-8.
kJ REF=BUrcat G3B3 } Max Lst Sq Error Cp @ 400 K 0.49%.
O3 cyclo T10/11O 3. 0. 0. 0.G 200.000 6000.000 B 47.99820 1
5.58604275E+00 1.44417615E-03-5.64566551E-07 9.62618171E-11-5.98138285E-15 2
3.07710948E+04-5.17926528E+00 3.43378311E+00 1.41964453E-03 1.53558644E-05 3
-2.41415041E-08 1.04881449E-11 3.15894262E+04 7.20805753E+00 3.27692191E+04 4
N/A
O3+ cyclo cation O(OO)+ SIGMA=6 STATWT=2 IA=0.40146 IB=6.7397 IC=7.1412
Nu=1225,1191.5,660 REF=Burcat G3B3 HF298=1503.8+/-4.4 kJ REF=Ruscic ATcT D
{HF298=1362.8+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.34.6%.
O3+ O(OO) T 3/14O 3.E -1. 0. 0.G 298.150 6000.000 B 47.99765 1
5.40150855E+00 1.62321911E-03-6.32322739E-07 1.07570850E-10-6.67371277E-15 2
1.78933585E+05-3.78549500E+00 2.84767395E+00 6.70096429E-03-9.48166554E-07 3
-4.66466843E-09 2.55749880E-12 1.79734054E+05 9.88564946E+00 1.80864537E+05 4
N/A
O3- cyclo Trioxirane anion O(OO)- SIGMA=6 STATWT=2 IA=0.9287 IB=7.0388
IC=7.9675 Nu=1070,946,590 HF298=-62.957+/-8. kJ REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1300 K 0.27%.
O3- O(OO) T 3/14O 3.E 1. 0. 0.G 298.150 6000.000 B 47.99875 1
5.79775777E+00 1.23372719E-03-4.83604729E-07 8.26002704E-11-5.13849568E-15 2
-9.58851969E+03-5.30018843E+00 2.18665827E+00 1.27807968E-02-1.43609890E-05 3
7.39468954E-09-1.37581362E-12-8.67904755E+03 1.29413314E+01-7.57194351E+03 4
852461-27-9
O4 cyclo SIGMA=8 STATWT=1 IA=5.7309 IB=5.7319 IC=10.8665 Nu=997,917,847,
802(2),375 HF298=95.046+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 400
K 0.53%
O4 T 1/11O 4. 0. 0. 0.G 200.000 6000.000 C 63.99760 1
7.98777248E+00 2.07473713E-03-8.15656374E-07 1.39579414E-10-8.69452778E-15 2
4.49028858E+04-1.75119295E+01 1.90385797E+00 1.65202009E-02-4.81057050E-06 3
-1.22755219E-08 8.03977166E-12 4.65897886E+04 1.41925069E+01 4.78287312E+04 4
12596-85-9 linear species

O4+ cation cyclo SIGMA=8 STATWT=2 IA=5.2655 IB=5.2661 IC=10.5317 Nu=1167,
1050,964,825(2),324.5 HF298=345.103+/-2. kcal REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1300 K 0.39%
O4+ cation T 1/11O 4.E -1. 0. 0.G 298.150 6000.000 C 63.99705 1
7.57784346E+00 2.48052052E-03-9.71133430E-07 1.65738251E-10-1.03047740E-14 2
1.70839793E+05-1.46808901E+01 1.15107802E+00 2.15570328E-02-2.10270939E-05 3
8.21140809E-09-6.49760980E-13 1.72530097E+05 1.81430748E+01 1.73661581E+05 4
12596-84-8 linear species

O4- anion cyclo SIGMA=8 STATWT=2 IA=4.3115 IB=11.2460 IC=15.5575 Nu=1427,
1205,654,423,390,125.7 HF298=-23.180+/-2 kcal {HF298=-100.4 kJ REF=Conway &
Nesbit JCP 48,(1968),509} Max Lst Sq Error Cp @ 1300 K 0.3
O4- T 1/11O 4.E 1. 0. 0.G 298.150 6000.000 D 63.99815 1
8.00618937E+00 2.02027580E-03-7.86172513E-07 1.33669567E-10-8.29026235E-15 2
-1.44401544E+04-1.51237720E+01 3.76742717E+00 1.52352066E-02-1.67050863E-05 3
8.99679984E-09-1.92867534E-12-1.33342585E+04 6.42680556E+00-1.16645623E+04 4
7440-04-2
Os(cr,l) Osmium REFERENCE ELEMENT Calculated from Gurvich's Thermel Table 1992
Max Lst Sq Error H-H298 @ 6000 K 0.11%.
OS(cr) REF ELEMEN T 8/10OS 1. 0. 0. 0.S 298.150 3300.000 B 190.23000 1
3.01993455E+00 2.49424566E-04-1.10850253E-09 5.58953566E-11-2.90167949E-15 2
-9.26335857E+02-1.34045369E+01 2.16079282E+00 4.66479149E-03-8.62786766E-06 3
7.57104172E-09-2.44751408E-12-7.89155315E+02-9.46567913E+00 0.00000000E+00 4
OS(liq) REF ELEME T 8/10OS 1. 0. 0. 0.L 3300.000 6000.000 B 190.23000 1
6.12731497E+00-1.02820527E-04 3.43934903E-08-5.06002660E-12 2.75979529E-16 2
-1.51472315E+03-3.49699783E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-04-2
Os Osmium Calculated from Gurvich's Thermel Table 1992. HF298=188.337 kcal
{HF298=159.89 kcal REF=enviromentalchemistry.com} Max Lst Sq Error Cp @ 1200 K
0.59%
OS(g) Osmium T 8/10OS 1. 0. 0. 0.G 298.150 6000.000 B 190.23000 1
1.32541095E+00 1.97569059E-03-6.12810143E-07 9.67721845E-11-5.67804701E-15 2
9.44560311E+04 1.54025142E+01 2.66552196E+00-1.07846614E-03 2.15585224E-06 3
-1.50655194E-09 5.43029411E-13 9.40112005E+04 8.21244536E+00 9.47743172E+04 4
7723-14-0
P(cr) White Standard REFERENCE ELEMENT From Gurvich's Tables 1989 Corrected by
McBride for 300 K from JANAF Max Lst Sq Error Cp @ 200 K 0.06%
P(cr) tpis89P 1. 0. 0. 0.S 195.400 317.300 B 30.97376 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 8.02469686E-01 1.85779346E-02-8.34080744E-05 3
2.11104875E-07-2.09658893E-10-6.46362570E+02-2.91281028E+00 0.00000000E+00 4
P(L) tpis89P 1. 0. 0. 0.L 317.300 6000.000 B 30.97376 1
3.14149601E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-8.62148564E+02-1.27227472E+01 3.14149601E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-8.62148564E+02-1.27227472E+01 0.00000000E+00 4
P(cr) Red. HF298=-17.460 kJ HF0=-15.707 kJ REF=JANAF 61 Max Lst Sq Error

Cp @ 400 K 0.28%
P RED T12/09P 1. 0. 0. 0.G 200.000 700.000 B 30.97376 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.76622846E+00 3.53677914E-02-1.09883385E-04 3
1.59207442E-07-8.63243783E-11-2.44839686E+03 5.91488663E+00-2.09994335E+03 4
7723-14-0
P Phosphorus Atomic Levels from Cox CODATA 1989 & Sanford Gordon 1999
HF298=316.5+/-1. kJ Max Lst Sq Error Cp @ 0.88%
P g 5/97P 1. 0. 0. 0.G 200.000 6000.000 B 30.97376 1
2.84887484E+00-6.01832614E-04 2.80616108E-07-2.78183070E-11 2.11318457E-16 2
3.71860272E+04 3.44511877E+00 2.50004371E+00-4.53972684E-07 1.64417443E-09 3
-2.42831947E-12 1.24575064E-15 3.73206053E+04 5.38414422E+00 3.80659834E+04 4
16427-80-8
P+ Phosphorous cation estim by B. McBride NASA TP-2002-211556 after W. Martin
et al JPCRD 14,(1985),751 HF298=1328.31 kJ {HF298=1336.33 kJ REF=Ricca @
Bauschlicher Chem Phys Lett. 285,(1998),455} Max Lst Sq Error Cp @ 6000 K 0.21%
P+ g 4/97P 1.E -1. 0. 0.G 298.150 6000.000 30.97321 1
2.87695709E+00-5.37633382E-04 2.79242466E-07-5.09893676E-11 3.16067483E-15 2
1.59954722E+05 3.97097782E+00 4.66149314E+00-8.56159169E-03 1.43087745E-05 3
-1.12248004E-08 3.38686202E-12 1.59622367E+05-4.46828984E+00 1.60737489E+05 4
16050-72-9
P- Phosphorus anion estim by B. McBride NASA TP-2002-211556 after Hotop
et al JPCRD 14,(1985),731 HF298=232.08 kJ Max Lst Sq Error Cp @ 1200 K 0.05%
P- g 4/97P 1.E 1. 0. 0.G 298.150 6000.000 30.97431 1
2.56764600E+00-7.07422271E-05 2.80681451E-08-4.83327658E-12 3.02406621E-16 2
2.79797141E+04 5.77583812E+00 3.12922576E+00-2.61966385E-03 4.59246996E-06 3
-3.75077714E-09 1.16918632E-12 2.78738371E+04 3.11973024E+00 2.87240938E+04 4
17167-55-4
PCl Calculated directly from Gurvich's 1989 table. HF298=134.615+/-40. kJ
REF=B.McBride from Gurvich's data {HF298=129.00 kJ REF=JANAF 63} Max Lst Sq
Error Cp @ 700 K 0.08%
PCL tpis89P 1.CL 1. 0. 0.G 200.000 6000.000 C 66.42646 1
4.48234523E+00-1.74425394E-04 2.41759183E-07-5.25518782E-11 3.25791880E-15 2
1.48018274E+04 2.85313837E+00 2.74991740E+00 7.80030157E-03-1.44792651E-05 3
1.25327251E-08-4.10329389E-12 1.51288910E+04 1.10376567E+01 1.61903843E+04 4
195069-33-1
PCLF radical SIGMA=1 STATWT=2 IA=3.7952 IB=18.9408 IC=22.7360
Nu=850,516,257 HF298=-269.299+/-8. kJ REF=Burcat G3B3 {HF298=-283.18+/-30. kJ
REF=McBride from Gurvich's estimated data} Max Lst Sq Error Cp @ 1200 K 0.14%
PCLF T 9/16P 1.CL 1.F 1. 0.G 200.000 6000.000 B 85.42486 1
6.43248399E+00 5.90086243E-04-2.33166818E-07 4.00343944E-11-2.49956205E-15 2
-3.44679949E+04-3.21390623E+00 3.04155235E+00 1.49868595E-02-2.47425642E-05 3
1.94950217E-08-5.95393105E-12-3.37791113E+04 1.30706072E+01-3.23890375E+04 4
158633-18-2
PCLF+ radical cation SIGMA=1 STATWT=1 IA=3.3027 IB=17.5436 IC=20.8463
Nu=974,637,304 HF298=583.9+/-8. kJ thermal electron REF=Burcat G3B3 Max
PCLF+ T 9/16P 1.CL 1.F 1.E -1.G 298.150 6000.000 B 85.42432 1
6.24706974E+00 7.78147203E-04-3.06353651E-07 5.24751544E-11-3.27091464E-15 2
6.81650322E+04-3.41621053E+00 2.86314339E+00 1.37987037E-02-2.03067770E-05 3
1.44586959E-08-4.04569841E-12 6.89124185E+04 1.31473131E+01 7.02266279E+04 4
N/A
PCLF- radical anion SIGMA=1 STATWT=1 IA=4.3521 IB=21.7168 IC=26.069
Nu=707.5,366,194.5 HF298=-392.945+/-8 kJ REF=Burcat G3B3 {HF298=-529.269+/-50.
kJ REF=B.McBride from Gurvich's estmated data}. Max Lst Sq Error Cp @ 1200 K
0.09%
PCLF- T 9/16P 1.CL 1.F 1.E 1.G 298.150 6000.000 B 85.42541 1
6.62823717E+00 3.89238518E-04-1.54463796E-07 2.65959992E-11-1.66379481E-15 2
-4.93511488E+04-4.11476975E+00 3.83944655E+00 1.26961180E-02-2.16789771E-05 3
1.73708927E-08-5.33953607E-12-4.88094598E+04 9.15792638E+00-4.72601512E+04 4
14335-40-1
PCLF2 SIGMA=1 STATWT=1 IAIBIC=7200. Nu=864,852,545,411,302,260
HF298=-735.077+/-30 kJ REF=B. McBride from Gurvich's 89 data Max Lst Sq Error
Cp @ 1200 K 0.20%
PF2CL tpis89P 1.F 2.CL 1. 0.G 200.000 6000.000 B 104.42327 1
8.87093126E+00 1.17366362E-03-4.63688208E-07 7.96066971E-11-4.96993902E-15 2
-9.13710409E+04-1.60286940E+01 2.08383743E+00 3.03508222E-02-5.08862317E-05 3
4.07325123E-08-1.26253968E-11-9.00041529E+04 1.64931405E+01-8.84088999E+04 4
13637-88-2
PCLF4 SIGMA=2 STATWT=1 IAIBIC=41000. Nu=921,903,895,691,560,510,490,434,
356(2),144(2) HF298=-1364.909+/-100. kJ REF=B. McBride from Gurvich's data
PF4CL tpis89P 1.F 4.CL 1. 0.G 200.000 6000.000 B 142.42007 1
1.37301339E+01 2.35803501E-03-9.31266089E-07 1.59843624E-10-9.97763157E-15 2
-1.68889456E+05-4.08714729E+01 5.27498120E-01 5.82352874E-02-9.58729052E-05 3
7.54630701E-08-2.30461816E-11-1.66196800E+05 2.25806469E+01-1.64159932E+05 4
21295-50-1
PCLO MonoChloro Phosphorus Monoxide Cl-P=O SIGMA=1 STATWT=1 IA=2.5644
IB=19.4281 IC=21.9925 Nu=1272,483,294.5 HF298=-64.364+/-2 kcal REF=Burcat
G3B3 {HF298=-66.8 kcal (CBS-QB3) HF298=-63.7 kcal (G4) HF298=65.6 (W1U)
REF=Glaude, Khalfa et al JPC A 119,(2015),10527; HF298=-60.2 kcal REF=Hilden-
brand & Lau JCP 100(11),(1994),8373} Max Lst Sq Error Cp @ 1200 K 0.22%.
POCL CLP=O T 8/16P 1.O 1.CL 1. 0.G 200.000 6000.000 B 82.42586 1
6.06915088E+00 9.46756312E-04-3.69233991E-07 6.28677269E-11-3.90280979E-15 2
-3.43840756E+04-2.35106942E+00 3.52398824E+00 1.06732843E-02-1.61043859E-05 3
1.26021606E-08-3.98940918E-12-3.37948483E+04 1.01879515E+01-3.23890375E+04 4
1023794-92-4
POCL+ MonoChloro Phosphorus Monoxide cation CLP=O+ SIGMA=1 STATWT=2
IA=1.8137 IB=19.5239 IC=21.3376 Nu=1185.5,522,245 HF298=807.056+/-8. kJ
thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.18%.
POCL+ CLP=O+ T 8/16P 1.O 1.CL 1.E -1.G 298.150 6000.000 B 82.42531 1
6.14943303E+00 8.69137971E-04-3.39897258E-07 5.79735508E-11-3.60322321E-15 2
9.50452194E+04-2.17729371E+00 3.73609558E+00 9.06297622E-03-1.13261150E-05 3
6.98303380E-09-1.72294656E-12 9.56363139E+04 9.91420384E+00 9.70659726E+04 4
2009545-14-2
POCL- MonoChloro Phosphorus Monoxide anion CLP=O- SIGMA=1 STATWT=2
IA=2.8301 IB=24.463 IC=27.2931 Nu=1120,307,186 HF298=-403.342+/-8 kJ thermal
POCL- CLP=O- T 8/16P 1.O 1.CL 1.E 1.G 298.150 6000.000 B 82.42641 1
6.32178537E+00 6.93007511E-04-2.70993605E-07 4.62170162E-11-2.87228981E-15 2
-5.05441078E+04-1.92555449E+00 4.58925814E+00 6.11430591E-03-6.68441671E-06 3
3.42036390E-09-6.52367236E-13-5.00980598E+04 6.86539091E+00-4.85106158E+04 4
20762-58-7
PCl2 SIGMA=2 STATWT=2 IA=5.9125 IB=30.8208 IC=35.7333 Nu=506,492,196.5
HF298=-72.371+/-8. kJ REF=Burcat G3B3 {HF0=-52. +/-6. kJ REF=Gurvich 1989.}
PCl2 radical T 9/16P 1.CL 2. 0. 0.G 200.000 6000.000 B 101.87916 1
6.67435439E+00 3.43064850E-04-1.36625276E-07 2.35791951E-11-1.47740825E-15 2
-1.07910628E+04-3.63141116E+00 3.03769494E+00 1.92531309E-02-3.86616872E-05 3
3.54273455E-08-1.21535884E-11-1.01882685E+04 1.30789796E+01-8.70413867E+03 4
75601-84-2
PCl2+ cation SIGMA=2 STATWT=1 IA=4.9907 IB=29.1934 IC=34.1841 Nu=612,585,
231 HF298=763.869+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error
Cp @ 1200 K 0.11%.
PCl2+ cation T 9/16P 1.CL 2.E -1. 0.G 298.150 6000.000 B 101.87861 1
6.56970800E+00 4.51419977E-04-1.79353001E-07 3.09051700E-11-1.93438460E-15 2
8.97765371E+04-4.32614694E+00 3.12531893E+00 1.58060252E-02-2.72475963E-05 3
2.19666393E-08-6.77964142E-12 9.04379791E+04 1.20288816E+01 9.18718000E+04 4
95206-60-3
PCl2- SYMNO=2 STATWT=1 IA=7.0421 IB=34.123 IC=41.1651 Nu=405,364,152
HF298=-242.605+/-8 kJ thermal electron REF=Burcat G3B3 {HF298=-348.0+/-40. kJ
REF=B.McBride from Gurvich's data} Max Lst Sq Error Cp @ 1200 K 0.05%
PCL2- anion T 9/16P 1.CL 2.E 1. 0.G 298.150 6000.000 B 101.87971 1
6.81217660E+00 1.99540074E-04-7.99031747E-08 1.38403565E-11-8.69451633E-16 2
-3.12747756E+04-4.18252317E+00 4.67403961E+00 1.04513359E-02-1.92500400E-05 3
1.62624198E-08-5.19297092E-12-3.08962155E+04 5.80230867E+00-2.91785084E+04 4
15597-63-4
PCL2F SIGMA=1 STATWT=1 IAIBIC=22800. Nu=838,525(2),328,267,203
HF298=-511.925+/=30. kJ REF=B. McBride from Gurvich's data Max Lst Sq Error
Cp @ 700 K 0.20%
PFCL2 tpis89P 1.F 1.CL 2. 0.G 200.000 6000.000 B 120.87756 1
9.17068294E+00 8.66678778E-04-3.43502606E-07 5.90971794E-11-3.69487497E-15 2
-6.45422355E+04-1.59504897E+01 2.46476786E+00 3.31254519E-02-6.22462520E-05 3
5.45628054E-08-1.81575117E-11-6.33266209E+04 1.54354836E+01-6.15701154E+04 4
13454-99-4
PCL2F3 SIGMA=2 STATWT=1 IAIBIC=92000. Nu=925,893,666,568,500,488,427,407,
368,338,165,123 HF298=-1122.023+/-100. kJ REF=B. McBride from Gurvich's data
PF3CL2 tpis89P 1.F 3.CL 2. 0.G 200.000 6000.000 B 158.87437 1
1.40512069E+01 2.03072841E-03-8.03489297E-07 1.38080355E-10-8.62643475E-15 2
-1.39688573E+05-4.14139751E+01 3.41257980E-01 6.50264622E-02-1.16935501E-04 3
9.91811028E-08-3.22054216E-11-1.37087217E+05 2.33961275E+01-1.34947569E+05 4
7719-12-2
PCl3 SIGMA=3 STATWT=1 IA=IB=33.836 IC=60.6302 NU=492,476.2(2),248,177.1(2)
HF298=-267.9+/-8. kJ REF=Burcat G3B3 {HF298=-289.5+/-2.0 kJ REF=Gurvich 1989:
HF298=-288.70+/-5.4 kJ REF=JANAF 70; HF298=-292.5 kJ CBS-QB3 HF298=-266.5 G4
HF298=-283.2 kJ W1U REF=Glaude JPC A 119,(2015),10527} Max Lst Sq Error Cp @
400 K 0.31%
CL3P T09/16CL 3.P 1. 0. 0.G 200.000 6000.000 B 137.33186 1
9.49276668E+00 5.35242955E-04-2.13364202E-07 3.68464963E-11-2.30971660E-15 2
-3.51984056E+04-1.67497214E+01 3.26561284E+00 3.39717268E-02-7.00597852E-05 3
6.54199801E-08-2.27483523E-11-3.42039282E+04 1.16447929E+01-3.22207803E+04 4
52843-90-0
PCL3+ Trichloro Phosphorus cation SIGMA=3 STATWT=2. IA+32.8056 IB=32.8094
IC=62.8023 Nu=613(2),470,257,188(2) HF298=688.85+/-8. kJ thermal electron
CL3P+ T07/16CL 3.P 1.E -1. 0.G 298.150 6000.000 B 137.33131 1
9.37462151E+00 6.57643264E-04-2.61678348E-07 4.51361549E-11-2.82710890E-15 2
7.98523681E+04-1.59518463E+01 3.97264878E+00 2.51989209E-02-4.42283983E-05 3
3.61340492E-08-1.12643251E-11 8.08693467E+04 9.59147844E+00 8.28491396E+04 4
73863-68-0
PCL3- anion SIGMA=3 STATWT=2 IA+23.2819 IB=66.9154 IC=89.9325 Nu=445.5,
259,223,149,105.5,37.23 HF298=-400.9+/-8 kJ thermal electron REF=Burcat G3B3
CL3P- anion G3B T09/16CL 3.P 1.E 1. 0.G 298.150 6000.000 B 137.33241 1
9.79367265E+00 2.19407235E-04-8.79119102E-08 1.52337717E-11-9.57261286E-16 2
-5.12087568E+04-1.42100601E+01 7.39400471E+00 1.17797759E-02-2.17858298E-05 3
1.84581007E-08-5.90660698E-12-5.07862207E+04-3.01636080E+00-4.82169124E+04 4
13537-23-0
PCL3F2 SIGMA=6 STATWT=1 IAIBIC=190000. Nu=867,638,625(2),404(2),385,360(2),
328,122(2) HF298=-878.745+/-100. kJ REF=B. Mc Bride from Gurvich 89 data
PF2CL3 tpis89P 1.F 2.CL 3. 0.G 200.000 6000.000 B 175.32867 1
1.44025538E+01 1.67175839E-03-6.63149109E-07 1.14152763E-10-7.13976586E-15 2
-1.10446051E+05-4.28230715E+01 7.60529445E-01 6.80671532E-02-1.29197413E-04 3
1.13972123E-07-3.80842164E-11-1.08006047E+05 2.08510437E+01-1.05688124E+05 4
10025-87-3
PCL3O Phosphorus oxychloride Cl3P=O SIGMA=3 STATWT=1 IA=IB=43.54 IC=59.6482
Nu=1300,572.5(2),457,321.4(2),262,181.2(2) HF298=-539.2+/-8 kJ REF=Burcat G3B3
{HF298=-568.4+/-2.5 kJ REF=Gurvich 1989; HF298=-559.82 kJ REF=JANAF 1962;
HF298=-558. kJ REF=Lias et al JPCRD 17,(1988) Suppl. 1 Max Lst Sq Error Cp @
400 K 0.29% @ 1200 K 0.25%
POCL3 T 9/16P 1.O 1.CL 3. 0.G 200.000 6000.000 B 153.33126 1
1.15075462E+01 1.53552835E-03-6.03058452E-07 1.03151676E-10-6.42394837E-15 2
-6.86227601E+04-2.73957935E+01 2.97739512E+00 4.28579314E-02-8.16105896E-05 3
7.33191798E-08-2.50071729E-11-6.70551574E+04 1.25546096E+01-6.48504843E+04 4
63736-95-8
CL3P=O+ TriChloroPhosphorous oxide SIGMA=3 STATWT=2 IA=43.810 IB=43.830
IC=57.6328 Nu=1346,448,364.3(2),285.6(2),238,64.8(2) HF298=655.529+/-8. kJ
CL3P=O+ cation T07/16CL 3.P 1.O 1.E -1.G 298.150 6000.000 B 153.33071 1
1.17849396E+01 1.24234279E-03-4.86217472E-07 8.29861475E-11-5.16071589E-15 2
7.50601293E+04-2.51526496E+01 6.91090498E+00 2.15337511E-02-3.47554954E-05 3
2.72852215E-08-8.35549192E-12 7.60810597E+04-1.62060982E+00 7.88415673E+04 4
12599-09-6
CL3P=O- TriChloro Phosphorous oxide SIGMA=3 STATWT=2 IA=43.810 IB=43.830
IC=57.6328 Nu=1244,399(2),268.5,182.1(2),144,33.2(2) HF298=-692.888+/-8. kJ
CL3P=O- anion T07/16CL 3.P 1.O 1.E 1.G 298.150 6000.000 B 153.33181 1
1.20036121E+01 1.02057577E-03-3.99789173E-07 6.82701135E-11-4.24690188E-15 2
-8.71379969E+04-2.29743145E+01 8.25167473E+00 1.59544265E-02-2.45359914E-05 3
1.85273622E-08-5.50905022E-12-8.63213966E+04-4.69942894E+00-8.33347966E+04 4
13498-11-8
PCL4F SIGMA=3 STATWT=1 IAIBIC+340000. Nu=778,601(2),427,388,339(2),297(2),
265,110(2) HF298=-635.016+/-100. kJ REF=B.McBride from Gurvich's 89 data
PFCL4 tpis89P 1.F 1.CL 4. 0.G 200.000 6000.000 B 191.78296 1
1.47329332E+01 1.32997091E-03-5.28502895E-07 9.10807568E-11-5.70126999E-15 2
-8.11340299E+04-4.20205374E+01 2.18132224E+00 6.53836974E-02-1.29426846E-04 3
1.17663336E-07-4.01817287E-11-7.90010260E+04 1.59316200E+01-7.63744876E+04 4
10026-13-8
PCl5 SIGMA=6 STATWT=1 IAIBIC=570000. Nu=392,286,460,300,586(2),276(2),90(2),
268(2) HF298=-376.8+/-2.0 kJ REF=Gurvich 1989 Max Lst Sq Error Cp @ 400 K
0.39%
PCL5 tpis89P 1.CL 5. 0. 0.G 200.000 6000.000 B 208.23726 1
1.50500547E+01 1.00184553E-03-3.99230926E-07 6.89293399E-11-4.32017349E-15 2
-4.99815883E+04-4.24412744E+01 3.45058356E+00 6.35382125E-02-1.31517957E-04 3
1.23184952E-07-4.29385122E-11-4.81362258E+04 1.04029036E+01-4.52221478E+04 4
53120-25-5
PD Phosphorous Deutherium Rad. Calculated from tables of Haar Friedman & Beckett
NBS Monograph 20 1961 HF298=54.864+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error
Cp @ 2000 K 0.21%.
PD T 2/11D 1.P 1. 0. 0.G 200.000 5000.000 B 32.98786 1
3.24031015E+00 1.42193191E-03-5.87096827E-07 1.12541413E-10-7.98168712E-15 2
2.65401659E+04 5.33346171E+00 3.76268669E+00-2.66835927E-03 8.38326288E-06 3
-7.72722289E-09 2.42933755E-12 2.65452923E+04 3.33404870E+00 2.76084792E+04 4
13537-03-6
PD3 Phosphine-Deutherate SIGMA=3 STATWT=1 A0=2.2970 B0=2.2965 C0=1.9565
Nu=1694,1687(2),806(2),730 REF=Shimanouchi NIST Webbook HF298=-1.188+/-2 kcal
PD3 Phosphine-D3 T12/10D 3.P 1. 0. 0.G 200.000 6000.000 B 37.01607 1
5.71378726E+00 4.23628915E-03-1.62408090E-06 2.73498872E-10-1.68520471E-14 2
-2.90119426E+03-8.03671897E+00 3.13577174E+00 3.98111856E-03 1.42562610E-05 3
-2.13692161E-08 8.57870720E-12-1.79747383E+03 7.15192956E+00-5.97821399E+02 4
16027-92-2
PF SIGMA=1 Calculated directly from Gurvich's 1989 Table HF298=-47.945+/-42.
kJ REF=B. McBride from Gurvic's data. {HF298=-52.25+/-20.9 kJ REF=JANAF 77}
PF tpis89P 1.F 1. 0. 0.G 200.000 6000.000 B 49.97216 1
4.25060577E+00 1.25592674E-04 7.08161072E-08-1.66992869E-11 1.05782543E-15 2
-7.13386586E+03 2.58229742E+00 3.08892490E+00 2.47162793E-03 7.72009169E-07 3
-4.11408966E-09 2.21290075E-12-6.79695463E+03 8.72310886E+00-5.76640031E+03 4
11080-57-2
PF+ SIGMA=1 T0(STATWT)=0(2) BE=0.6360 We=1053.25 WeXe=5.047 ALPHAE=0.0048
T0(STATWT)=323.95 BE=0.6360 We=1053.25 WeXe=5.047 ALPHAE=0.0048
T0(STATWT)=35434.46 BE=0.5593 We= 619.0 WeXe=4.615 ALPHAE=0.0079
HF2998=901.518+/-37.7 kJ REF=JANAF 77 corrected by B. McBride Max Lst Sq
Error Cp @ 2300 K 0.12%.
PF+ j 6/77P 1.F 1.E -1. 0.G 298.150 6000.000 B 49.97162 1
4.12894553E+00 4.02520068E-04-1.43582334E-07 2.39611646E-11-1.44009138E-15 2
1.07125604E+05 3.18525410E+00 3.96850190E+00-7.30955104E-04 4.40181000E-06 3
-5.15181731E-09 1.92286485E-12 1.07246738E+05 4.39852170E+00 1.08427075E+05 4
11080-56-1
PF- SIGMA=1 T0=0 STATWT=2 We=840. WeXe=4.6 Be=0.56626 ALPHAE=0.00424
T0=350 STATWT=2 T0=25000 STATWT=2 HF298=-169.046+/-69.0 kJ REF=JANAF77
corrected by B. McBride Max Lst Sq Error Cp @ 1200 K 0.05%
PF- j 6/77P 1.F 1.E 1. 0.G 298.150 6000.000 B 49.97271 1
4.31618308E+00 2.38732514E-04-8.20998382E-08 1.43578939E-11-8.22786833E-16 2
-2.10619945E+04 2.34484160E+00 3.59378757E+00 3.03965016E-03-4.42472682E-06 3
3.17638252E-09-8.98742572E-13-2.09034377E+04 5.87584056E+00-1.97300863E+04 4
13873-52-4
PF2 SIGMA=2 STATWT=2 IA=3.0536 IB=9.5416 IC=12.5951 Nu=865.5,862,334
HF298=-462.502+/-8. kJ REF=Burcat G3B3 {HF298=-113.2 kcal (CBC-QB3)
HF298=-113.1 kcak (G4) HF298=114.7 (W1U) REF=Glaude et al JPC A 119,(2015),
10527; HF0=-510.+/-40. kJ estim REF=Gurvich 89; HF298=-488.256+/-20.9 kJ
PF2 T08/16P 1.F 2. 0. 0.G 200.000 6000.000 B 68.97057 1
6.17521287E+00 8.52474469E-04-3.35628214E-07 5.74892072E-11-3.58340804E-15 2
-5.79962630E+04-4.16531223E+00 3.07222811E+00 1.04497326E-02-1.01951499E-05 3
2.97781085E-09 4.41343292E-13-5.72244659E+04 1.15171777E+01-5.59280035E+04 4
37366-67-9
PF2+ SIGMA=2 STATWT=1 IA=2.6308 IB=9.0111 IC=11.642 Nu=1041,993,380
HF298=399.769+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @
1300 K 0.25%.
PF2+ T08/16P 1.F 2.E -1. 0.G 298.150 6000.000 B 68.97002 1
5.89274487E+00 1.13479301E-03-4.44482532E-07 7.58806799E-11-4.71888269E-15 2
4.60654395E+04-3.68765423E+00 2.86138895E+00 1.03573252E-02-1.06331015E-05 3
4.67272380E-09-6.04119322E-13 4.68524050E+04 1.17415570E+01 4.80808851E+04 4
37366-68-0
PF2- SIGMA=2 STATWT=1 IA=3.5676 IB=10.4279 IC=13.9955 Nu=696.4,665,276.5
HF298=-548.657+/-8 kJ thermal electron {HF298=-709.338+/-40. kJ HF0=-700. kJ
REF=Gurvich 89 estimate Max Lst Sq Error Cp @ 1200 K 0.13%
PF2- T08/16P 1.F 2.E 1. 0.G 298.150 6000.000 B 68.97112 1
6.45058245E+00 5.73669781E-04-2.27255383E-07 3.90834754E-11-2.44295172E-15 2
-6.80775393E+04-5.73606490E+00 2.73301205E+00 1.64825056E-02-2.72860935E-05 3
2.13413379E-08-6.43712463E-12-6.73334014E+04 1.20725039E+01-6.59878935E+04 4
7783-55-3
PF3 SIGMA=3 STATWT=1 IA=11.1726 IB=11.1835 IC=18.20059 NU=887.5,876.6(2),
454,,316.6(2) HF298=-934.304+/-8. kJ REF=Burcat G3B3 {HF298=-957.4+/-1.3 kJ
REF=Gurvich 89; HF298=-958.441+/-3.8 kJ REF=JANAF 69; HF298=-377.5 kcal
(CBS-QB3) HF298=-376.5 kcal (G4) HF298=-381.3 kcal (W1U) REF=Glaude Khalfa et
alJPC A 119,(2015),10527} Max Lst Sq Error Cp @ 1300 K 0.22%.
PF3 T 8/16P 1.F 3. 0. 0.G 200.000 6000.000 B 87.96897 1
8.57506264E+00 1.47491325E-03-5.81205838E-07 9.96134396E-11-6.21169392E-15 2
-1.15316959E+05-1.69909909E+01 2.14377039E+00 2.52176855E-02-3.47141788E-05 3
2.25355370E-08-5.62064229E-12-1.13865490E+05 1.46834828E+01-1.12370294E+05 4
35953-66-3
PF3+ Phosphorous Trifluoride cation SIGMA=3 STATWT=2 IA=10.6966 IB=10.7022
IC=19.5145 Nu=1067(2),890,433,314.5(2) HF298=180.159+/-8. kJ Thermal Electron
F3P+ cation T07/16F 3.P 1.E -1. 0.G 298.150 6000.000 B 87.96842 1
8.25134764E+00 1.79564046E-03-7.04209762E-07 1.20322520E-10-7.48714858E-15 2
1.87892750E+04-1.46224139E+01 2.54919890E+00 2.13426867E-02-2.69214616E-05 3
1.64387116E-08-3.95352187E-12 2.01665942E+04 1.38752595E+01 2.16680237E+04 4
13478-20-1
POF3 Phosphoric Trifluoride F3P=O SIGMA=3 STATWT=1 IA=18.1328 IB=19.0704
IC=19.0712 Nu=1404,987.2(2),846,455,444.7(2),310.3(2) HF298=-295.736+/-8 kcal
REF=Burcat G3B3 {HF298=-300.4 kcal (CBS-QB3) HF298=-298.9 kcal (G4)
HF298=-302.1 kcal (W1U) REF=Glaude Khalfa et al JPC A 119,(2015),10527;
HF298=-299.2+/-1.9 kcal REF=Gurvich HF298=-299.8 kcal REF=JANAF} Max Lst Sq
Error Cp @ 1200 K 0.32%.
POF3 T 8/16P 1.O 1.F 3. 0.G 200.000 6000.000 B 103.96837 1
1.03331612E+01 2.72724960E-03-1.06711303E-06 1.82073827E-10-1.13192872E-14 2
-1.52503709E+05-2.61334202E+01 1.63031581E+00 3.44315856E-02-4.75421508E-05 3
3.25782349E-08-8.93393319E-12-1.50475870E+05 1.69488221E+01-1.48819284E+05 4
84887-18-3
PFO3+ Phosphoric Trifluoride cation F3P=O SIGMA=3 STATWT=2 IA=18.1593
IB=19.0766 IC=19.6627 Nu=1141,1128,1054,831,420,398,381,274,54.3 HF298=-8.142
+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.30%.
POF3+ T 8/16P 1.O 1.F 3.E -1.G 298.150 6000.000 B 103.96782 1
1.05421220E+01 2.51900347E-03-9.86776920E-07 1.68482000E-10-1.04788650E-14 2
-4.69226445E+03-2.44936879E+01 3.06894942E+00 2.77021515E-02-3.41000554E-05 3
2.03412004E-08-4.77989425E-12-2.86220292E+03 1.29707649E+01-9.79251934E+02 4
7647-19-0
PF5 SIGMA=6 STATWT=1 IA=23.3062 IB=27.6902 IC=27.8009 NU=1021(2),995,783,
668,543,503.3(2),479.4,476,176,171 HF298=-1558.05+/-8. kJ REF=Burcat G3B3
{HF298=-1593.3+/-1.3 kJ REF=Gurvich 89 HF298=-1594.409+/-2.9 kJ REF=JANAF 69}
PF5 T 8/16P 1.F 5. 0. 0.G 200.000 6000.000 B 125.96578 1
1.31667125E+01 2.92982912E-03-1.15391475E-06 1.97707307E-10-1.23260680E-14 2
-1.92073223E+05-4.08843664E+01 1.50687394E-01 5.27808537E-02-7.67619203E-05 3
5.35230981E-08-1.45647108E-11-1.89200912E+05 2.28430935E+01-1.87389332E+05 4
13967-14-1
PH SIGMA=1 T0(STATWT)=0(3),7650(2),15150(1),29560(6),38110(2),57490(1)
BE=8.412 WE=2380 WEXE=55 ALFAE=0.28 REF=JANAF Polynomials calculated from
original Gurvich tables HF298=230.7+/-33.5 kJ HF0=231.698 kJ (HF298=237.57 kJ
REF=Ricca & Bauschlicher Chem Phys Letters 285,(1998),455; HF298=253.55 kJ
REF=JANAF; HF298=236.8+/-4.2 kJ REF=Haworth & Bacskay JCP 117,(2002),11175)
PH tpis89P 1.H 1. 0. 0.G 200.000 6000.000 B 31.98170 1
3.19038459E+00 9.44379562E-04-1.75369338E-07 2.21554014E-11-1.74345542E-15 2
2.67435431E+04 5.14131630E+00 3.55305265E+00-2.82506559E-04-3.86398145E-08 3
2.02508720E-09-1.27718672E-12 2.67030973E+04 3.44583231E+00 2.77529408E+04 4
12339-19-4
PH+ cation T0=0 STATWT=2 We=2299.6 Be=8.351 De=4.16E-4
T0=26221. We=1398.76 Be=6.9833 De=6.28E-4 REF=Huber &
Herzberg estim 1977 HF298=1224.9 kJ REF=Ricca & Bauschlicher Chem. Phys Lett.
285,(1998),455. Max Lst Sq Error Cp @ 1300 K 0.24%.
PH+ T 6/13P 1.H 1.E -1. 0.G 298.150 6000.000 B 31.98115 1
2.96403672E+00 1.39974791E-03-5.10738115E-07 8.27186028E-11-4.81893541E-15 2
1.46389427E+05 5.94729270E+00 3.71558904E+00-1.53854504E-03 3.21879763E-06 3
-1.58909480E-09 1.24199349E-13 1.46255993E+05 2.35429481E+00 1.47320768E+05 4
23841-34-1
PH- cation SIGMA=1 STATWT=2 We=2167.6 Be=8.1204 De=4.16E-4 HF298=33.149
+/-2 kcal REF=Burcat G3B3 {HF298=31.52 kcal REF=Ricca & Bauschlicher Chem.
Phys Lett. 285,(1998),455.; HF298=32.74+/-8. kcal REF=Zittel & Linenberger JCP
PH- T 7/13P 1.H 1.E 1. 0.G 298.150 6000.000 B 31.98225 1
3.04604465E+00 1.34091716E-03-4.92110843E-07 8.05128983E-11-4.86247139E-15 2
1.57101897E+04 5.48577449E+00 3.77772780E+00-2.09165598E-03 4.83360561E-06 3
-3.25225352E-09 7.03077495E-13 1.56111579E+04 2.13513843E+00 1.66811293E+04 4
13765-43-0
PH2 Phosphino Radical SIGMA=2 STATWT=2 IA=0.3124 IB=0.3521 IC=0.6645
Nu=2383,2371,1154 T0=18276.6 SIGMA=2 STATWT=2 HF298=135.47 kJ HF0=139.33+/-8
kJ REF=Burcat G3B3 calc {HF298=133.18 kJ REF=Ricca & Bauschlicher Chem Phys
Letters 285,(1998),455; HF298=119.553 kJ REF=Gurvich 89; HF298=125.94 kJ
REF=JANAF 63; HF298=131.8+/-4.2 kJ REF=Haworth & Bacskay JCP 117,(2002),11175}
PH2 A 5/05P 1.H 2. 0. 0.G 200.000 6000.000 B 32.98964 1
3.21773792E+00 3.49542717E-03-1.29980152E-06 2.17194645E-10-1.32490322E-14 2
1.51316700E+04 6.15415960E+00 4.16964428E+00-2.45830485E-03 1.00971169E-05 3
-8.78319734E-09 2.59205016E-12 1.50866950E+04 2.18270208E+00 1.62936842E+04 4
12339-26-3
PH2+ Phosphonium Cation SIGMA=2 STATWT=1 IA=0.309 IB=0.3547 IC=0.6637
Nu=2436,2419,1165 HF298=1089.1+/-8 kJ thermal electron REF=Burcat G3B3
{HF298=259.76 kcal REF=Ricca & Bauschlicher Chem. Phys Lett. 285,(1998),455.}
PH2+ T 9/16P 1.H 2.E -1. 0.G 298.150 6000.000 B 32.98909 1
3.19556778E+00 3.45129440E-03-1.25340683E-06 2.03647174E-10-1.22399532E-14 2
1.29842208E+05 5.61295821E+00 4.05213937E+00-1.53466632E-03 7.54914234E-06 3
-6.06469563E-09 1.58294282E-12 1.29792483E+05 1.97130933E+00 1.30987875E+05 4
13937-34-3
PH2- Phosphonium anion SIGMA=2 STATWT=1 IA=0.3223 IB=0.3594 IC=0.6817
Nu=2222.1,2217.8,1116.4 HF298=7.07+/-8 kJ thermal electron REF=Burcat G3B3
{HF298=-9.265 kJ REF=McBride 01 after Gurvich's estimate; HF298=3.18 kJ
REF=Ricca & Bauschlicher Chem Phys Letters 285,(1998),455} Max Lst Sq Error Cp
@ 1300 K 0.51%.
PH2- T 9/16P 1.H 2.E 1. 0.G 298.150 6000.000 B 32.99019 1
3.43564967E+00 3.32288596E-03-1.22834423E-06 2.01969984E-10-1.22411030E-14 2
-4.09173488E+02 4.22216065E+00 4.15068447E+00-2.47231283E-03 1.07371013E-05 3
-9.46298523E-09 2.76743257E-12-3.54786669E+02 1.62208456E+00 8.50320704E+02 4
7803-51-2
PH3 PHOSPHINE RRHO SIGMA=3 STATWT=1 IA=IB=0.6264 IC=0.7201 NU=2328(2),
2323,1122(2),992 REF=JANAF HF298=11.786+/-8 kJ HF0=19.75 kJ REF=Burcat G3B3
{HF298=5.439+/-1.7 kJ REF=JANAF; HF298=3.77+/-4.2 kJ REF=Haworth & Bacskay
JCP 117,(2002),11175} Max Lst Sq Error Cp @ 1300 K 0.62%.
PH3 RRHO A 6/05P 1.H 3. 0. 0.G 200.000 6000.000 B 33.99758 1
3.71229298E+00 5.85959002E-03-2.16607791E-06 3.56195511E-10-2.15913467E-14 2
-1.88863997E+02 1.92781913E+00 4.17009763E+00-5.06487157E-03 2.86027846E-05 3
-3.13123782E-08 1.13447768E-11 2.03144445E+02 2.02004617E+00 1.41752190E+03 4
12339-19-4
PH3+ Cation SIGMA=3 STATWT=2 IA=IB=0.5255 IC=0.91789 Nu=2588(2),2510,
1054.4(2),749 HF298=971.73+/-8 kJ thermal electron REF=Burcat G3B3
{HF298=229.84 kcal REF=Ricca & Bauschlicher Chem. Phys Lett. 285,(1998),455.}
PH3+ T10/11P 1.H 3.E -1. 0.G 298.150 6000.000 B 33.99703 1
3.72525422E+00 5.64407717E-03-2.03899531E-06 3.30158345E-10-1.97978711E-14 2
1.14632616E+05 2.87803531E+00 2.49087695E+00 9.17665435E-03-7.25623414E-06 3
4.81735417E-09-1.58795478E-12 1.15031617E+05 9.37716094E+00 1.16126807E+05 4
N/A
PH3- Phosphine anion SIGMA=3 STATWT=2 IA=0.4059 IB=0.8666 IC=1.1350
Nu=2246,1418,1223,995,781,759 HF298=160.87+/-8. kJ thermal electron
PH3- Phosphine T 9/16P 1.H 3.E 1. 0.G 298.150 6000.000 B 33.99813 1
5.81648292E+00 4.08966491E-03-1.55785298E-06 2.61292713E-10-1.60566528E-14 2
1.70226630E+04-9.58901016E+00 1.97052950E+00 1.12603612E-02-1.48639384E-06 3
-6.65970184E-09 3.50873588E-12 1.82847387E+04 1.11972690E+01 1.93481035E+04 4
16749-13-6
PH4+ Phosphonium cation SIGMA=12 STATWT=1 IA=IB=IC=0.87453 Nu=2617(3),2559,
1149(2),993(3) HF298=769.973+/-8. kJ Thermal Electron REF=Burcat G3B3 Max
PH4+ Phosphonium T 2/16P 1.H 4.E -1. 0.G 298.150 6000.000 B 35.00497 1
3.70553241E+00 8.41140722E-03-3.05164612E-06 4.95605502E-10-2.97829845E-14 2
9.08488755E+04 3.08760625E-01 1.96756286E+00 9.45443142E-03 2.28359085E-06 3
-7.03411783E-09 2.85964874E-12 9.15914651E+04 1.03911361E+01 9.26059383E+04 4
17739-47-8
PN PHOSPHORUS NITRIDE SIGMA=1 STATWT=1 BE=0.7862 WE=1337.24 WEXE=6.983
ALFAE=0.00557 REF=JANAF 62 Polynomial calculated directly from Gurvich's table
HF298=171.487+/-15. kJ REF=B.McBride NASA TP-2002-211556 {HF298=104.78+/-5.0
PN tpis89P 1.N 1. 0. 0.G 200.000 6000.000 B 44.98050 1
3.71814087E+00 7.93893614E-04-2.85987246E-07 4.47442178E-11-2.26150869E-15 2
1.93881074E+04 3.77149804E+00 3.75686405E+00-3.22492779E-03 1.23568469E-05 3
-1.36896005E-08 5.06934731E-12 1.95637813E+04 4.51162485E+00 2.06250645E+04 4
64285-31-0
PN+ Phosphorous nitride cation SIGMA=1 STATWT=2 WeXe=1347.38 Be=0.7893
HF298=1334.964+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq error Cp @
1300 K 0.25%.
PN+ T 8/16P 1.N 1.E -1. 0.G 298.150 6000.000 D 44.97995 1
3.69282694E+00 8.08525352E-04-3.12383079E-07 5.28622534E-11-3.26775157E-15 2
1.59332174E+05 4.60385582E+00 3.56321041E+00-1.72691772E-03 8.21563178E-06 3
-9.08981575E-09 3.27645499E-12 1.59516566E+05 5.99827936E+00 1.60558349E+05 4
219678-22-5
PN- Phosphorous nitride anion SIGMA=1 STATWT=2 WeXe=1124.07 Be=0.70708
1300 K 0.20%.
PN- T 8/16P 1.N 1.E 1. 0.G 298.150 6000.000 D 44.98105 1
3.89537366E+00 6.14095477E-04-2.39217316E-07 4.06930005E-11-2.52440651E-15 2
1.78676525E+04 3.61685180E+00 3.15914511E+00 1.15110044E-03 2.63040954E-06 3
-4.54402037E-09 1.91178570E-12 1.81421526E+04 7.78038036E+00 1.91503769E+04 4
14452-66-5
PO SIGMA=1 T0(STATWT)=0(2),224(2),30696(2),32884(4),38055(4),40485(2),43629(2),
47251(2),48580(4) BE=0.7337 WE=1233.3 WEXE=6.56 ALFAE=0.0056 REF=JANAF71
Polynomial calculated from Gurvich's 89 table HF298=-27.858+/-3. kJ
REF=B. McBride {HF298=-29.597+/-4.2 kJ REF=old McBride; HF298=-31.8+/-4.2
kJ} (JANAF'S HF298=23.55 kJ is erroneous). Max Lst Sq Error Cp @ 700 K 0.23%
PO tpis89P 1.O 1. 0. 0.G 200.000 6000.000 B 46.97316 1
3.86757788E+00 6.83996297E-04-2.62475755E-07 4.50525887E-11-2.52440766E-15 2
-4.60328673E+03 4.40409641E+00 4.62538354E+00-7.03698172E-03 2.01581097E-05 3
-2.11397303E-08 7.72484534E-12-4.55674345E+03 1.80979747E+00-3.35049053E+03 4
74392-19-1
PO+ Phosphorus Monoxide cation SIGMA=1 STATWT=1 We=1427. WEXE=5. Be=0.7707
HF298=785.860+/-8 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.26%
PO+ Pmonoxide cat T 6/16P 1.O 1.E -1. 0.G 298.150 6000.000 C 46.97261 1
3.62928597E+00 8.67948199E-04-3.34375002E-07 5.64796567E-11-3.48701339E-15 2
9.33108293E+04 4.35227987E+00 3.65969995E+00-2.33837721E-03 9.21459889E-06 3
-9.75418963E-09 3.43411981E-12 9.34657327E+04 4.98484742E+00 9.45166943E+04 4
12186-90-2
PO- anion Directly calculated from Gurvic's 1989 tables HF298=-140.067+/-1. kJ
REF=B. McBride from Gurvich's data Max Lst Sq Error Cp @ 1300 K 0.15%.
PO- tpis89P 1.O 1.E 1. 0.G 298.150 6000.000 B 46.97371 1
3.66547990E+00 9.88370928E-04-2.59040662E-07 2.90969167E-11-1.12535384E-15 2
-1.80117162E+04 5.49926516E+00 2.88064703E+00 3.43220334E-03-2.32877458E-06 3
-5.00818417E-11 4.88787786E-13-1.78370761E+04 9.41564780E+00-1.68461033E+04 4
12164-97-5
PO2 SIGMA=2 STATWT=2 A=3.48398 B=0.28681 C=0.26423 NU=1328,1076,397
REF=CCCBDB.NIST.gov HF298=-283.491+/-8 kJ REF=Burcat G3B3 carthesian coordin
from CCCBDB {HF0=-278.+/-10 kJ REF=Gurvich 89; HF298=-314.524 kJ REF=JANAF 62;
HF298=-291.6+/-6.3 kJ REF=Haworth & Bacskay JCP 117,(2002),11175} Max Lst Sq
Error Cp @ 1300 K 0.27%
PO2 T08/16P 1.O 2. 0. 0.G 200.000 6000.000 B 62.97256 1
5.62347412E+00 1.39682307E-03-5.43943389E-07 9.25177357E-11-5.73915651E-15 2
-9.71292498E+03-2.24568075E+00 3.80192092E+00 3.00617976E-03 6.28860568E-06 3
-1.16739563E-08 5.14038231E-12-9.06117226E+03 7.94715943E+00-7.75909777E+03 4
20499-58-5
PO2- anion T0=0 SIGMA=2 STATWT=1 IA=1.5502 IB=9.1591 IC=10.7094 Nu=1216,
1054,464 HF298=-625.25+/-8. kJ thermal electron REF=Burcat G3B3 {HF0=-588.
+/-30. kJ REF=B.McBride from Gurvich's 89 estimated data} Max Lst Sq Error
Cp @ 1300 K 0 30%.
PO2- T08/16P 1.O 2.E 1. 0.G 298.150 6000.000 B 62.97311 1
5.64587418E+00 1.37880494E-03-5.37990760E-07 9.16200089E-11-5.68825198E-15 2
-7.71665823E+04-2.98812120E+00 3.01058373E+00 7.91238716E-03-4.87929080E-06 3
-5.92094705E-10 1.12103473E-12-7.64053989E+04 1.07991122E+01-7.51998614E+04 4
12651-01-3
PO3 SIGMA=3 STATWT=2 IA=8.894 IB=909 IC=17.8033 Nu=1095,1092,1001,410,
160.5,158 REF=Burcat G3B3 HF298=-107.7+/-2. kcal REF=Haworth & Bacskay JCP
117,(2002),11175 {HF298=-104.5+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp
@ 1300 K 0.24%.
PO3 T11/12P 1.O 3. 0. 0.G 200.000 6000.000 D 78.97196 1
8.23656335E+00 1.80275397E-03-7.05110218E-07 1.20266442E-10-7.47469163E-15 2
-5.70566922E+04-1.36530463E+01 4.76937251E+00 7.84394344E-03 3.34334625E-06 3
-1.31052242E-08 6.59556089E-12-5.59738160E+04 4.98977980E+00-5.41964349E+04 4
1443233-67-7
PO3+ Phosphorus trioxo cation SIGMA=3 STATWT=1 IA=3.8771 IB=13.885 IC=17.762
Nu=1512,981,916,513,317,292 HF298=790.317+/-8 kJ thermal electron REF=Burcat
PO3+ T 9/16P 1.O 3.E -1. 0.G 298.150 6000.000 B 78.97141 1
7.87571070E+00 2.15306054E-03-8.37985296E-07 1.42494909E-10-8.83829416E-15 2
9.22788469E+04-1.39129672E+01 2.94345912E+00 1.80551164E-02-2.08290892E-05 3
1.18417350E-08-2.68677881E-12 9.35345499E+04 1.10210543E+01 9.50527451E+04 4
15389-19-2
PO3- Methaphosphate anion SIGMA=3 STATWT=1 IA=IB=9.024 IC=18.0488
Nu=1273.1(2),985,478(2),459 HF298=-930.37+/-8 kJ thermal electron REF=Burcat
PO3- T 9/16P 1.O 3.E 1. 0.G 298.150 6000.000 B 78.97251 1
7.65426151E+00 2.38834686E-03-9.31989648E-07 1.58737788E-10-9.85643696E-15 2
-1.14670230E+05-1.32838268E+01 2.15517477E+00 1.93168264E-02-2.05605825E-05 3
1.02309518E-08-1.88287042E-12-1.13235969E+05 1.46991843E+01-1.11897153E+05 4
14066-20-7
H2PO4- Phosphorous acid anion SIGMA=1 STATWT=1 IA=17.5955 IB=19.2289
IC=19.5186 Ir(OH)=0.13438 ROSYM=1 V(3)=2100. cm-1 Nu=3764(2),2335,1104,1076,
1058.5,793,748,492,484,416,363,309,293,[167.6 internal rotation]
HF298=-1277.667+/-8. kJ thermal electron REF=Burcat G3B3 {HF298=-1225.8+/-24.
kJ REF=Keesee & Cestelman JACS 111(25),(1989),9045 thermal electron} Max Lst
Sq Error Cp @ 1300 K 0.24%.
H2PO4- T 8/16P 1.O 4.H 2.E 1.G 298.150 6000.000 B 96.98779 1
1.26159658E+01 4.95204668E-03-1.72533290E-06 2.73709209E-10-1.62150472E-14 2
-1.58283394E+05-3.71139025E+01-2.44865555E-01 5.25675884E-02-7.06949334E-05 3
4.64478587E-08-1.19754744E-11-1.55392152E+05 2.61932637E+01-1.53667143E+05 4
N/A
HPO4 Phosphoric acid biradical SIGMA=1 STATWT=2 IA=12.6708 IB=17.1479
IC=22.9060 Nu=3747,1377,1100,1030,880,803,633,416,413,407,369,211
HPO4 HF298=-15 T 8/16P 1.O 4.H 1. 0.G 200.000 6000.000 B 95.97930 1
1.10817411E+01 4.34630536E-03-1.56210723E-06 2.52850737E-10-1.51829599E-14 2
-8.13152148E+04-2.87942085E+01 1.22974497E+00 3.95971520E-02-5.04406094E-05 3
3.11403337E-08-7.42301420E-12-7.90361123E+04 2.00055047E+01-7.72970992E+04 4
14066-19-4
HPO4-- Phosphate hydrogen bianion SIGMA=3 STATWT=1 IA=17.4888 IB=18.7955
IC=19.3225 Nu=3700,1181,1152,1008.5,924,635,525,491,181,346,340.5,315.5
HF298=-911.188+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @
1300. K 0.26%.
HPO4-- bianion T 8/16P 1.H 1.O 4.E 2.G 298.150 6000.000 95.98040 1
1.12942449E+01 4.15841542E-03-1.49439315E-06 2.41860806E-10-1.45215731E-14 2
-1.13653390E+05-3.17925291E+01 4.29134477E-01 4.60943698E-02-6.57697668E-05 3
4.62217489E-08-1.27898800E-11-1.11271032E+05 2.13299375E+01-1.09590102E+05 4
14265-44-2
PO4--- Phosphate-3 tripleanion SIGMA=3 STATWT=2 IA=18.1053 IB=18.108
IC=18.11294 Nu=962.2(3),816,538.3(3),378(2) HF298=-31.365+/-8. kJ REF=Burcat
G3B3 Thermal electron [HF298=-3.053+/-8 kcal Stationary electron Max Lst Sq
Error Cp @ 1200 K 0.31%.
PO4--- tripleanionT 9/16P 1.O 4.E 3. 0.G 298.150 6000.000 B 94.97301 1
1.05984292E+01 2.48380180E-03-9.78291500E-07 1.67618648E-10-1.04501582E-14 2
-7.57352453E+03-2.77966132E+01-5.49614269E-01 4.58128907E-02-6.82390823E-05 3
4.90991980E-08-1.38622842E-11-5.13228997E+03 2.66650814E+01-3.77232092E+03 4
12281-36-6
PS Calculated directly from Gurvich's 89 table HF298=38.2+/-0.5 kcal
{HF298=150.+/-12. kJ REF=B. McBride from Gurvich;s data} Max Lst Sq Error Cp
@ 400 K 0.072%
PS T 5/12P 1.S 1. 0. 0.G 200.000 6000.000 C 63.03976 1
4.27308119E+00 3.63866675E-04-1.81261136E-07 4.09756831E-11-2.62110962E-15 2
1.79184362E+04 3.66383770E+00 3.46869778E+00 4.49700703E-03-8.42504553E-06 3
7.47110649E-09-2.51772446E-12 1.80496656E+04 7.36113888E+00 1.92228766E+04 4
N/A
PT Tritium Phosphor Radical SIGMA=1 STATWT=3 B0=2.9714 We=1394.38
HF298=54.475+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.24%
PT TritiumPhosphorT12/10P 1.H 1. 0. 0.G 200.000 6000.000 D 33.9898 1
3.65324944E+00 8.45381506E-04-3.25993761E-07 5.50980332E-11-3.40315794E-15 2
2.61978873E+04 3.38893984E+00 3.77519908E+00-3.24896935E-03 1.17796237E-05 3
-1.26607857E-08 4.57926434E-12 2.63503447E+04 3.68104473E+00 2.74127279E+04 4
12185-09-0
P2 Calculated directly from Gurvich's 89 table. HF298=144.8=/-2.0 kJ
REF=Gurvich 89 {SIGMA=2 STATWT=1 BE=0.30327 WE=780.43 WEXE=2.804
ALFAE=0.00142 HF298=143.65+/-2.1 kJ REF=JANAF 61; HF298=143.9+/-4.2 kJ
REF=Haworth & Bacskay JCP 117,(2002),11175} Max Lst Sq Error Cp @ 400 K 0.18%
P2 tpis89P 2. 0. 0. 0.G 200.000 6000.000 B 61.94752 1
4.03697036E+00 6.51554887E-04-3.19761319E-07 6.73955764E-11-3.88513853E-15 2
1.60308763E+04 2.91119457E+00 2.96059558E+00 3.85561096E-03-2.87397939E-06 3
-3.19975727E-10 8.10022949E-13 1.62906903E+04 8.34522787E+00 1.73191204E+04 4
87454-24-8
P2H Diphosphenyl radical SIGMA=1 STATWT=2 IA=0.3253 IB=10.7501 IC=11.0755
Nu=2269,681,606 HF298=223.873+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @
1300 K 0.29%.
P2H radical T 8/16P 2.H 1. 0. 0.G 200.000 6000.000 B 62.95546 1
5.03317447E+00 1.84912155E-03-6.87614538E-07 1.13538036E-10-6.90255081E-15 2
2.52353374E+04 1.28435545E+00 2.58721758E+00 1.27453343E-02-2.09353126E-05 3
1.77648314E-08-5.86075370E-12 2.57403675E+04 1.29877617E+01 2.69256141E+04 4
12339-20-7
P2H+ Diphosphene cation SIGMA=1 STATWT=1 IA=0.2705 IB=9.8284 IC=10.0989
Nu=1797,911,736 HF298=1031.9+/-8 kJ Thermal Electron REF=Burcat G3B3
{HF298=1002.+/-17. kJ Thermal electron REF=O'Hair, DePuy et al Inorg Chem 31.
(1992),2092 exper} Max Lst Sq Error Cp @ 1300 K 0.57%.
P2H+ cation T 8/16P 2.H 1.E -1. 0.G 298.150 6000.000 B 62.95491 1
5.08880447E+00 1.89170026E-03-7.25924171E-07 1.22327795E-10-7.54093580E-15 2
1.22302766E+05-3.23689760E-01 2.80892471E+00 7.67641205E-03-5.52424175E-06 3
1.22369914E-09 1.84573264E-13 1.22975963E+05 1.16244563E+01 1.24108336E+05 4
141171-05-3
P2H- DiPhosphene anion Sigma=1 STATWT=1 IA=0.3196 IB=11.0656 IC=11.3852
Nu=1952,837,596 HF298=70.006+/-8. kJ thermal electron REF=Burcat G3B3
{HF298=69.+/-20. kJ thermal electron REF=O'Hair, DePuy et al Inorg Chem 31.
(1992),2092 exper} Max Lst Sq Error Cp @ 1300 K 0.33%.
P2H- anion T 8/16P 2.H 1.E 1. 0.G 298.150 6000.000 B 62.95601 1
5.12308418E+00 1.83001966E-03-6.95971310E-07 1.16609999E-10-7.16066012E-15 2
6.64822956E+03-8.61585869E-02 2.84677051E+00 9.39894619E-03-1.13011262E-05 3
7.58720661E-09-2.16521526E-12 7.23909335E+03 1.14210248E+01 8.41973851E+03 4
41916-72-7
P2H2 Diphosphene trans HP=PH SIGMA=2 STATWT=1 IA=0.6542 IB=11.2294
IC=11.8835 Nu=2362,2345,994,783,706,613 HF298=30.205+/-2 kcal REF=Burcat G3B3
{HF298=29+/-7. kcal REF=O'Hair, DePuy et al Inorg. Chem 31,(1992),2092} Max
Lat Sq Error Cp @ 6000 K 0.43%.
P2H2 G3B3 calc T 8/16P 2.H 2. 0. 0.G 200.000 6000.000 B 63.96340 1
5.62318628E+00 4.09960875E-03-1.52095437E-06 2.50754731E-10-1.52285660E-14 2
1.30861619E+04-3.87951008E+00 2.00161572E+00 1.54905595E-02-1.51841573E-05 3
7.31614102E-09-1.18679205E-12 1.40346242E+04 1.45158259E+01 1.51996594E+04 4
12339-27-4
P2H2+ Diphosphene cation HP=PH+ SIGMA=2 STATWT=2 IA=0.5853 IB=10.9668
IC=11.5521 Nu=2426,2417,893,636,411,265 HF298=1058.485+/-8. kJ thermal electro
P2H2+ cation G3B T 8/16P 2.H 2.E -1. 0.G 298.150 6000.000 B 63.96285 1
6.07017515E+00 3.60227572E-03-1.31782103E-06 2.15225292E-10-1.29847884E-14 2
1.25202260E+05-4.35956856E+00 3.05147618E+00 1.73720103E-02-2.75481714E-05 3
2.34459454E-08-7.76439011E-12 1.25822142E+05 1.00325838E+01 1.27303353E+05 4
87678-57-7 trans or 107596-48-5

P2H2- Diphosphene anion HP=PH- SIGMA=2 STATWT=2 IA=0.6652 IB=12.6555
IC=13.3207 Nu=2264,2245,935.5,856,492,452 HF298=25.777+/-8 kJ thermal electron
REF=Burcat G3B3 Max Lst Sq Error cp @ 1300 K 0.41%.
P2H2- anion G3 T 8/16P 2.H 2.E 1. 0.G 298.150 6000.000 B 63.96395 1
6.06249079E+00 3.70554987E-03-1.37872955E-06 2.27732323E-10-1.38480669E-14 2
9.21549803E+02-4.88174721E+00 2.24236055E+00 1.93814113E-02-2.88932751E-05 3
2.34426212E-08-7.56992262E-12 1.78275719E+03 1.37389113E+01 3.10024283E+03 4
13445-50-6
H4P2 H2P-PH2 SIGMA=4 STATWT=1 A0=2.1468 IA=1.3056 IB=14.8952 IC=15.0074
Nu=2410,2395.3(2),2388,1337,1132,931,891,658,643.5,428,112 HF298=9.28+/-2 kcal
REF=Burcat G3B3 {HF298=4.9+/-2 kcal REF=Haworth & Bacskay JCP 117,(2002),
11165 CCSD(T)/CBS} Max Lst Sq Error Cp @ 1300 K 0.55%.
P2H4 H2P-PH2 T 8/16P 2.H 4. 0. 0.G 200.000 6000.000 B 65.97928 1
7.09300138E+00 8.28702882E-03-3.06107183E-06 5.03183002E-10-3.04955054E-14 2
1.76138178E+03-1.17824056E+01 2.54332182E+00 1.94594996E-02-1.13850132E-05 3
7.87633533E-10 1.38620412E-12 3.14502052E+03 1.21861756E+01 4.66985066E+03 4
86676-97-3
P2H4+ BiPhosphine H2P-PH2+ cation SIGMA=4 STATWT=2 IA=1.2179 IB=13.8832
IC=14.2761 Nu=2519,2511,2485,2481,1089.5,1081,842,830.5,591,476,434,284
1300 K 0.52%.
P2H4+ H2P-PH2+ T 8/16P 2.H 4.E -1. 0.G 298.150 6000.000 B 65.97873 1
7.21460073E+00 8.04836805E-03-2.94361602E-06 4.80699902E-10-2.89999992E-14 2
1.05879261E+05-1.22275661E+01 1.05458101E+00 3.27143023E-02-4.52084587E-05 3
3.53912151E-08-1.11805870E-11 1.07297283E+05 1.79418882E+01 1.08731002E+05 4
109232-95-3
P2H4- Biphosphine anion H2P-PH2- SIGMA=4 STAYWT=2 IA=1.3339 IB=28.7429
IC=28.8308 Nu=2329.5,2320,2314,2311,1128(2),407,370,288.5,259.5,120,66
1300 K 0.46%.
P2H4- H2P-PH2- T 8/16P 2.H 4.E 1. 0.G 298.150 6000.000 B 65.97983 1
8.37049846E+00 7.06318358E-03-2.59990622E-06 4.26323238E-10-2.57912441E-14 2
4.67283713E+03-1.31078102E+01 6.59481214E+00 1.24956343E-02-1.24165458E-05 3
1.05968401E-08-4.03643292E-12 5.26401041E+03-3.75344648E+00 7.69498142E+03 4
1314-24-5
P2O3 SIGMA=1 STATWT=1 IAIBIC=16000. Nu=1500,1300,1100,650,500,300,250(2),200
HF0=-677.+/-15. kJ REF=Gurvich 89 estimate Max Lst Sq Error Cp @ 1300 K 0.34%
P2O3 tpis89P 2.O 3. 0. 0.G 200.000 6000.000 D 109.94572 1
1.01672251E+01 2.86631097E-03-1.11444324E-06 1.89380310E-10-1.17410794E-14 2
-8.59087483E+04-2.20894301E+01 3.92738024E+00 2.44403490E-02-3.23256516E-05 3
2.27759324E-08-6.72127799E-12-8.43569171E+04 9.19399061E+00-8.23434302E+04 4
12137-38-1
P2O4 SIGMA=4 STATWT=1 IAIBIC=44000. Nu=1500,1300,1100(2),650(2),500,400,
300,250(2),200 HF0=-923.+/-25. kJ REF=Gurvich's 89 estimate Max Lst Sq Error
Cp @ 1300 K 0.36%
P2O4 tpis89P 2.O 4. 0. 0.G 200.000 6000.000 D 125.94512 1
1.22628422E+01 3.79641696E-03-1.47957553E-06 2.51809765E-10-1.56276730E-14 2
-1.16718443E+05-3.47022885E+01 2.79393161E+00 3.65928671E-02-4.77255818E-05 3
3.19497174E-08-8.79506861E-12-1.14401011E+05 1.26620725E+01-1.12304228E+05 4
1314-56-3
P2O5 SIGMA=2 STATWT=1 IAIBIC=80000. Nu=1500(2),1200,1150,650,520(2),500,
450,350,250(2)40(2) HF0=-1114+/-30. kJ REF=Gurvich's 89 estimate Max Lst Sq
Error Cp @ 1200 K 0.36%
P2O5 tpis89P 2.O 5. 0. 0.G 200.000 6000.000 D 141.94452 1
1.47929316E+01 4.25973000E-03-1.65698286E-06 2.81669070E-10-1.74669910E-14 2
-1.40441161E+05-4.28494697E+01 3.59950345E+00 4.79944516E-02-7.40381275E-05 3
5.89569979E-08-1.88529447E-11-1.37889782E+05 1.20782698E+01-1.35229900E+05 4
55030-78-9
P3 Triphosphorus SIGMA=2 STATWT=4 IB=39. Nu=810,470,260(2) HF298=210+/-20.
kJ REF=Gurvich's 89 estimate Max Lst Sq Error Cp @ 1200 K 0.15%
P3 tpis89P 3. 0. 0. 0.G 200.000 6000.000 D 92.92128 1
6.93607539E+00 5.88515133E-04-2.33058900E-07 4.00740295E-11-2.50455141E-15 2
2.30287346E+04-8.31856956E+00 2.66259478E+00 2.07828200E-02-3.84306101E-05 3
3.33177339E-08-1.10034375E-11 2.38183514E+04 1.17637393E+01 2.52570506E+04 4
N/A
P3O6 calculated from Gurvic's 89 estimated table. HF0=-1557+/-35. kJ
REF=Gurvich 89 Max Lst sq Error Cp @ 1200 K 0.30%
P3O6 tpis89P 3.O 6. 0. 0.G 200.000 6000.000 D 188.91768 1
2.10155150E+01 5.63932894E-03-2.21376305E-06 3.78516903E-10-2.35660548E-14 2
-1.97123258E+05-7.87318554E+01-2.06431541E+00 9.67337817E-02-1.47414295E-04 3
1.09685641E-07-3.21447802E-11-1.92093014E+05 3.37983735E+01-1.89509788E+05 4
12185-10-3
P4 tetrahedral SIGMA=12 STATWT=1 IA=IB=IC=25.2936 NU=606.5,464.5(3),367.2(2)
REF=Gurvich 89 & Elke Goos G3B3 HF298=17.909+/-2. kcal REF=Elke Goos G3B3
{HF298=58.9+/-0.4 kJ REF=Gurvich89 & JANAF61; HF298=12.1+/-2.5 kcal
REF=Haworth & Bacskay JCP 117,(2002),11175 probably not tetrahedral} Max Lst Sq
Error Cp @ 400 K 0.36%
P4 T 1/11P 4. 0. 0. 0.G 200.000 6000.000 123.89504 1
9.22671009E+00 8.14519191E-04-3.24349769E-07 5.59737537E-11-3.50701407E-15 2
6.03160859E+03-1.96156474E+01 6.15302237E-01 4.56182977E-02-9.16576233E-05 3
8.40353822E-08-2.88420126E-11 7.45840070E+03 1.99491992E+01 9.01210727E+03 4
10248-58-5
P4O6 (P2O3)2 SIGMA=12 STATWT=1 IAIBIC=460000.E-117 NU=959(3),832(3),691(2),
642(3),620,562,408(3),305(3),285(2),283(3) HF298=-1606+/-40 kJ REF=Gurvich 89
{HF298=-2144.519+/-33.5 kJ REF=Lewis; JANAF's HF298=-2214.31 is erroneous).
P4O6 tpis89P 4.O 6. 0. 0.G 200.000 6000.000 B 219.89144 1
2.32308389E+01 4.95453086E-03-1.95673327E-06 3.35858291E-10-2.09647631E-14 2
-2.01421329E+05-9.36024198E+01-4.44227272E+00 1.21715322E-01-1.99631063E-04 3
1.56542691E-07-4.76411471E-11-1.95764841E+05 3.94691382E+01-1.93156301E+05 4
12065-80-4
P4O7 calculated from Gurvich's 89 estimated table. HF0=-1959.+/-15. kJ
REF=Gurvich 89 Max Lst Sq Error Cp @ 1200 K 0.33 %
P4O7 tpis89P 4.O 7. 0. 0.G 200.000 6000.000 D 235.89084 1
2.49582273E+01 6.23802408E-03-2.45477117E-06 4.20381147E-10-2.62003150E-14 2
-2.47681913E+05-1.01384931E+02-4.26426820E+00 1.25348400E-01-1.98095977E-04 3
1.51399615E-07-4.52521093E-11-2.41500497E+05 4.01672085E+01-2.38672880E+05 4
16752-60-6
P4O10(cr) From Gurvich's tables 1989. HF298=-3010.1+/-3.2 kJ REF=Gurvich 89
P4O10(cr) tpis89P 4.O 10. 0. 0.C 100.000 298.150 B 283.88904 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.78899881E+00 1.21144616E-01-9.45337097E-05 3
0.00000000E+00 0.00000000E+00-3.66045682E+05 6.05819457E+00-3.62029753E+05 4
P4O10(cr) tpis89P 4.O 10. 0. 0.C 298.150 699.000 B 283.88904 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 5.46189733E+00 8.07816696E-02-4.07239873E-05 3
0.00000000E+00 0.00000000E+00-3.66888920E+05-2.56119401E+01-3.62029753E+05 4
P4O10(L) tpis89P 4.O 10. 0. 0.C 699.000 6000.000 B 283.88904 1
4.45005178E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.76552391E+05-2.31170461E+02 4.45005178E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-3.76552391E+05-2.31170461E+02-3.62029753E+05 4
16752-60-6
P4O10 (P2O5)2 SIGMA=12 STATWT=1 IAIBIC=3030000. NU=1440,1390(3),1010(3),
950(3),770(2),760(3),717,573(3),553,411(3),400(3),300(2),264(3),254(2),240(3)
HF298=-2906+/-5. kJ REF=B.McBride NASA TP-2002-211556 {HF298=-2904.08+/-8.9 kJ
REF=JANAF 65} Max Lst sq Error Cp @ 1200 K 0.39%.
P4O10 tpis89P 4.O 10. 0. 0.G 200.000 6000.000 B 283.88904 1
3.01426700E+01 1.00854765E-02-3.94745098E-06 6.73666729E-10-4.18872094E-14 2
-3.60778164E+05-1.30540650E+02-3.73125048E+00 1.36258971E-01-1.93514078E-04 3
1.35987759E-07-3.80889256E-11-3.53021230E+05 3.64689846E+01-3.49536346E+05 4
7439-92-1
Pb REFERENCE ELEMENT Calculated from Gurvich's 1991 data, solid and liquid.
Pb(cr) TPIS91PB 1. 0. 0. 0.C 200.000 600.650 B 207.20000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.36014248E+00-4.31525514E-03 2.10404411E-05 3
-3.35897357E-08 1.91850988E-11-9.38593007E+02-1.07408687E+01 0.00000000E+00 4
Pb(L) TPIS91PB 1. 0. 0. 0.L 600.650 3600.000 B 207.20000 1
4.18191355E+00-9.84150979E-04 3.55339809E-07-1.75808349E-11-3.23884419E-15 2
-7.56065769E+02-1.51099545E+01 3.40679935E+00 2.03221927E-03-4.17417470E-06 3
3.08397022E-09-8.16531438E-13-5.92027769E+02-1.13377955E+01 0.00000000E+00 4
7439-92-1
Pb (gas) HF298=195.2+/-0.8 kJ HF0=195.88 REF=JANAF & Gurvich
Pb J 3/83PB 1. 0. 0. 0.G 200.000 6000.000 B 207.20000 1
4.16342379E+00-3.49637723E-03 2.28263170E-06-4.76749242E-10 3.22223800E-14 2
2.21687499E+04-2.13525305E+00 2.50229005E+00-2.44053643E-05 9.17082578E-08 3
-1.42817771E-10 7.83762196E-14 2.27314919E+04 6.84009322E+00 2.34770299E+04 4
14701-27-0
Pb+ Lead cation Calculated by B.McBride from Data of Moore NSRDS-NBS 34 1970 &
Moore NSRDS-NBS 35 Vol 1 1971. HF298=916.997 kJ Max Lst Sq Error Cp @ 6000 K
0.38%.
Pb+ g10/97PB 1.E -1. 0. 0.G 298.150 6000.000 A 207.19945 1
2.54082478E+00-3.28628264E-05-2.85602628E-08 2.30014357E-11-2.40184386E-15 2
1.09523185E+05 7.30004571E+00 2.50000496E+00-4.06556304E-08 1.18114651E-10 3
-1.45004988E-13 6.38707987E-17 1.09543328E+05 7.54195674E+00 1.10288703E+05 4
59359-31-8
Pb- Lead anion Calculated by B.McBride HF298=153.882 kJ REF=based on Hotop &
Lineberger JPCRD 14,(1985),753 Max Lst Sq Error 0.
Pb- g 9/97PB 1.E 1. 0. 0.G 298.150 6000.000 B 207.20055 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
1.77622614E+04 8.23513210E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.77622614E+04 8.23513210E+00 1.85076364E+04 4
15576-47-3
PbBr Bromyl Lead Calc. From original Tables Gurvitch 1991 with B. McBride's
correct. HF298=64.821+/-20. kJ HF0=73.805 kJ {HF298=70.92 kJ REF=JANAF 1973}
PbBr tpis91PB 1.BR 1. 0. 0.G 200.000 6000.000 B 287.10400 1
4.88335727E+00-7.86114204E-04 5.80804002E-07-1.28047000E-10 8.75460006E-15 2
6.31394151E+03 5.06201066E+00 3.91081467E+00 3.42699379E-03-7.50571408E-06 3
7.38045812E-09-2.65379783E-12 6.53082034E+03 9.77305103E+00 7.79616863E+03 4
10031-22-8
PbBr2 DiBromo Lead SIGMA=2 STATWT=1 IAIBIC=645.E-114 Nu=200,64,189
REF=Gurvich B.McBride's correct. HF298=-103.908+/-7. kJ HF0=-87.54 kJ
{HF298=-104.39 REF=JANAF 1973} Max Lst Sq Error Cp @ 400 K 0.13%.
PbBr2 tpis91PB 1.BR 2. 0. 0.G 200.000 6000.000 B 367.00800 1
6.94157005E+00 6.21326203E-05-2.48772114E-08 4.30873672E-12-2.70637013E-16 2
-1.45807339E+04 1.25545062E+00 5.86671307E+00 6.50942993E-03-1.45793024E-05 3
1.43718900E-08-5.18586713E-12-1.44328266E+04 6.01742022E+00-1.24971962E+04 4
99260-59-0
PbBr3 TriBromo Lead SIGMA=3 STATWT=2 IAIBIC=43.E-112 Nu=210,110,220(2),
90(4) REF=Gurvich 1991 HF298=-104.011+/-80. kJ HF0=-80.330 kJ Max Lst Sq
Error Cp @ 400 K 0.19%
PbBr3 tpis91PB 1.BR 3. 0. 0.G 200.000 6000.000 B 446.91200 1
9.87687123E+00 1.30906478E-04-5.24079767E-08 9.07642769E-12-5.70073979E-16 2
-1.54839306E+04-1.00395521E+01 7.63531090E+00 1.35414085E-02-3.02742328E-05 3
2.98094808E-08-1.07480912E-11-1.51742765E+04-1.01579232E-01-1.25095715E+04 4
13701-91-2
PbBr4 TetraBromo Lead SIGMA=12 STATWT=1 IAIBIC=14.E-111 Nu=210,55(2),
240(3),70(3) REF=Gurvich 1991 HF298=-182.436+/-80. kJ HF0=-152.397 kJ
PbBr4 tpis91PB 1.BR 4. 0. 0.G 200.000 6000.000 B 526.81600 1
1.28293030E+01 1.81406972E-04-7.26097179E-08 1.25732708E-11-7.89625085E-16 2
-2.58086915E+04-2.17938757E+01 9.79363830E+00 1.82325847E-02-4.05892151E-05 3
3.98579771E-08-1.43451011E-11-2.53855692E+04-8.31284551E+00-2.19418235E+04 4
13931-84-5
PbCl Chloro Lead Calc. From original Tables Gurvitch 1991 with B. McBride's
corrections. HF298=8.819+/-12. kJ HF0=10.493 kJ {HF298=15.06 kJ REF=JANAF
PbCL tpis91PB 1.CL 1. 0. 0.G 200.000 6000.000 B 242.65270 1
4.77878516E+00-5.76185892E-04 4.16285656E-07-7.78043957E-11 4.41848596E-15 2
-3.99310196E+02 4.22241249E+00 3.43346577E+00 5.91645117E-03-1.27643042E-05 3
1.23644948E-08-4.40460852E-12-1.35548782E+02 1.05680311E+01 1.06069005E+03 4
7758-95-4
PbCl2 DiChloro Lead SIGMA=2 STATWT=1 IAIBIC=56.E-114 Nu=315,100,300
REF=Gurvich 1991 + McBride's correct. HF298=-175.046+/-5. HF0=-173.5 kJ
PbCL2 tpis91PB 1.CL 2. 0. 0.G 200.000 6000.000 B 278.10540 1
6.86386584E+00 1.44418948E-04-5.77475949E-08 9.99307033E-12-6.27298781E-16 2
-2.31956081E+04-1.26438369E+00 4.67246881E+00 1.28333505E-02-2.80322378E-05 3
2.71928111E-08-9.70648954E-12-2.28783788E+04 8.53709056E+00-2.11133874E+04 4
99260-58-9
PbCl3 TriChloro Lead SIGMA=3 STATWT=2 IAIBIC=27.E-113 Nu=320,150,310(2),
140(2) REF=Gurvich 1991 HF298=-177.654+/-80. kJ HF0=-175.268 kJ Max Lst
PbCL3 tpis91PB 1.CL 3. 0. 0.G 200.000 6000.000 B 313.55810 1
9.75449943E+00 2.60511450E-04-1.04184055E-07 1.80305836E-11-1.13191790E-15 2
-2.43386827E+04-1.34988839E+01 5.73329673E+00 2.36645015E-02-5.18850552E-05 3
5.04554082E-08-1.80404257E-11-2.37606703E+04 4.46241013E+00-2.13666839E+04 4
13463-30-4
PbCl4 TetraCloro Lead SIGMA=12 STATWT=1 IAIBIC=8.E-112 Nu=331,90(2),
352(3),103(3) REF=Gurvich 1991 + McBride's correct. HF298=-327.43+/-80. kJ
HF0=-325.648 kJ {HF298=-552.41 kJ REF=JANAF 1973} Max Lst Sq Error Cp @
400 K 0.28%.
PbCL4 tpis91PB 1.CL 4. 0. 0.G 200.000 6000.000 B 349.01080 1
1.26456229E+01 3.75600343E-04-1.50109809E-07 2.59670773E-11-1.62965193E-15 2
-4.32462623E+04-2.64535498E+01 7.20271123E+00 3.15039589E-02-6.81959986E-05 3
6.57680628E-08-2.33832835E-11-4.24447601E+04-2.02928080E+00-3.93805963E+04 4
14986-72-2
PbF Fluoro Lead Calc. From original Tables Gurvitch 1991 with B. McBride's
corrections. HF298=-98.072+/-10. kJ HF0=-96.853 kJ {HF298=-80.27 kJ
PbF tpis91PB 1.F 1. 0. 0.G 200.000 6000.000 B 226.19840 1
4.62469521E+00-3.57182851E-04 2.96708600E-07-5.23626254E-11 2.70488402E-15 2
-1.33304718E+04 3.63389401E+00 2.78063887E+00 8.11843060E-03-1.57616127E-05 3
1.41586145E-08-4.78150801E-12-1.29673501E+04 1.23847920E+01-1.18909941E+04 4
7783-46-2
PbF2 DiFluoro Lead SIGMA=2 STATWT=1 IAIBIC=3430. Nu=545,170,520
REF=Gurvich 1991 + McBride's corrections. HF298=-443.427+/-11. kJ HF0=-440.305
kJ {HF298=-435.14 kJ REF=JANAF 1973} Max Lst sq Error Cp @ 700 K 0.17%.
PbF2 tpis91PB 1.F 2. 0. 0.G 200.000 6000.000 B 245.19681 1
6.64915005E+00 3.68964558E-04-1.46786420E-07 2.53152951E-11-1.58542811E-15 2
-5.54201768E+04-3.14761847E+00 3.09009719E+00 1.82755848E-02-3.56644939E-05 3
3.20090682E-08-1.08151983E-11-5.48084139E+04 1.33318334E+01-5.33317526E+04 4
41547-50-6
PbF3 TriFluoro Lead SIGMA=3 STATWT=2 IAIBIC=14000. Nu=550,520(2),240,230(2)
HF298=-489.573+/-60. kJ HF0=-485.0 kJ REF=Gurvich 1991. Max Lst Sq Error Cp
@ 700 K 0.29%
PbF3 tpis91PB 1.F 3. 0. 0.G 200.000 6000.000 B 264.19521 1
9.39298592E+00 6.39307274E-04-2.54559542E-07 4.39277645E-11-2.75218204E-15 2
-6.18612634E+04-1.60342079E+01 2.60791365E+00 3.60809169E-02-7.27567333E-05 3
6.68990558E-08-2.30122438E-11-6.07414884E+04 1.51122184E+01-5.88817156E+04 4
7783-59-7
PbF4 TetraFluoro Lead SIGMA=12 STATWT=1 IAIBIC=38000. Nu=590(3),580,180(3),
160(2) REF=Gurvich 1991 HF298=-799.925+/-60. kJ HF0=-795.031 kJ
{HF298=-1133.45 REF=JANAF 1973} Max Lst Sq Error Cp @ 700 K 0.20%.
PbF4 tpis91PB 1.F 4. 0. 0.G 200.000 6000.000 B 283.19361 1
1.21140354E+01 9.30014166E-04-3.69586454E-07 6.36943618E-11-3.98701941E-15 2
-1.00086052E+05-2.99293752E+01 3.78352540E+00 4.20272805E-02-8.06350471E-05 3
7.15285812E-08-2.39701696E-11-9.86220071E+04 8.82112974E+00-9.62083363E+04 4
13779-93-6
PbI Lead Iodide Calc. From original Tables Gurvitch 1991 with B. McBride's
corrections. HF298=108.904+/-4. kJ HF0=112.033 kJ {HF298=107.74 kJ REF=JANAF
PbI tpis91PB 1.I 1. 0. 0.G 200.000 6000.000 B 334.10447 1
4.77908801E+00-6.13423042E-04 5.04852546E-07-1.21025192E-10 8.86739199E-15 2
1.16616491E+04 6.57802286E+00 4.12154865E+00 2.24055372E-03-4.90143238E-06 3
4.84068166E-09-1.74299193E-12 1.18042403E+04 9.75337209E+00 1.30981049E+04 4
10101-63-0
PbI2 Lead Diiodide SIGMA=2 STATWT=1 IAIBIC=306.E-113 Nu=178,49,177
REF=Gurvich 1991 HF298=-10.253+/-5. kJ HF0=-5.434 kJ {HF298=-3.18 kJ
PbI2 tpis91PB 1.I 2. 0. 0.G 200.000 6000.000 B 461.00894 1
6.95171958E+00 5.13521190E-05-2.05634944E-08 3.56191178E-12-2.23741341E-16 2
-3.31710200E+03 2.76237665E+00 6.05113168E+00 5.47268122E-03-1.22876373E-05 3
1.21318468E-08-4.38217601E-12-3.19383480E+03 6.74835176E+00-1.23310093E+03 4
99260-54-5
PbI3 Lead TriIodide SIGMA=3 STATWT=2 IAIBIC=26.E-111 Nu=170(2),160,80,60(2)
REF=Gurvich + McBride's correct. HF298=21.755+/-80 kJ HF0=27.35 kJ Max Lst
Sq Error Cp @ 400 K 0.12%.
PbI3 tpis91PB 1.I 3. 0. 0.G 200.000 6000.000 B 587.91341 1
9.92779040E+00 7.68212140E-05-3.07661461E-08 5.32960773E-12-3.34797849E-16 2
-3.60146434E+02-7.12646213E+00 8.56169127E+00 8.33054851E-03-1.87515559E-05 3
1.85434528E-08-6.70529633E-12-1.74186170E+02-1.08625004E+00 2.61655973E+03 4
13779-98-1
PbI4 TeraIodo Lead SIGMA=12 STATWT=1 IAIBIC=86.E-111 Nu=170(3),140,50(3),
40(2) REF=Gurvich 1991 HF298=-41.281+/-80. kJ HF0=-35.485 kJ {HF298=-224.47
PbI4 tpis91PB 1.I 4. 0. 0.G 200.000 6000.000 B 714.81788 1
1.29129326E+01 9.26271909E-05-3.70961452E-08 6.42613508E-12-4.03679383E-16 2
-8.82855657E+03-1.78594578E+01 1.12667107E+01 1.00373100E-02-2.25910309E-05 3
2.23388514E-08-8.07735499E-12-8.60441382E+03-1.05803790E+01-4.95837506E+03 4
14452-81-4
PbH Lead Hydride STATWT=2 We=1564.1 WeXe=29.65 Be=4.971 ALPHAE=0.144
De=201.E-6 T0=17590. We=500. WeXe=10. Be=3.02 ALPHAE=0.05 T0=18030
We=478.8 Be=2.472 REF=Huber & Herzberg 1977 HF298=236.19 kJ REF=JANAF 62
{HF298=236.396 kJ REF=Barin 1989} Max Lst Sq Error Cp @ 6000 K 0.41%
PbH J 6/62PB 1.H 1. 0. 0.G 200.000 6000.000 B 208.20794 1
3.15451704E+00 1.80225855E-03-9.86808451E-07 2.34421452E-10-1.73909300E-14 2
2.73605911E+04 8.00274656E+00 3.77975722E+00-3.08007863E-03 1.04388707E-05 3
-1.06109679E-08 3.65941633E-12 2.73439457E+04 5.54916601E+00 2.84069657E+04 4
13424-46-9
PbN6 (Solid) Lead Azide HF298(solid)=483.7 kJ REF=Gray & Paddington Proc Roy
Soc London A 235,(1956),106 HF298(solid)=436.4 kJ Patnaik Comprehensive guide
to Hazardous Proprtties of Chem Substances Wiley 2007. p. 614
1317-36-8
PbO Lead Oxide Calc. From original Tables Gurvitch 1991 with B. McBride's
corrections. HF298=68.187+/-4.5 kJ HF0=70.385 kJ {HF298=70.29 kJ REF=JANAF
PbO tpis91PB 1.O 1. 0. 0.G 200.000 6000.000 B 223.19940 1
3.74571756E+00 1.33518192E-03-8.10893018E-07 2.07121667E-10-1.53836080E-14 2
7.01602960E+03 7.13168301E+00 2.85133114E+00 5.17778949E-03-6.43570894E-06 3
3.48236131E-09-6.14028475E-13 7.16496994E+03 1.13376006E+01 8.19496374E+03 4
1309-60-0
PbO2 Lead Dioxide SIGMA=2 STATWT=1 IB=20.2 Nu=695,670,200(2)
REF=Gurvich 1991 HF298=136.153+/-100. kJ HF0=139.452 kJ Max Lst Sq Error Cp
1200 K 0.14%.
PbO2 tpis91PB 1.O 2. 0. 0.G 200.000 6000.000 B 239.19880 1
6.94193300E+00 5.82749417E-04-2.30857663E-07 3.97035999E-11-2.48173068E-15 2
1.41387466E+04-8.65827135E+00 2.99335677E+00 1.80665365E-02-3.11442238E-05 3
2.53517658E-08-7.93638862E-12 1.49086505E+04 1.01365456E+01 1.63753166E+04 4
1314-87-0
PbS(cr) Galena from thetables of Gurvich 91 HF298=-99.475+/-1.5 kJ REF=B.McBride
Max Lst Sq Error Cp @ 1100 K *** 1.29%***
PbS(cr) tpis91PB 1.S 1. 0. 0.S 100.000 298.150 239.26600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.13415182E+00 2.01005414E-02-3.57034385E-05 3
0.00000000E+00 0.00000000E+00-1.34764277E+04-1.12944328E+01-1.19640003E+04 4
PBS(cr) GALENA T 4/10PB 1.S 1. 0. 0.S 298.150 1386.500 239.26600 1
3.92418227E+02-1.30528348E+00 1.64762579E-03-9.20404058E-07 1.92244907E-10 2
-1.04836677E+05-1.95191830E+03 3.11408926E+00 1.78118231E-02-3.67437907E-05 3
3.32105111E-08-1.07912472E-11-1.34200760E+04-1.07235837E+01-1.19640243E+04 4
PbS(L) tpis91PB 1.S 1. 0. 0.L 1386.500 6000.000 239.26600 1
8.05820187E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.00724110E+04-3.31657424E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.19640003E+04 4
1314-87-0
PbS Lead Sulfide Calc. From original Tables Gurvitch 1991 with B. McBride's
corrections. HF298=127.945+/-1.5 kJ HF0=129.797 kJ {HF298=131.8 kJ REF=JANAF
PbS tpis91PB 1.S 1. 0. 0.G 200.000 6000.000 B 239.26600 1
3.89380257E+00 1.22928158E-03-8.24356293E-07 2.27321235E-10-1.79568342E-14 2
1.42107593E+04 7.78220190E+00 2.94557080E+00 7.91150277E-03-1.62640747E-05 3
1.52039470E-08-5.28885362E-12 1.42744762E+04 1.16955085E+01 1.53881964E+04 4
12137-74-5
PbS2 Lead Disulfide SIGMA=2 STATWT=1 IB=58.8 Nu=415,400,110(2)
REF=Gurvich 1991 HF298=244.049+/-10. kJ HF0=245.722 kJ Max Lst Sq Error Cp
@ 400 K 0.24%.
PbS2 tpis91PB 1.S 2. 0. 0.G 200.000 6000.000 B 271.33200 1
7.27167091E+00 2.41481526E-04-9.63891316E-08 1.66603078E-11-1.04497984E-15 2
2.71195711E+04-7.22166521E+00 4.14428219E+00 1.75558694E-02-3.70831339E-05 3
3.51874702E-08-1.23721092E-11 2.76001912E+04 6.92971803E+00 2.93521813E+04 4
1314-91-6
PbTe Solid & Liquid from Barin's 1989 Tables HF298=-70.7 kJ REF=Wikipedia (no
source)..Max Lst Sq Error Cp @ 1300 0.00%.
PbTe Solid T 1/15PB 1.TE 1. 0. 0.S 298.150 1197.000 C 334.80000 1
5.67409580E+00 1.35715612E-03-1.37502062E-09 0.00000000E+00 0.00000000E+00 2
-1.02548561E+04-1.94978720E+01 5.67303509E+00 1.37712340E-03-5.86513278E-08 3
6.12452072E-11-2.28754772E-14-1.02554231E+04-1.94965702E+01-8.50320704E+03 4
PbTe LIQUID T 1/15PB 1.TE 1. 0. 0.L 1197.000 1700.000 C 334.80000 1
7.56107395E+00-3.57080171E-05 3.70649970E-08-1.70015216E-11 2.90817388E-15 2
-4.63630173E+03-2.54645462E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-8.50320704E+03 4
1314-91-6
PbTe Lead Teluride Pb=Te SIGMA=1 STATWT=1 Be=0.033330774 We=211.96
WeXe=0.43 ALPHAE=6.743E-5 T0=14925.5 We=146.64 WeXe=0.24 REF=Huber Herzberg
1977 Webbook HF298=393. kJ REF=Azo Materials (no source given). {HF298=155.266
kJ REF=Barin 1989} HF298(solid)=-70.7 kJ REF=Wikipedia (no source). Max Lst
Sq Error Cp @ 400 K 0.11%.
PbTe T 1/15PB 1.TE 1. 0. 0.G 200.000 6000.000 D 334.80000 1
4.46776166E+00 3.42692929E-05-1.37184185E-08 2.37572665E-12-1.49209234E-16 2
4.59268863E+04 7.15873648E+00 3.88683334E+00 3.50000638E-03-7.80947702E-06 3
7.67986104E-09-2.76668469E-12 4.60074681E+04 9.73626147E+00 4.72667662E+04 4
7440-05-3
Pd(cr,l) Palladium REFERENCE ELEMENT Calculated from Gurvic's Thermel table
1992 HF298=0.0 Max Lst Sq Error Cp @ 3000 K 0.95%
PD(cr) REF ELEM T 8/10PD 1. 0. 0. 0.S 298.150 1827.000 B 106.42000 1
2.54024381E+00 1.58104408E-03-1.29896078E-06 8.80764720E-10-1.84147165E-13 2
-7.58598463E+02-1.02418323E+01 2.34355559E+00 4.80156324E-03-1.00146179E-05 3
9.59678811E-09-3.20834438E-12-8.41117191E+02-9.89514066E+00 0.00000000E+00 4
PD(liq) REF ELEM T 8/10PD 1. 0. 0. 0.L 1827.000 6000.000 B 106.42000 1
4.58963244E+00 3.60548633E-04-1.03951635E-07 1.15606151E-11-4.14756310E-16 2
-1.18897952E+03-2.30303144E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-05-3
Pd(g) Palladium Calculated from Gurvich's Thermel table 1992. HF298=89.866 kcal
{HF298=393.3 kJ REF=Enviromentalchemistry.com } Max Lst Sq Error H-H298 @ 300
K ****2.11%***
PD(g) Paladium T 8/10PD 1. 0. 0. 0.G 298.150 6000.000 D 106.42000 1
2.24940265E+00-1.30874648E-03 2.20700789E-06-6.42332711E-10 5.30373252E-14 2
4.48020695E+04 7.99288687E+00 2.53083008E+00-2.89351529E-04 9.85257267E-07 3
-1.44509318E-09 7.76726043E-13 4.44741472E+04 5.72700011E+00 4.52220689E+04 4
20561-55-1
Pd+ (gas) Paladium cation Calculated from Gurvich's Thermel table 1992.
HF298=283.602 kcal Max Lst Sq Error Cp @ 1200 K 0.18%
Pd+ Paladium C T 9/10PD 1.E -1. 0. 0.G 298.150 6000.000 B 106.41945 1
1.91579516E+00 1.04822152E-03-4.22418708E-07 6.69895160E-11-3.51396903E-15 2
1.42173647E+05 1.08431399E+01 2.45252224E+00 4.21244568E-04-1.32418565E-06 3
1.67915944E-09-6.23667082E-13 1.41971986E+05 7.83106926E+00 1.42713253E+05 4
7440-08-6
Po Polonium Cr,l REFERENCE ELEMRNT Calculated from Gurvich's Thermel Table 1992
HF298=0.0 Max Lst Sq Error @ 400 K 0.55% for cr & @ 600 K ***3.9%*** for liq.
PO Polonium (cr) T10/11PO 1. 0. 0. 0.S 298.150 527.000 B 208.98240 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-3.57789679E+01 3.76088135E-01-1.34881551E-03 3
2.13364762E-06-1.24944715E-09 2.24145768E+03 1.42749063E+02 0.00000000E+00 4
PO Polonium (L) T10/11PO 1. 0. 0. 0.L 527.000 1900.000 B 208.98240 1
-1.54875458E+01 5.43223769E-02-5.64402289E-05 2.56478534E-08-4.31023610E-12 2
5.28155597E+03 8.73531594E+01-2.67567598E+01 1.61097783E-01-3.12596676E-04 3
2.65295921E-07-8.33080487E-11 4.43609490E+03 1.26367713E+02 0.00000000E+00 4
7440-08-6
Po Polonium (gas) Calculated from Gurvich's Thermel Table 1992 HF298=43.503 kcal
Po Polonium T 6/11PO 1. 0. 0. 0.G 298.150 6000.000 D 208.98240 1
2.51151751E+00-2.97670742E-05 1.88273718E-08-4.35949738E-14-7.68038876E-17 2
2.11432264E+04 8.40559028E+00 2.49786822E+00 1.18684388E-05-1.76235796E-08 3
3.99360825E-12 4.35072249E-15 2.11463135E+04 8.47401359E+00 2.18914346E+04 4
N/A
Po+ Polonium cation Calculated from Gurvich's Thermel Tables 1992 HF298=239.20
kcal Max Lst Sq Error Cp @ 2000 K 0.07%.
Po+ Polonium c T 2/12PO 1.E -1. 0. 0.G 298.150 6000.000 C 208.98185 1
2.44023548E+00 1.28994888E-04-9.21271724E-08 2.45898636E-11-1.70604956E-15 2
1.19646731E+05 8.57695319E+00 2.49999907E+00-4.39689226E-07 2.02541387E-09 3
-2.95666159E-12 1.35887642E-15 1.19626575E+05 8.25489516E+00 1.20371943E+05 4
N/A
Po- Polonium anion Calculated from Gurvich's Thermel Tables 1992 HF298=-1.717
kcal Max Lst Sq Error Cp @ 3000 K 0.19%.
Po- Polonium T 2/12PO 1.E 1. 0. 0.G 298.150 6000.000 C 208.98295 1
2.48875167E+00 2.32765273E-05-1.54230034E-08 3.66358531E-12-2.81769817E-16 2
-1.60500917E+03 8.31580085E+00 2.49999907E+00-4.39689226E-07 2.02541387E-09 3
-2.95666159E-12 1.35887642E-15-1.60888767E+03 8.25489516E+00-8.63519799E+02 4
32679-34-8
Po2 Dipolonium Calculated from Gurvich's Thermel tables 1992 HF298=43.021 kcal
Po2 DiPolonium T 6/11PO 2. 0. 0. 0.G 298.150 6000.000 D 417.96480 1
3.16009263E+00 1.99630026E-03-3.87228596E-07 2.29141359E-14 2.84418406E-15 2
2.08312388E+04 1.49568110E+01 4.17778735E+00 1.94669050E-03-4.46644759E-06 3
4.55954808E-09-1.44554694E-12 2.03478855E+04 8.85830029E+00 2.16488842E+04 4
7440-06-4
Pt SOLID & LIQ REFERENCE ELEMENT Platinum Calculated from Gurvich's THERMEL
table 1992. HF298=0.0 kJ Max Lst Sq Error H-H298 @ 300 K ***3.09%***
Pt(cr) REF ELEMEN T 8/10PT 1. 0. 0. 0.S 298.150 2042.000 B 195.07800 1
2.85793043E+00 1.02169438E-03-5.90389244E-07 2.63911729E-10-5.65925560E-15 2
-8.95793150E+02-1.15728164E+01 2.60343622E+00 2.37670693E-03-3.28073455E-06 3
2.61765836E-09-7.69578918E-13-8.57676172E+02-1.04182748E+01 0.00000000E+00 4
Pt(liq) REF ELEM T 8/10PT 1. 0. 0. 0.L 2042.000 6000.000 B 195.07800 1
4.34335178E+00 8.78658123E-04-3.23583644E-07 5.10118204E-11-2.93868800E-15 2
-7.85223746E+02-2.12453414E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-06-4
Pt (gas) Platinum Calculated from Gurvich's THERMEL table 1992 HF298=564.999 kJ
Pt(gas) Platinum T 3/13PT 1. 0. 0. 0.G 298.150 6000.000 C 195.07800 1
3.66061277E+00-1.36876602E-03 6.36206904E-07-1.14168986E-10 7.34821839E-15 2
6.69485669E+04 2.70778150E+00 1.62619551E-01 1.91257440E-02-4.13195601E-05 3
3.66808567E-08-1.18284273E-11 6.73529595E+04 1.80483714E+01 6.79533721E+04 4
20561-56-2
Pt+ (gas) Platinum Cation Calculated from Gurvich's THERMEL table 1992
HF298=1431.815 kJ Max Lst Sq Error Cp @ 1300 K ***1.02%.***
PT+ Platinum ca T 9/10PT 1.E -1. 0. 0.G 298.150 6000.000 B 195.07745 1
1.99304317E+00 4.99044287E-04 1.45703880E-07-6.15798058E-11 5.32271637E-15 2
1.71696389E+05 1.15125169E+01 2.46549239E+00 2.60014813E-04-6.44120440E-07 3
5.52130479E-10-5.19829994E-14 1.71464763E+05 8.69265125E+00 1.72206782E+05 4
40817-31-0
Pt- (gas) Platinum Anion Calculated from Gurvich's THERMEL table 1992
HF298=353.159 kJ {HF298=360.2 kJ REF=Bilodeau et al Phys Rev A 61,(1999),12505}
PT- Platinum ca T 9/10PT 1.E 1. 0. 0.G 298.150 6000.000 B 195.07855 1
3.12608896E+00-1.20878095E-03 6.98358745E-07-1.21981370E-10 6.78577513E-15 2
4.14998529E+04 4.02506525E+00 2.49563088E+00 2.73252542E-05-5.37968248E-08 3
3.96334956E-11-8.32164819E-15 4.17255942E+04 7.46999215E+00 4.24704802E+04 4
13966-55-7
PtH Platinum Hydride SIGMA=1 STATWT=2 We=2295 Be=7.1963 ALPHAE=0.1996
De=2.613E-4 T0=1320. We=2177. Be=7.2781 ALPHAE=0.2029 De=2.83E-4
T0=21258. We=1500. Be=6.71103 ALPHAE=0.287 De=4.72E-4
T0=22311. We=1691. WeXe=55.3 WeYe=-3.88 Be=5.534 De=3.55E-4
T0=24218. We=1428. Be=5.758 ALPHAE=0.326 De=3.6 E-4
REF=Huber & Herzberg 1975 HF298= N/A Max Lst Sq Error Cp @ 1200 K 0.29%.
PtH Platinum Hy T 2/15PT 1.H 1. 0. 0.G 200.000 6000.000 D 196.08594 1
3.75705756E+00 9.69985709E-04-4.17970837E-07 7.74360028E-11-4.72656523E-15 2
-1.28283558E+03 4.14499478E+00 3.80628660E+00-3.65075409E-03 1.34662990E-05 3
-1.43552196E-08 5.11516998E-12-1.06560007E+03 5.01444858E+00 N/A 4
1314-15-4
PtO2 Platinum Dioxide gas Calculated from Barin's 1985 table to 2000 K Extrapo-
lated to 5000 K using Wilhoit's polynomials. HF298=170.7 kJ HF298(solid)=~80.0
kJ REF=Nagano J. Thermal Analysis & Calorimetry 69,(2002),831 Max Lst Sq Error
Cp @ 1100 K 0.67%.
PtO2 gas T 1/15PT 1.O 2. 0. 0.G 298.150 5000.000 D 227.07680 1
6.04702267E+00 9.87681373E-04-2.95437875E-07 3.98345041E-11-2.04069695E-15 2
1.85483625E+04-3.86317292E+00-1.10555194E+00 3.72982056E-02-7.08582007E-05 3
6.14095942E-08-1.99669872E-11 1.97171453E+04 2.90505694E+01 2.05312159E+04 4
7440-14-4
Ra Radium (cr,l) REFERENCE ELEMENT Calculated from Gurvich's THERMEL table
1992 HF298=0.0 kJ Max Lst Sq Error Cp @ 300 K 0.06%.
Ra(cr) Radium T 7/13RA 1. 0. 0. 0.S 298.150 969.000 D 226.02540 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.62348115E+00 2.93359755E-03-1.60780115E-07 3
1.68141326E-10-6.36034098E-14-9.11461446E+02-7.51785729E+00 0.00000000E+00 4
Ra(l) Radium T 7/13RA 1. 0. 0. 0.L 969.000 1779.660 D 226.02540 1
5.53616160E+00-1.05040076E-03 5.01543536E-07-2.35695885E-10 4.10151281E-14 2
-1.06675786E+03-2.29411976E+01 5.37738845E+00-5.84764834E-04 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-1.02434244E+03-2.21276072E+01 0.00000000E+00 4
7440-14-4
Ra Radium (g) Calculated from Gurvich's THERMEL table 1992 HF298=160. kJ
Above 1700 K HF298=0.0 as REF ELEMENT Max Lst Sq Error @ 1100 K ***1.2%***
Ra(g) Radium T 7/13RA 1. 0. 0. 0.G 298.150 6000.000 D 226.02540 1
3.39838654E+00-1.32127362E-03 3.39901151E-07 1.00703480E-10-1.77238023E-14 2
1.81254054E+04 1.89543470E+00 2.50111031E+00-7.31001681E-06 1.55546342E-08 3
-1.39323344E-11 4.57115909E-15 1.84980153E+04 6.97444719E+00 1.92435085E+04 4
1099582-24-7
Ra+ Radium Cation (g) Calculated from Gurvich's THERMEL Table 1992
HF298=161.445 kJ Max Lst Sq Error @ 2500 K ***1.2%***
Ra+(g) Radium Cat T 7/13RA 1.E -1. 0. 0.G 298.150 6000.000 D 226.02485 1
2.72648321E+00-3.36984087E-04 8.64816420E-08 2.85183593E-11-4.52833004E-15 2
8.04034029E+04 6.39299783E+00 2.49725313E+00 1.98972885E-05-4.98845640E-08 3
5.21928663E-11-1.94879264E-14 8.04967210E+04 7.68361325E+00 8.12418146E+04 4
10043-92-2
Rn REFERENCE ELEMENT Data from Moore Atomic Energy Levels NSRDS-NBS 35 1971 v3
p228-230 HF298=0. kJ Max Lst Sq Error Cp @ 6000 K 0.0126%
RN REF ELEMENT g 5/97RN 1. 0. 0. 0.G 200.000 6000.000 A 222.01760 1
2.50201794E+00-3.96550063E-06 2.53877445E-09-6.48400400E-13 5.71902113E-17 2
-7.46105782E+02 6.94140053E+00 2.50000000E+00 6.21681818E-15-1.88857927E-17 3
2.33288882E-20-9.97834755E-24-7.45375000E+02 6.95244199E+00 0.00000000E+00 4
22541-65-7
Rn+ Randon cation Calculated by B. McBride from Moore NSRDS-NBS 35 Vol 3 1971
Rn+ g 1/97RN 1.E -1. 0. 0.G 298.150 6000.000 B 222.01705 1
2.49999922E+00-3.36370008E-07 6.03007882E-10-3.16377155E-13 5.05154703E-17 2
1.24730519E+05 8.33886570E+00 2.50000000E+00-3.13232860E-12 7.96293133E-15 3
-8.46905561E-18 3.21090834E-21 1.24730481E+05 8.33873264E+00 1.25475857E+05 4
7704-34-9
S(S) REFERENCE ELEMENT DATA from Gurvich 1989 HF298=0. kJ Max Lst Sq Error
H @ 200 K & 388 K 0.0325%
S(a) tpis89S 1. 0. 0. 0.C 200.000 368.300 B 32.06600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 3.71369513E-01 1.53373501E-02-3.35441107E-05 3
2.89249499E-08 0.00000000E+00-5.53213850E+02-1.59624498E+00 0.00000000E+00 4
S(b) tpis89S 1. 0. 0. 0.C 368.300 388.360 B 32.06600 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.08033146E+00 2.44137555E-03 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-6.85306695E+02-8.60715486E+00 0.00000000E+00 4
7704-34-9
S(liquid) OLD JANAF DATA. For Newer Data from Gurvich 89 See the NASA 9 term
polynomial database at http://cea.grc.nasa.gov
S(L) REF ELEMENT J 9/77S 1 0 0 0L 388.360 5000.000 B 32.0660 1
0.33906200E+01 0.71182514E-03-0.39087832E-06 0.87327456E-10-0.68755181E-14 2
-0.63358440E+03-0.14788307E+02-0.38449885E+02 0.25707392E+00-0.55555365E-03 3
0.51325813E-06-0.17253650E-09 0.42933552E+04 0.16753043E+03 0.00000000E+00 4
7704-34-9
S HF298=276.98+/-0.25 kJ REF=JANAF 82
S J 9/82S 1. 0. 0. 0.G 200.000 6000.000 B 32.06600 1
2.87936498E+00-5.11050388E-04 2.53806719E-07-4.45455458E-11 2.66717362E-15 2
3.25013791E+04 3.98140647E+00 2.31725616E+00 4.78018342E-03-1.42082674E-05 3
1.56569538E-08-5.96588299E-12 3.25068976E+04 6.06242434E+00 3.33128471E+04 4
14701-12-3
S+ Sulfur cation Calculated by B.McBride from Martin et al JPCRD (1990),821?
S+ g 1/98S 1.E -1. 0. 0.G 298.150 6000.000 A 32.06545 1
2.46524958E+00 1.14246125E-04-1.19566473E-07 4.38759181E-11-3.80515286E-15 2
1.53509887E+05 5.60818059E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.53502612E+05 5.43627012E+00 1.54247987E+05 4
14337-03-2
S- Sulfur anion Calculated by B. McBride from Hotop JPCRD 14,(1985),731
HF298=70.37 kJ REF=B. McBride Max Lst Sq Error Cp @ 1300 K 0.11%.
S- g 4/97S 1.E 1. 0. 0.G 298.150 6000.000 B 32.06655 1
2.72948059E+00-2.24894921E-04 8.58648822E-08-1.44256162E-11 8.87491154E-16 2
7.68247256E+03 4.39902735E+00 2.51353070E+00 1.93516857E-03-5.38438357E-06 3
5.40313356E-09-1.89053683E-12 7.66570192E+03 5.13282009E+00 8.46333759E+03 4
14989-32-3
SCl SIGMA=1 T0(STATWT)=0(2),400(2),25000(4) BE=0.2406 WE=536 WEXE=2.08
ALFAE=0.00126 HF298=156.46+/-16.7 kJ REF=JANAF 78 All data estimated.
SCL j 6/78S 1.CL 1. 0. 0.G 200.000 6000.000 D 67.51870 1
4.54957307E+00 6.21625619E-06 9.54747310E-09-1.19388561E-12 1.40421679E-16 2
1.74755365E+04 2.64515060E+00 2.77655624E+00 1.22408924E-02-2.94739460E-05 3
3.00394746E-08-1.10186939E-11 1.76526462E+04 1.01409400E+01 1.88183068E+04 4
10545-99-0
SCl2 SIGMA=2 T0(STATWT)=0(1),25810(1),29762(1) IA=5.8026 IB=29.1706
IC=34.9733 NU=528,525,205 HF298=-17.57+/-3.3 kJ REF=JANAF 78 Max Lst Sq
Error Cp @ 700 K 0.20%
SCL2 j 6/78S 1.CL 2. 0. 0.G 200.000 6000.000 B 102.97140 1
6.63743135E+00 3.88042828E-04-1.56235104E-07 2.65917960E-11-1.52246386E-15 2
-4.19801903E+03-4.27470863E+00 2.93586312E+00 1.92722320E-02-3.80227642E-05 3
3.44033739E-08-1.16943964E-11-3.57198975E+03 1.28081854E+01-2.11353405E+03 4
53663-92-6
SCl2+ ion T0=0. SIGMA=2 STATWT=2 IA=5.4345 IB=29.6437 IC=35.0782
Nu=530(2),200 T0=20325. STATWT=2 HF298=901.383 kJ REF=JANAF 78 Max Lst Sq
Error Cp @ 500 K & 1200 K 0.06%
SCL2+ j 6/78S 1.CL 2.E -1. 0.G 298.150 6000.000 C 102.97085 1
6.58463189E+00 5.08532556E-04-2.40102280E-07 4.78973070E-11-2.98065160E-15 2
1.06339450E+05-3.31652259E+00 3.54435962E+00 1.46404871E-02-2.59211087E-05 3
2.13028802E-08-6.66863941E-12 1.06893467E+05 1.09749033E+01 1.08410880E+05 4
145524-32-9
SCl2- Sulfur Dichloride anion SIGMA=2 STATWT=2 IA=0.9391 IB=61.2368
IC=62.1759 Nu=261.2,234,91.5 HF298=-210.857+/-8. kJ thermal electron
SCl2- T 1/16S 1.CL 2.E 1. 0.G 298.150 6000.000 B 102.97195 1
6.92078966E+00 8.47256236E-05-3.40712471E-08 5.91822264E-12-3.72516531E-16 2
-2.74520251E+04-3.26601996E+00 5.87510059E+00 5.23219147E-03-9.85343258E-06 3
8.45054962E-09-2.72741935E-12-2.72726970E+04 1.58644366E+00-2.53601234E+04 4
16068-96-5
SF Calculated from original tables of Gurvich HF0=14.8+/-6 kJ REF=Gurvich 89
{SIGMA=1 T0(STATWT)=0(2),398(2),24991(2),25601(2) BE=0.55427 WE=830
WEXE=4.7 ALFAE=0.0042 {HF298=12.97+/-6.3 kJ REF=JANAF 76} Max Lst Sq Error
Cp @ 6000 K 0.20%
SF tpis89S 1.F 1. 0. 0.G 200.000 6000.000 B 51.06440 1
4.40451166E+00 1.33206036E-04-3.06969907E-08 1.05711126E-11-1.24420175E-15 2
5.06376377E+02 1.88291668E+00 3.08311018E+00 7.09560805E-03-1.45168180E-05 3
1.36023164E-08-4.74786905E-12 7.26672492E+02 7.94756767E+00 1.85766341E+03 4
31296-42-1
SF+ Sulfur Fluoride Cation T0=0 SIGMA=1 STATWT=3 We=838. WeXe=4.6
Be=0.55686 ALPHAE=0.0044 T0=8000. STATWT=2 T0=14500. STATWT=1 T0=30000.
STATWT=6 REF=JANAF 76. HF298=994.57+/-10. kJ REF=B. McBride Max Lst Sq Error
Cp @ 1200 K 0.17%
SF+ g 1/01S 1.F 1.E -1. 0.G 298.150 6000.000 B 51.06385 1
4.30383438E+00 5.73696687E-05 8.60226026E-08-1.94652469E-11 1.28237978E-15 2
1.18231655E+05 2.33339639E+00 2.68131483E+00 5.59782555E-03-7.36693755E-06 3
4.67012826E-09-1.15328731E-12 1.18626783E+05 1.04528331E+01 1.19618621E+05 4
31296-43-2
SF- Sulfur Fluoride Anion Calculated from Gurvic's tables. HF0=-225.2+/-50 kJ
SF- tpis89S 1.F 1.E 1. 0.G 298.150 6000.000 B 51.06495 1
4.33848473E+00 3.64529007E-05 1.04598111E-07-2.85250289E-11 1.67618208E-15 2
-2.92271460E+04 1.03944246E+00 2.67082270E+00 5.75643068E-03-7.73647665E-06 3
5.05410823E-09-1.29219806E-12-2.88176648E+04 9.38906077E+00-2.78244771E+04 4
13814-25-0
SF2 SIGMA=2 STATWT=1 IAIBIC=348. NU=830,795,430 HF0=-291+/-10. kJ
HF298=-293.17 kJ REF=Gurvich 89 {HF298=-296.646+/-16.7 kJ REF=JANAF 76}
Max Lst Sq Error Cp @ 400K @ 1300 K 0.17%
SF2 tpis89S 1.F 2. 0. 0.G 200.000 6000.000 B 70.06281 1
6.21032905E+00 8.19072841E-04-3.23169379E-07 5.54326154E-11-3.45855745E-15 2
-3.73407494E+04-5.21310584E+00 2.50895969E+00 1.40076457E-02-1.80245208E-05 3
1.03993092E-08-2.13318717E-12-3.64932394E+04 1.31016241E+01-3.52622986E+04 4
69754-90-1 or 60663-31-2
SF2+ T0=0 SIGMA=2 STATWT=2 IAIBIC=349.31 Nu=844,807,352 T0=25000. STATWT=2
T0=28000. STATWT=2 T0=30000. STATWT=2 REF=JANAF 76 HF0=701.82 kJ
HF298=706.01 kJ REF=B. McBride Max Lst Sq Error Cp @ 1200 K 0.17%
SF2+ g 1/01S 1.F 2.E -1. 0.G 298.150 6000.000 B 70.06226 1
6.20086334E+00 8.38860239E-04-3.34062642E-07 5.68537598E-11-3.33507077E-15 2
8.28503459E+04-4.29887251E+00 2.43314954E+00 1.54761070E-02-2.29614802E-05 3
1.64031225E-08-4.59171922E-12 8.36730185E+04 1.41023742E+01 8.49137112E+04 4
74930-83-9
SF2- SIGMA=2. STATWT=2 IA=1.3702 IB=13.7701 IC=15.1403 Nu=594,479,286
REF=JANAF 76 HF0=-387.485+/-48.2 kJ HF298=-394.795 kJ REF=B. McBride Max Lst
SQ Error Cp @ 1200 K 0.09%
SF2- g 1/01S 1.F 2.E 1. 0.G 298.150 6000.000 B 70.06336 1
6.62337185E+00 3.96587801E-04-1.57933058E-07 2.72561344E-11-1.70783415E-15 2
-4.95804445E+04-5.94192365E+00 3.23506146E+00 1.59106810E-02-2.81278320E-05 3
2.30948420E-08-7.22517750E-12-4.89480836E+04 1.00512237E+01-4.74826490E+04 4
30937-38-3
SF3 SIGMA=3 STATWT=2 IAIBIC=2220. Nu=794,720,550,450,340(2) HF0=-500.+/-20.
kJ HF298=504.1 kJ REF=Gurvich 89 {HF298=-503.03+/-33.5 kJ REF=JANAF 77}
SF3 tpis89S 1.F 3. 0. 0.G 200.000 6000.000 C 89.06121 1
8.95080052E+00 1.09614742E-03-4.34374973E-07 7.47212950E-11-4.67128317E-15 2
-6.36065412E+04-1.79973210E+01 1.02283750E+00 3.76416518E-02-6.77570185E-05 3
5.73052849E-08-1.85301327E-11-6.21129978E+04 1.94374356E+01-6.06291164E+04 4
25431-36-1
SF3+ ion SIGMA=3 STATWT=1 IA=15.987 IB=IC=9.8733 Nu=938,914(2),530,411(2)
T0=21777. STATWT=1 HF0=392.62+/-34. kJ HF298=353.58 kJ REF=JANAF 76 Max Lst
Sq Error Cp @ 1200 K 0.26%
SF3+ j12/76S 1.F 3.E -1. 0.G 298.150 6000.000 C 89.06066 1
8.32688233E+00 1.75044218E-03-6.99990897E-07 1.21651188E-10-7.55999021E-15 2
4.44180084E+04-1.64481627E+01 1.00132786E+00 2.97602777E-02-4.33756421E-05 3
3.05848665E-08-8.47940516E-12 4.60424274E+04 1.94465211E+01 4.73369418E+04 4
66973-35-1
SF3- Sulfur fluoride anion SIGMA=2 STATWT=1 IAIBIC=2670. Nu=750,700,530,440,
330(2) HF0=780.+/-7 kJ HF298=790.12 kJ REF=Gurvich 89 Max Lst Sq Error Cp @
1200 K 0.17%.
SF3- tpis89S 1.F 3.E 1. 0.G 298.150 6000.000 C 89.06176 1
9.03532072E+00 1.00991714E-03-4.00740588E-07 6.89968301E-11-4.31613502E-15 2
-9.80216331E+04-1.85156560E+01 1.81902516E+00 3.28002588E-02-5.59090317E-05 3
4.47317439E-08-1.37328182E-11-9.66177310E+04 1.58410949E+01-9.50295576E+04 4
7783-60-0
SF4 SIGMA=2 STATWT=1 IAIBIC=6716. NU=892,867,730,558,532,474,356,350,228
HF298=-760.+/-20 kJ REF=Gurvich 89 {HF298=-763.162+/-20.9 kJ REF=JANAF 76}
SF4 tpis89S 1.F 4. 0. 0.G 200.000 6000.000 B 108.05961 1
1.12659160E+01 1.80481226E-03-7.13577997E-07 1.22568369E-10-7.65468845E-15 2
-9.52606782E+04-3.00199191E+01 2.79307324E-01 4.96111578E-02-8.41672015E-05 3
6.79077121E-08-2.11589118E-11-9.30754023E+04 2.24861172E+01-9.14064689E+04 4
12528-36-8 or 14257-55-7
SF4+ ion T0=0 SIGMA=2 STATWT=2 IA=14.2509 IB=22.1083 IC=29.8073 Nu=850,
800,700,500(2),450,300,200(2) T0=26213. STATWT=2 HF0=390.4+/-50. kJ
SF4+ j12/76S 1.F 4.E -1. 0.G 298.150 6000.000 D 108.05906 1
1.15133158E+01 1.55579029E-03-6.17782961E-07 1.06152127E-10-6.55591839E-15 2
4.61761549E+04-2.94473406E+01 1.86877605E+00 4.27632772E-02-7.06764758E-05 3
5.52870275E-08-1.66916856E-11 4.81116559E+04 1.67742966E+01 5.00464804E+04 4
31084-08-9
SF4- SIGMA=8 STATWT=2 IA=33.526 IB=IC=16.763 Nu=595(2),500,430,375,325,300,
150 T0=15000. STATWT=2 HF0=-877.685+/-33.5 kJ HF298=-887.464 kJ Max Lst
Sq Error Cp @ 6000 K 0.13%
SF4- j12/76S 1.F 4.E 1. 0.G 298.150 6000.000 D 108.06016 1
1.21203576E+01 9.54146657E-04-4.06939424E-07 7.88212648E-11-5.33168053E-15 2
-1.10639172E+05-3.22916857E+01 3.92509016E+00 3.88860326E-02-6.94159555E-05 3
5.73935468E-08-1.80476596E-11-1.09127058E+05 6.29751201E+00-1.06736816E+05 4
10546-01-7
SF5 PENTAFLUOROSULFUR SIGMA=4 STATWT=2 IAIBIC=26000. NU=812,610(2),552,
480,460,450(2),350,270,250(2) HF0=-895+/-10. kJ HF298=-902.663 kJ REF=Gurvich
89 {HF298=-908.447+/-15.1 kJ REF=JANAF 77} Max Lst Sq Error Cp @ 200 K 0.33%
SF5 tpis89S 1.F 5. 0. 0.G 200.000 6000.000 C 127.05802 1
1.43392612E+01 1.74170050E-03-6.91772411E-07 1.19178595E-10-7.45836575E-15 2
-1.13329289E+05-4.44484027E+01-1.06748149E+00 7.81663731E-02-1.50827627E-04 3
1.34509278E-07-4.52796325E-11-1.10632688E+05 2.71422040E+01-1.08564821E+05 4
19167-14-7
SF5+ ion T0=0 SIGMA=4 STATWT=1 IA=28.3933 IB=IC=19.9158 Nu=800(3),600,
550(4),450,400,350(2) T0=9275. STATWT=1 T0=17341. STATWT=1 T0=29036.
STATWT=1 T0=37101. STATWT=1 HF0=176.574+/-20.9 kJ HF298=172.644 kJ
SF5+ j12/77S 1.F 5.E -1. 0.G 298.150 6000.000 D 127.05747 1
1.39677229E+01 1.93431080E-03-6.95962104E-07 1.23131188E-10-8.08635386E-15 2
1.59069624E+04-4.57383105E+01-1.88609533E+00 7.00940250E-02-1.17491454E-04 3
9.28408044E-08-2.82361637E-11 1.90789513E+04 3.01651461E+01 2.07641829E+04 4
31140-82-6
SF5- ion SIGMA=4 STATWT=1 IAIBIC=21000. Nu=800,540,470,450,265,345,600(2),
435(2),245(2) HF298=-1204.6+/-10. kJ REF=Gurvich 89 {HF298=-1250+/-60. kJ
REF=Webbook average} Max Lst Sq Error Cp @ 1200 K 0.17%
SF5- tpis89S 1.F 5.E 1. 0.G 298.150 6000.000 C 127.05856 1
1.44514336E+01 1.62661019E-03-6.46795341E-07 1.11515284E-10-6.98268738E-15 2
-1.49683358E+05-4.56945506E+01 1.48987750E+00 6.02546024E-02-1.05335531E-04 3
8.58446213E-08-2.67177888E-11-1.47230668E+05 1.56570821E+01-1.44881934E+05 4
15607-89-3
SF5Br SIGMA=4 STATWT=1 IA=32.145 IB=IC=71.9835 NU=892(2),848,694,621,597,
580(2),502,423(2),325,279,225(2) HF298=-972.8+/-59 kJ estim REF=JANAF 77 Max
SF5Br J 77 S 1.F 5.BR 1. 0.G 200.000 6000.000 D 206.96202 1
1.62229653E+01 2.89255082E-03-1.14417862E-06 1.96590848E-10-1.22801548E-14 2
-1.22637010E+05-5.47516989E+01-1.99089214E+00 8.29388540E-02-1.42156843E-04 3
1.15603411E-07-3.62388816E-11-1.19048467E+05 3.21129101E+01-1.17000280E+05 4
13780-57-9
SF5Cl SIGMA=4 STATWT=1 IA=30.9468 IB=IC=46.3888 NU=909(2),855,707,625,602,
579(2),505,441(2),402,332,287(2) HF298=-1038.9+/-10.5 kJ REF=JANAF 12/77
SF5Cl J 77 S 1.F 5.CL 1. 0.G 200.000 6000.000 B 162.51072 1
1.60685945E+01 3.05299400E-03-1.20756559E-06 2.07473707E-10-1.29596208E-14 2
-1.30583177E+05-5.52134361E+01-3.15612686E+00 8.76996066E-02-1.50638008E-04 3
1.22755399E-07-3.85523332E-11-1.26800721E+05 3.64403784E+01-1.24950238E+05 4
2551-62-4
SF6 HEXAFLUOROSULFUR SIGMA=24 STATWT=1 IAIBIC=29400. NU=947.963(3),773.6,
642.1(2),614.03(3),522.9(3),346(3) HF298=-1219.4+/-1.5 kJ REF=Gurvich 89
{HF298=-1220.473 +/-0.8 kJ REF=JANAF76} Max Lst Sq Error Cp @ 1200 K 0.30%.
SF6 tpis89S 1.F 6. 0. 0.G 200.000 6000.000 B 146.05642 1
1.55707503E+01 3.56270519E-03-1.40710159E-06 2.41523478E-10-1.50764818E-14 2
-1.52276157E+05-5.66147112E+01-3.84810931E+00 8.33564911E-02-1.32150474E-04 3
9.99672449E-08-2.93723522E-11-1.48233041E+05 3.72013304E+01-1.46659274E+05 4
25031-39-4
SF6- ion SIGMA=24 STATWT=2 IA=IB=IC=37.3328 Nu=700,625(2),925(3),594(3),
500(3),325(3) HF0=-1322.3+/-29.3 kJ REF=JANAF 77 {HF298=-1320.+/-10. kJ
REF=Grimsrud, Chowdhury et al JCP 83,(1985),1059} Max Lst Sq Error Cp @ 1200 K
0.29%.
SF6- j 6/77S 1.F 6.E 1. 0.G 298.150 6000.000 D 146.05697 1
1.57972753E+01 3.33204666E-03-1.31714000E-06 2.26210570E-10-1.41262076E-14 2
-1.67022752E+05-5.63990953E+01-3.41295312E+00 8.37322719E-02-1.35504683E-04 3
1.04327748E-07-3.11181169E-11-1.63088041E+05 3.60694930E+01-1.61389671E+05 4
12033-56-6
SN Calculated from tables of Gurvich 89 by B.McBride HF298=279.45+/-2.1 kJ
REF=Denis J Sulfur Chem 29,(2008),327; HF298=267.4+/-50. kJ REF=Gurvich 89;
SIGMA=1 T0(STATWT)=0(2),223(2) BE=0.7762 WE=1220 WEXE=7.75 ALFAE=0.0064
HF298=263.6+/-105 kJ REF=JANAF 61} Max Lst Sq Error Cp @ 700 K 0.24%.
SN T 5/12S 1.N 1. 0. 0.G 200.000 6000.000 B 46.07274 1
3.88274409E+00 6.69209785E-04-2.54355349E-07 4.37689407E-11-2.47821716E-15 2
3.23072140E+04 4.24200506E+00 4.61308333E+00-6.97041575E-03 2.01423472E-05 3
-2.12369858E-08 7.79086026E-12 3.23593076E+04 1.78352487E+00 3.35645516E+04 4
13827-32-2
SO Calculated from Original Tables of Gurvich by B.McBride HF298=4.76+/-0.18 kJ
{T0(STATWT)=0(3) BE=0.72082 WE=1148.19 WEXE=6.12 ALFAE=0.00574
T0(STATWT)=6350(2) BE=0.7119 WE=1148.19 WEXE=6.12 ALFAE=0.00574
TO(STATWT)=38455(2) BE=0.6107 WE=413.3 WEXE=1.6 ALFAE=0.0194
T0(STATWT)=42200(6) BE=0.5 WE=170 WEXE=0 ALFAE=0
HF298=5.01+/-1.3 kJ REF=JANAF 77; HF298=5.02+/-1.2 kJ REF=Denis J Sulfur
Chem 29,(2008),327} Max Lst Sq Error Cp @ 400 K 0.22%.
SO tpis89S 1.O 1. 0. 0.G 200.000 6000.000 B 48.06540 1
3.96894225E+00 3.77296831E-04 7.67102696E-09-1.37544433E-11 1.37139416E-15 2
-7.28571725E+02 3.73493087E+00 3.61859514E+00-2.32173768E-03 1.16462669E-05 3
-1.42092510E-08 5.60765370E-12-4.80621641E+02 6.36504115E+00 5.72529951E+02 4
147046-52-4
SO- ion Calculated from original tables of Gurvich 89 by B.McBride.
HF298=-105.97+/-5.0 kJ REF=Gurvich 89 {HF298=-104+/-40. kJ REF=Polak Fiala
et al J.C.P 94,(1991),6926; HF298=-110.9 kJ REF=Rafaey & Franklin JCP 65,
(1976),1994; HF298=-100.4 kJ REF=Reese Dibeter et al JCP 29,(1958),880}
SO- tpis89S 1.O 1.E 1. 0.G 298.150 6000.000 B 48.06595 1
4.26590730E+00 2.98020638E-04-1.12948832E-07 2.44212549E-11-1.91449804E-15 2
-1.40690682E+04 2.41940333E+00 3.65350892E+00 2.28026049E-03-2.55566434E-06 3
1.37405066E-09-2.78669860E-13-1.39156075E+04 5.50813177E+00-1.27449586E+04 4
7783-42-8
SOF2 THYONYL FLUORIDE SIGMA=1 STATWT=1 IAIBIC=1657. Nu=1335.8,808.2,747,
530.4,392.5,377.8 HF0=-580+/-50. kJ HF298=-584.975 kJ REF=Gurvich 89
{HF298=-543.92+/-105 kJ REF=JANAF 72} Max Lst Sq Error Cp @ 1200 K 0.28%.
SOF2 tpis89S 1.O 1.F 2. 0.G 200.000 6000.000 B 86.06221 1
8.22849194E+00 1.81535441E-03-7.11206234E-07 1.21448827E-10-7.55467092E-15 2
-7.32207203E+04-1.46208424E+01 1.62145709E+00 2.71687177E-02-4.00272629E-05 3
2.90216554E-08-8.33803301E-12-7.17439708E+04 1.77728199E+01-7.03531913E+04 4
7446-09-5
SO2 O-S-O SIGMA=2 STATWT=1 Calculated by B. McBride from Gurvich's
original tables HF298=-296.81+/-0.20 kJ REF=Gurvich 89 {IA=1.38 IB=8.131
IC=9.534 NU=1361.76,1151.38,517.69 HF298=-296.842+/-0.21 kJ REF=JANAF 61}
SO2 tpis89S 1.O 2. 0. 0.G 200.000 6000.000 B 64.06480 1
5.38423482E+00 1.67930560E-03-6.32062944E-07 1.08465348E-10-6.66890336E-15 2
-3.76067022E+04-1.83130517E+00 3.67480752E+00 2.28302107E-03 8.46893049E-06 3
-1.36562039E-08 5.76271873E-12-3.69455073E+04 7.96866430E+00-3.56978343E+04 4
12439-77-9
SO2+ Sulfur sioxide cation SIGMA=2 STATWT=2 IA=0.996 IB=9.2667 IC=10.2627
Nu=1134,1067,407 HF298-914.506+/-8 kJ Thermal electron REF=Burcat G3B3
SO2+ Sulfur diox T 1/16S 1.O 2.E -1. 0.G 298.150 6000.000 B 64.06425 1
5.73559238E+00 1.28999577E-03-5.03917200E-07 8.58794176E-11-5.33444132E-15 2
1.08005985E+05-2.87994056E+00 3.08118569E+00 8.12102170E-03-5.59557414E-06 3
1.00283191E-10 8.95299492E-13 1.08758370E+05 1.09408941E+01 1.09989164E+05 4
12143-17-8
SO2- ion SIGMA=2 STATWT=2 IAIBIC-140. Nu=1070,965,470 HF298=-408.6+/-3.5 kJ
REF=Gurvich 89 {HF298=-403.6+/-0.8 kJ REF=Nimlos & Ellison JPC 90,(1986),2574}
SO2- tpis89S 1.O 2.E 1. 0.G 298.150 6000.000 B 64.06535 1
5.84892802E+00 1.18026724E-03-4.62433824E-07 7.89611526E-11-4.91114513E-15 2
-5.11587148E+04-3.38385752E+00 2.54055879E+00 1.15868552E-02-1.26644234E-05 3
6.26115910E-09-1.08333824E-12-5.03161737E+04 1.33728285E+01-4.91437341E+04 4
13637-84-8
SO2ClF SULFURYL CHLORIDE FLUORIDE SIGMA=1 STATWT=1 IA=16.4743 IB=29.0842
IC=29.3031 NU=1467,1228,824,629,501,474,423,308,300 HF298=-556.5+/-21 kJ
SO2FCL j 6/71S 1.O 2.F 1.CL 1.G 200.000 6000.000 B 118.51590 1
1.03099129E+01 2.74072877E-03-1.07008214E-06 1.82337576E-10-1.13256640E-14 2
-7.05691740E+04-2.41554809E+01 1.23790297E+00 3.92995163E-02-6.21830965E-05 3
4.92521156E-08-1.54548669E-11-6.85842892E+04 2.00137562E+01-6.69278166E+04 4
7791-25-5
SO2Cl2 SULFURYL CHLORIDE SIGMA=2 STATWT=1 IA=24.052 IB=36.0706 IC=43.8672
NU=1434,1205,586,577,406,388,363,280, HF298=-354.80+/-2.1 kJ REF=JANAF 71
SO2CL2 j 6/71S 1.O 2.CL 2. 0.G 200.000 6000.000 B 134.97020 1
1.06929716E+01 2.35057592E-03-9.17787482E-07 1.56393774E-10-9.71453238E-15 2
-4.63334270E+04-2.50536947E+01 2.13445791E+00 3.98929323E-02-6.95136710E-05 3
5.96238583E-08-1.98651382E-11-4.45765784E+04 1.59633765E+01-4.26727733E+04 4
2699-79-8
SO2F2 SULFURYL FLUORIDE SIGMA=2 STATWT=1 IAIBIC=4453. NU=1504.2,1270.9,
886.8,849,552.2,545.3,539.5,389,385 HF298=-760+/-10 kJ REF=Gurvich 89.
SO2F2 tpis89S 1.O 2.F 2. 0.G 200.000 6000.000 B 102.06161 1
9.85673833E+00 3.19908218E-03-1.24824063E-06 2.12603622E-10-1.32016369E-14 2
-9.50145192E+04-2.42146163E+01 6.99054803E-01 3.59649714E-02-4.84265354E-05 3
3.25744817E-08-8.80499064E-12-9.28457937E+04 2.12783331E+01-9.14064689E+04 4
7446-11-9
SO3 SIGMA=6 STATWT=1 IAIBIC=1037 NU=1389.9(2),1068,530.18(2),497.55
HF298=-395.9+/-0.7 kJ REF=Gurvich 89 {HF298=-395.765+/-0.71 kJ REF=JANAF 65}
SO3 tpis89S 1.O 3. 0. 0.G 200.000 6000.000 B 80.06420 1
7.29677572E+00 2.73576437E-03-1.06377755E-06 1.80776031E-10-1.12077527E-14 2
-5.03096739E+04-1.24246659E+01 2.37461122E+00 1.59543297E-02-1.26322543E-05 3
2.81827264E-09 6.23371547E-13-4.89269231E+04 1.31043046E+01-4.76155540E+04 4
12210-38-7
SO3- Sulfurtrioxide anion SIGMA=6 STATWT=2 IA=8.9859 IB=8.998 IC=17.0164
Nu=1101(2),932,554,448(2) HF298=-595.95+/-8 kJ thermal Electron REF=Burcat G3B3
{HF286=-585.3+/-9.6 kJ thermal Electron REF=Dobrin, Boo et al JPC A 104,(2000),
10695; HF298=-601.2+/-7.5 kJ thermal Electron REF=Rudny et al High Temp 23,
(1985),238} Max Lst sq Error Cp @ 1300 K 0.37%.
SO3- anion T 3/16S 1.O 3.E 1. 0.G 298.150 6000.000 B 80.06475 1
7.98735476E+00 2.06632018E-03-8.10281625E-07 1.38438070E-10-8.61408996E-15 2
-7.45386136E+04-1.51080002E+01 1.33242745E+00 2.51371148E-02-3.22411649E-05 3
2.00950631E-08-4.95022313E-12-7.29429570E+04 1.80904500E+01-7.16759015E+04 4
12772-98-4
SO4 Sulfate Radical SIGMA=4 STATWT=1 IA=11.89035 IB=15.6268 IC=20.8268
Nu=1398,1229,939,697,669,461,456.5,452,289.5 HF298=-57.630+/-2. kcal
SO4 Sulfate radi T 6/16S 1.O 4. 0. 0.G 200.000 6000.000 B 96.06360 1
1.00843781E+01 2.97740144E-03-1.16402261E-06 1.98504501E-10-1.23364014E-14 2
-3.26536628E+04-2.59764672E+01 1.00306753E+00 3.56251155E-02-4.82495867E-05 3
3.24325723E-08-8.72724354E-12-3.05165567E+04 1.90841097E+01-2.90003765E+04 4
12143-45-2
SO4- radical anion SIGMA=1 STATWT=2 IA=14.991 IB=15.959 IC=17.3499
Nu=1213,1132,913,737,530,515,440,349,340.5 REF=Burcat G3B3 HF298=-743.8+/-9.6
kJ thermal electr REF=Rudny Sidorov Voyk High Temp 23,(1985),238 {HF298=-738.
+/-22 kJ REF=JPC A 104(3),(2000),504; HF298=-483.44 kJ REF=Burcat G3B3}
Max Lst Sq Error Cp @ 0.32%.
SO4- Sulfate rad T 6/16S 1.O 4.E 1. 0.G 298.150 6000.000 B 96.06415 1
1.04266474E+01 2.64446954E-03-1.03767997E-06 1.77372732E-10-1.10405467E-14 2
-9.31897440E+04-2.55645630E+01 8.11940391E-01 3.84067981E-02-5.42822235E-05 3
3.75694563E-08-1.03062022E-11-9.09970087E+04 2.18211857E+01-8.94580679E+04 4
N/A
ST Tritium Sulfur SIGMA=1 STATWT=2 REF=Tables of Haar, Friedman & Beckett NBS
Monograph 20 1961 HF298=32.271+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp
@ 250 K *** 1.22% ****
ST Tritium Sulfur T 4/13S 1.H 3. 0. 0.G 200.000 5000.000 B 35.08982 1
3.57281919E+00 1.05511965E-03-4.30607387E-07 8.29035523E-11-5.91591770E-15 2
1.51230870E+04 3.97257447E+00 3.82278805E+00 1.05277671E-03-4.06443401E-06 3
6.71083223E-09-3.24764389E-12 1.50769286E+04 2.66622946E+00 1.62393050E+04 4
32113-95-4
T2S Ditritium Sulfide SIGMA=2 STATWT=1 IA=0.7304 IB=0.9566 IC=1.687
Nu=1618,1600,743 HF298=-8.13+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @
1300 K 0.45%.
T2S DiTritium Sul T 1/16S 1.D 2. 0. 0.G 200.000 6000.000 B 38.098 1
4.62372004E+00 2.34957618E-03-9.00904700E-07 1.51723238E-10-9.34881738E-15 2
-5.78434823E+03-9.62136865E-01 3.92391656E+00-9.15048615E-04 1.27160368E-05 3
-1.49470763E-08 5.43693750E-12-5.30577023E+03 3.99944996E+00-4.09115149E+03 4
23550-45-0
S2 Calculated by B. McBride from Gurvich 89 table. HF298=128.60+/-0.3 kJ
{T0(STATWT)=0(3) BE=0.2946 WE=724.67 WEXE=2.836 ALFAE=0.00157 DE=2.134E-7
T0(STATWT)=4700(2) BE=0.2923 WE=702.35 WEXE=3.09 ALFAE=0.0017 DE=2.04E-7
HF298=128.60+/-0.3 kJ REF=JANAF 77} Max Lst Sq Error Cp @ 1300 K 0.27%
S2 tpis89S 2. 0. 0. 0.G 200.000 6000.000 B 64.13200 1
3.83249656E+00 8.88970881E-04-2.59080844E-07 3.63847115E-11-1.72606371E-15 2
1.42836134E+04 5.33000845E+00 2.87736627E+00 5.00301430E-03-6.04370732E-06 3
3.04738962E-09-3.87017618E-13 1.44342379E+04 9.79873919E+00 1.54669367E+04 4
12185-15-8
S2- anion Calculated by B.McBride from Gurvic's 89 table. HF298=-37.13+/-4. kJ
REF=Gurvich 89. {HF298=-33.+/-22. kJ REF=Moran & Ellison JPC 92,(1988),1794;
HF298=-31.8+/-3.8 kJ REF=Celotta, Bennett et al JCP 60,(1974),1740; WARNING
Check the convention of HF listed in the references!} Max Lst Sq Error Cp @
500 K 0.11%.
S2- tpis89S 2.E 1. 0. 0.G 298.150 6000.000 B 64.13255 1
4.64893725E+00-8.41187251E-05 3.71000726E-08 4.56014045E-13-6.04688942E-16 2
-5.85090041E+03 9.94122183E-01 2.90931478E+00 9.98626456E-03-2.10252216E-05 3
1.90843529E-08-6.35294070E-12-5.62620271E+03 8.69857107E+00-4.46597394E+03 4
39594-91-7
S2Cl (S-S-Cl) SIGMA=1 T0(STATWT)=0(2),23000(2),26000(2),30000(2) IA=5.0613
IB=26.8624 IC=31.9237 NU=550,500,200 HF298=78.6+/-8.4 kJ REF=JANAF 78
S2CL j 6/78S 2.CL 1. 0. 0.G 200.000 6000.000 D 99.58470 1
6.62320420E+00 4.18285210E-04-1.75659637E-07 3.09719695E-11-1.75156943E-15 2
7.37495880E+03-2.98511941E+00 2.97426919E+00 1.90782925E-02-3.76265474E-05 3
3.40375024E-08-1.15684666E-11 7.98922979E+03 1.38424359E+01 9.45335323E+03 4
10025-67-9
S2Cl2 (Cl-S-S-Cl) SIGMA=2 IA=68.8282 IB=60.6645 IC=15.2331 IR=5.487
ROTATION BARRIER V0=8387. V2=-3917. V3=-490. cm-1 Nu=546,466,461,244,202
HF298=-4.0 kcal REF=JANAF 78.
S2CL2 g12/00S 2.CL 2. 0. 0.G 200.000 6000.000 B 135.03740 1
9.46827470E+00 1.12201647E-03-6.92836914E-07 1.38662031E-10-9.29437362E-15 2
-5.05013617E+03-1.52942577E+01 3.47905223E+00 3.25370369E-02-6.63906124E-05 3
6.21125339E-08-2.17111887E-11-4.02225452E+03 1.22792090E+01-2.01286666E+03 4
101947-30-2
S2F2 THIOTHIONYL FLUORIDE S=SF2 SIGMA=1 T0(STATWT)=0(1),34000(1)
IA=10.2965 IB=21.0146 IC=27.5332 NU=760.5,718.5,692.3,411.2,330,274
REF=JANAF 76 HF298=-331.8+/-2.1 kJ REF=ATcT C 2011 {HF298=-401.413+/-41.8 kJ
REF=JANAF 76.} Max Lst Sq error Cp @ 1200 K 0.20 %.
S2F2 (S=SF2) T 8/12S 2.F 2. 0. 0.G 200.000 6000.000 B 102.12881 1
8.94018700E+00 1.10450136E-03-4.36227502E-07 7.46298454E-11-4.62044157E-15 2
-4.28850029E+04-1.66739151E+01 1.49372381E+00 3.42575660E-02-5.94656940E-05 3
4.87690511E-08-1.53761767E-11-4.14378773E+04 1.87375142E+01-3.99061400E+04 4
13709-35-8
S2F2 FLUORODISULFANE FS-SF SIGMA=2 STAWT=1 IA=7.3579 IB=30.4921
IC=32.6808 NU=717,680.8,614.6,319.8,301,182.5 REF=JANAF 76 HF298=-322.2+/-2.1
kJ REF=ATcT C 2011 {HF298=-336.435+/-41.8 kJ REF=JANAF 76} Max Lst Sq Error
Cp @ 1200 K 0.18%
FSSF Difluorodis T 8/12F 2.S 2. 0. 0.G 200.000 6000.000 B 102.12881 1
9.11491046E+00 9.25555838E-04-3.66976121E-07 6.31496655E-11-3.94882475E-15 2
-4.17327347E+04-1.73685575E+01 2.22664797E+00 3.28125113E-02-5.92796724E-05 3
5.02330847E-08-1.62598806E-11-4.04416819E+04 1.51239380E+01-3.87515320E+04 4
5714-22-7
S2F10 SIGMA=8 STATWT=1 IA=61.4204 IB=IC=119.3402 IR=15.354 INT ROT BARRIER
V=8.0 kcal NU=938,913,860(2),826(2),728(2),690,684,642,634(2),624(2),571,
544(2),509(2),425(2),410(2),247,188(2),150(2) HF298=-2064.386+/-29.3 kJ
REF=JANAF
S2F10 J12/77S 2F 10 0 0G 200.000 6000.000 B 254.11603 1
0.28671327E+02 0.57615941E-02-0.24727206E-05 0.44061086E-09-0.28058011E-13 2
-0.25862467E+06-0.12091379E+03-0.67788927E+01 0.15100498E+00-0.24103120E-03 3
0.18355215E-06-0.54374282E-10-0.25118529E+06 0.50552882E+02-0.24828715E+06 4
20901-21-7
S2O S-S-O SIGMA=1 STATWT=1 IAIBIC=618.4 NU=1165,679,388 HF0=-54.+/-1.4
kJ HF298=-56.035+/-1.4 kJ REF=Gurvich 89 {HF298=-58.16+/-4.2 kJ REF=Denis
Molecular Physics 108,(2010),171; HF298=-56.48+/-33.5 REF=JANAF 65}
S2O tpis89S 2.O 1. 0. 0.G 200.000 6000.000 B 80.13140 1
6.02401811E+00 1.00035579E-03-3.91923038E-07 6.69240060E-11-4.16275707E-15 2
-8.76531218E+03-2.93690271E+00 3.01869800E+00 1.08575811E-02-1.25419070E-05 3
6.57657832E-09-1.21573834E-12-8.02370855E+03 1.21738889E+01-6.73948254E+03 4
135758-60-0
S2O+ S-S-O SIGMA=2 STATWT=2 IA=2.3914 IB=17.6795 IC=20.0709 Nu=1210,492,
259 HF298=976.948+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error
@ 1300 K 0.19%.
SSO+ T 1/16S 2.O 1.E -1. 0.G 298.150 6000.000 B 80.13085 1
6.13959103E+00 8.77900348E-04-3.43030476E-07 5.84764925E-11-3.63317042E-15 2
1.15483980E+05-2.80450672E+00 3.82335197E+00 8.66450332E-03-1.06855110E-05 3
6.53059651E-09-1.60363661E-12 1.16056382E+05 8.82277064E+00 1.17499167E+05 4
12143-07-6
S2O- SSO anion SIGMA=2 STATWT=2 IA=2.9280 IB=17.9868 IC=20.9148
Nu=685.4,595.7,266.7 REF=Burcat B3LYP/6-31G(d) HF298=-246.8+/-1.6 kJ thermal e
REF=Nimlos & Elison JPC 90,(1986),2574 {Error in Webbook} Max Lst Sq Error Cp
@ 1200 K 0.12%.
SOS- anion T 1/16S 2.O 1.E 1. 0.G 298.150 6000.000 B 80.13195 1
6.50516702E+00 5.17780144E-04-2.05387631E-07 3.53537433E-11-2.21118350E-15 2
-3.17755928E+04-4.62113539E+00 2.88084693E+00 1.63487475E-02-2.76298428E-05 3
2.19533977E-08-6.70244726E-12-3.10647351E+04 1.26650855E+01-2.96830481E+04 4
488092-02-0
S2O SOS Cyclo Oxadithiirane SIGMA=2 STATWT=1 IA=4.1516 IB=11.4251
IC=15.5767 Nu=807,589,528 REF=Burcat B3LYP/63-1G(d) HF298=32.1+/-1. kcal
REF=Denis Molecular Physics 108,(2010),171 Max Lst Sq Error Cp @ 1200 K 0.16%.
S2O SOS Cyclo T 4/15S 2.O 1. 0. 0.G 200.000 6000.000 B 80.13140 1
6.30894609E+00 7.20128574E-04-2.84932305E-07 4.89643647E-11-3.05890630E-15 2
1.40661762E+04-5.13081258E+00 2.01449722E+00 1.85099727E-02-2.95020167E-05 3
2.22640355E-08-6.49644080E-12 1.49496398E+04 1.55712092E+01 1.61532550E+04 4
N/A
S2O+ SOS Cyclo SIGMA=2 STATWT=2 IA=4.3510 IB=10.3455 IC=14.6966 Nu=837,
623,192.2 HF298=1057.414+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq
Error Cp @ 1200 K 0.14%.
SO2+ SOS cyclo T 1/16S 2.O 1.E -1. 0.G 298.150 6000.000 B 80.13085 1
6.39887592E+00 6.24319907E-04-2.46513433E-07 4.23047413E-11-2.64036530E-15 2
1.25098204E+05-4.12831867E+00 3.10843524E+00 1.39296151E-02-2.17041334E-05 3
1.61812856E-08-4.69885578E-12 1.25793035E+05 1.18191487E+01 1.27176947E+05 4
12597-03-4
S3 Trisulphur SIGMA=2 STATWT=1 IAIBIC=4200. Nu=656,575,256 HF0=146+/-4. kJ
HF298=144.74 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 700 K & 1200 K 0.14%
S3 tpis89S 3. 0. 0. 0.G 200.000 6000.000 B 96.19800 1
6.53302278E+00 4.89117086E-04-1.94120477E-07 3.34257105E-11-2.09106833E-15 2
1.53186530E+04-4.42378063E+00 2.67426151E+00 1.85725510E-02-3.39241252E-05 3
2.89518256E-08-9.41515882E-12 1.60320458E+04 1.37269667E+01 1.74079204E+04 4
12597-04-5
S3- Trisulphur anion SIGMA=2 STATWT=2 A=0.683 B=0.084 C=0.075 Nu=508,224,
546 REF=CCCBDB.NIST.GOV B3LYP/6-31G* 6/2013 HF298=-81.5+/-2.5 kJ thermal elect
REF=Nimlos & Ellison JPC 90,(1986),2574 Max Lst Sq Error Cp @ 1200 K 0.09%.
S3- Sulfur3 anion T 3/16S 3.E 1. 0. 0.G 298.150 6000.000 B 96.19855 1
6.65496566E+00 3.63586998E-04-1.44856400E-07 2.50067520E-11-1.56721305E-15 2
-1.18998332E+04-3.84890910E+00 3.48345260E+00 1.49416304E-02-2.65084898E-05 3
2.18178849E-08-6.83734230E-12-1.13105286E+04 1.11075513E+01-9.80214108E+03 4
19269-85-3
S4 Tetrasulfur Cyclo SIGMA=6 STATWT=1 IAIBIC=60000. Nu=668(2),601,320(2),270
HF0=139.+/-3. kJ HF298=135.63 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 700 K
& 1200 K 0.20%
S4 tpis89S 4. 0. 0. 0.G 200.000 6000.000 B 128.26400 1
9.12781762E+00 9.13784446E-04-3.62719239E-07 6.24637076E-11-3.90794764E-15 2
1.33309374E+04-1.74976107E+01 1.62124479E+00 3.69694158E-02-6.92243749E-05 3
6.03240791E-08-1.99529262E-11 1.46879795E+04 1.76312033E+01 1.63127271E+04 4
12597-10-3
S5 Sulfur Pentaner Cyclo T0=0 SIGMA=1 STATWT=1 IAIBIC=120000. Ir=8.
ROSYM=10 Free rotor. T0=2000. SIGMA=1 STATWT=3. Nu=530,490,180,105,530,460,
250 HF0=136.+/-4. kJ HF298=133. kJ REF=Gurvich 89 Max Lst Sq Error Cp @
1200 K 0.63%
S5 tpis89S 5. 0. 0. 0.G 200.000 6000.000 E 160.33000 1
1.33325960E+01 2.09782536E-04-3.36431685E-07 8.53311588E-11-6.48294924E-15 2
1.13787913E+04-3.48611560E+01 3.27621083E+00 4.32967838E-02-8.47662885E-05 3
8.12574426E-08-2.97793536E-11 1.36965078E+04 1.41196663E+01 1.59953327E+04 4
13798-23-7
S6 Sulfur Hexamer Cyclo I0=0 SIGMA=6 STATWT=1 IAIBIC=425000. Nu=477,263,
390,312,445(2),195(2),462(2),150(2) HF0=105.+/-3. kJ HF298=101.3 kJ
S6 tpis89S 6. 0. 0. 0.G 200.000 2500.000 B 192.39600 1
1.34043558E+01 3.42127317E-03-1.12816145E-06 1.46420087E-10-6.61286087E-15 2
8.10860569E+03-3.42545590E+01 2.69715935E+00 6.86818730E-02-1.43788282E-04 3
1.35427080E-07-4.71805554E-11 9.35349932E+03 1.24775267E+01 1.21853457E+04 4
21459-04-1
S7 Heptasulfur Cyclo SIGMA=1 STATWT=1 IAIBIC=1300000. Nu=518,480,360,270,
236,195,155,527,460,396,285,239,185,145 HF0=116.5+/-3. kJ HF298=111.89 kJ
S7 tpis89S 7. 0. 0. 0.G 200.000 6000.000 B 224.46200 1
1.78534018E+01 1.21114205E-03-4.83082305E-07 8.34576672E-11-5.23294619E-15 2
7.80776842E+03-5.40618730E+01 2.91732736E+00 8.29649517E-02-1.73743030E-04 3
1.63959287E-07-5.74388498E-11 1.01380200E+04 1.37221660E+01 1.34572415E+04 4
10544-50-0
S8 Octasulfur Cyclo SIGMA=8 STATWT=1 IAIBIC=3840000. Nu=477,472(2),434(2),
439(2),408,245(2),234,212,183(2),145(2),56(2) HF0=105.+/-2 kJ HF298=101.28 kJ
REF=Gurvich 89 {HF298=100.42+/-0.63 kJ REF=JANAF 77} Max Lst Sq Error Cp @
*** 1300 K 1.32% ***
S8 tpis89S 8. 0. 0. 0.G 200.000 6000.000 B 256.52800 1
2.04307658E+01 5.18092908E-03-2.91895357E-06 5.97574588E-10-4.13758389E-14 2
5.11843364E+03-6.74373075E+01 4.13158109E+00 9.43298552E-02-2.05775943E-04 3
2.05747851E-07-7.51844045E-11 8.20318834E+03 7.83537207E+00 1.21807686E+04 4
7440-36-0
Sb(s) REFERENCE ELEMENT HF298=0.0 kJ Cp298=25.2 J S298=45.7 J REF=CODATA
From Gurvich's table Thermel 1992 Max Lst Sq Error Cp @ 500 K 0.02%
SB(cr) REF ELEME T 8/13SB 1. 0. 0. 0.S 298.150 903.910 C 121.76000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.85726773E+00 1.06284089E-03-2.76894954E-06 3
4.84532394E-09-1.70047537E-12-8.83442527E+02-1.10909745E+01 0.00000000E+00 4
SB(L) REF ELEME T 8/13SB 1. 0. 0. 0.L 903.910 5000.000 C 121.76000 1
4.02883106E+00 5.10957068E-07-3.06407768E-10 7.33443363E-14-6.07783722E-18 2
8.42881802E+02-1.56395390E+01 4.02908268E+00 2.01946930E-08 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 8.42790546E+02-1.56409167E+01 0.00000000E+00 4
7440-36-0
Sb(g) From Gurvich's table Thermel 1992 HF298=267.175 kJ {HF298=262 kJ
Cp=20.8 J S298=180.2 J REF=CODATA} Max Lst Sq Error Cp @ 2000 K 0.54%
Sb GAS T 8/13SB 1. 0. 0. 0.G 298.150 6000.000 C 121.76000 1
3.07611557E+00-1.15073794E-03 6.95448067E-07-1.27649517E-10 7.73210874E-15 2
3.11860726E+04 4.30128775E+00 2.50079396E+00-8.33296061E-06 2.93879182E-08 3
-4.24415990E-11 2.15009809E-14 3.13881561E+04 7.43424893E+00 3.21335833E+04 4
7789-61-9
SbBr3 TriBromo Antimon SIGMA=3 STATWT=1 IA=112.1844 IB=112.2364 IC=185.7853
Nu=274.4(2),263.8,83.7,64.4(2) HF298=-28.71+/-5. kcal REF=Burcat MOPAC 2000 PM3
HF298(solid)=-259. kJ REF=Wikipedia Max Lst Sq Error Cp @ 400 K 0.22%
SbBr3 T11/13SB 1.BR 3. 0. 0.G 200.000 6000.000 D 361.47200 1
9.83488105E+00 1.75337458E-04-7.01488970E-08 1.21435029E-11-7.62478586E-16 2
-1.74214986E+04-1.08229161E+01 7.03007220E+00 1.66531565E-02-3.67572288E-05 3
3.58976669E-08-1.28722162E-11-1.70236627E+04 1.67376024E+00-1.44473505E+04 4
19952-12-6
SbCl singlet T0=0 SIGMA=1 STATWT=1 IB=25.3139 We=374.6 WeXe=0.6 T0=816.3
We=374.6 WeXe=0.6 REF=Hubert & Herzberg Webbook 2009 + Allendorf for IB
HF298=42.5+/-2.73 kcal REF=Skulan, Nielsen, Melius, Allendorf MP4 JPC A 110,
(2006),5919 {HF298=-2.54 kcal REF=Barin 95} Max Lst Sq Error Cp @ 400. K 0.17%
SbCl singlet T04/09SB 1.CL 1. 0. 0.G 200.000 6000.000 B 157.21270 1
5.13378904E+00-5.74889661E-04 2.20988982E-07-3.64007425E-11 2.20812010E-15 2
1.98449512E+04 6.59865604E-01 2.41329933E+00 1.28928962E-02-2.44407264E-05 3
1.98759474E-08-5.99572087E-12 2.02736185E+04 1.31774474E+01 2.13867083E+04 4
21432-78-0
SbCl2 Antimony Dichloride SIGMA=2 STATWT=2 IA=5.65438 IB=15.2008 IC=15.8936
Nu=1179,798,381.3 HF298=-23.6+/-1.02 kcal REF=Skulan, Nielsen, Melius,
Allendorf MP4 JPC A 110,(2006),5919 {HF298=-18.5 kcal REF=Wagman Evans
et al JPCRD 11,(1982), Suppl. 2} Max Lst Sq Error Cp @ 0.14%
SbCl2 T02/09SB 1.CL 2. 0. 0.G 200.000 6000.000 B 192.66540 1
5.93482013E+00 1.08999381E-03-4.26609277E-07 7.27977714E-11-4.52597505E-15 2
-1.38933126E+04-8.23285793E-01 3.26046441E+00 8.13468529E-03-5.31503869E-06 3
-1.00841552E-09 1.59478097E-12-1.31613843E+04 1.30106100E+01-1.18759133E+04 4
10025-91-9
SbCl3 Antimony Trichloride SIGMA=3 STATWT=1 IA=IB=49.06607 IC=72.40579
Nu=353.9,336.0(2),147.6,118.6(2) HF298=-74.9+/-1.07 kcal REF=Skulan, Nielsen,
Melius, Allendorf MP4 JPC A 110,(2006),5919 {HF298=-75.0 kcal REF=Wagman Evans
et al JPCRD 11,(1982), Suppl. 2; HF298=-50. kcal REF=Takhistov and Golovin J Mol
Struct 784,(2006),47.; HF298=-74.6 kcal REF=Glushko ed. Thermic Constants of
Substances Ref. Books Vol 1-10 Inst. Sci Inf. Moscow 1965 also Barin 1995} Max
SbCl3 T02/09SB 1.CL 3. 0. 0.G 200.000 6000.000 B 228.11810 1
9.72981943E+00 2.86438114E-04-1.14493259E-07 1.98078808E-11-1.24319722E-15 2
-4.06639954E+04-1.46490216E+01 5.51759463E+00 2.44777531E-02-5.31507818E-05 3
5.13625769E-08-1.82868138E-11-4.00472434E+04 4.23196216E+00-3.76909283E+04 4
7647-18-9
SbCl5 Antimony Pentachloride SIGMA=1 STATWT=1 IA=93.0916 IB=IC=111.4057
Nu=379.2(2),355.0,339.4,278,175.3,172.8(2),162.4(2),59.9(2) HF298=-103.5+/-2.18
kcal REF=Skulan, Nielsen, Melius, Allendorf MP4 JPC A 110,(2006),5919
{HF298=-92.93 kcal REF=Barin 95.} Max Lst Sq Error Cp @ 400 K 0.35%
SbCL5 T03/09SB 1.CL 5. 0. 0.G 200.000 6000.000 B 299.02350 1
1.54869771E+01 5.43850014E-04-2.17373802E-07 3.76055163E-11-2.36017400E-15 2
-5.68371308E+04-3.79009433E+01 7.49842062E+00 4.64325927E-02-1.00842443E-04 3
9.74659896E-08-3.47058612E-11-5.56676517E+04-2.09441114E+00-5.20829249E+04 4
25285-72-7
SBF MonoFluoroAntimon SIGMA=1 STATWT=1 T0=0 We=605 WeXe=2.62 Be=0.2792
ALPHAE=0.0020 De=2.3E-7 T0=796.3 We=612.6 WeXe=2.6 Be=0.28059
ALPHAE=0.0020 De=2.4E-7 T0=6816.0 We=616.3 WeXe=2.7 Be=0.2806
ALPHAE=0.0018 De=2.3E-7 HF298=-74.128 kcal REF=Barin 95 Max Lst Sq Error
Cp @ 6000 K 0.30%
SbF T03/09SB 1.F 1. 0. 0.G 200.000 6000.000 B 140.75840 1
5.03332293E+00-5.75565879E-04 3.29303124E-07-6.53261567E-11 4.37256522E-15 2
-1.04517631E+04-2.20146752E-01 1.97345005E+00 1.34491064E-02-2.34261965E-05 3
1.76006797E-08-4.87093301E-12-9.92716684E+03 1.40999416E+01-8.91549833E+03 4
7783-56-4
SbF3 TrifluoroAntimon SIGMA=3 STATWT=1 From Original Table of I. Barin 1995
298-1500 K extrapolated to 4000 K using Wilhoit's polynomials. HF298=-812.5 kJ
REF=Barin 95. {HF298=-175. kcal REF=Takhistov and Golovin J Mol Struct 784,
(2006),47.; HF298=-239. kcal REF=Lias et al JPCRD 17,(1988) Supl 1:
HF298=-194.2 kcal REF=Galkin Basic Propertiesof Inorganic Fluorides Atomizdat
Moscow 1976 + Krasnov Ed.Molec. Const of Inorg Comp. Khimiya, Leningrad 1978}
Max Lst Sq Error Cp @ 500. K 0.17%.
SbF3 B03/09SB 1.F 3. 0. 0.G 298.150 4000.000 C 178.75521 1
8.87021479E+00 1.35894382E-03-4.85074797E-07 7.63330680E-11-4.47034933E-15 2
-1.00544258E+05-1.47836086E+01 1.99190356E+00 3.69570851E-02-7.05841557E-05 3
6.15822022E-08-2.01310886E-11-9.94498006E+04 1.67111795E+01-9.77247006E+04 4
888502-87-2
SbOH singlet Antimon Hydroxide SIGMA=1 STATWT=1 IA=0.1166 IB=9.6725
IC=9.7891 Nu=3681,913.7,599.5 HF298=16.3+/-4.73 kcal REF=Skulan, Nielsen,
Melius, Allendorf MP4 JPC A 110,(2006),5919 Max Lst Sq Error Cp @ 400 K 0.21%
SbOH singlet T04/09SB 1.O 1.H 1. 0.G 200.000 6000.000 B 138.76734 1
4.74522709E+00 1.64977401E-03-5.11951717E-07 7.41133759E-11-4.08711752E-15 2
6.66460161E+03 2.86897766E+00 2.95101770E+00 8.48848813E-03-9.27472084E-06 3
4.02049589E-09-2.32205232E-13 7.01940498E+03 1.15471762E+01 8.20243165E+03 4
888502-87-2
SbOH triplet Antimony Hydroxide SIGMA=1 STATWT=3 IA=0.11327 IB=9.9067
IC=10.0200 Nu=3673,825,567.4 HF298=5.1+/-1.53 kcal REF=Skulan, Nielsen,
Melius, Allendorf MP4 JPC A 110,(2006),5919 Max Lst Sq Error Cp @ 0.15%
SbOH tripet T04/09SB 1.O 1.H 1. 0.G 200.000 6000.000 B 138.76734 1
4.82890610E+00 1.56854299E-03-4.81027411E-07 6.89212295E-11-3.76762023E-15 2
1.01999512E+03 3.60881375E+00 2.76674883E+00 1.07148344E-02-1.51888921E-05 3
1.01968834E-08-2.50799921E-12 1.38048404E+03 1.33114030E+01 2.56640500E+03 4
888456-05-2
Sb(OH)2 Antimony DiHydroxide SIGMA=2 STATWT=2 IA=8.2838 IB=12.1765
IC=20.1640 Ir(OH)=0.1148 ROSYM=2 V(3)=122.4 cm-1 Ir(OH)=0.1148 ROSYM=2
V(3)=1171.7 cm-1 Nu=3662,3661,844,811,592,568,179.5 HF298=-66.7+/-1.51 kcal
REF=Skulan, Nielsen, Melius, Allendorf MP4 JPC A 110,(2006),5919 Max Lst Sq
Error Cp @ 400 K 0.11%
Sb(OH)2 T04/09SB 1.O 2.H 2. 0.G 200.000 6000.000 B 155.77468 1
8.28393561E+00 2.55829311E-03-7.48843512E-07 1.02843581E-10-5.41588070E-15 2
-3.62266489E+04-1.10265295E+01 1.63965914E+00 3.53286165E-02-6.03953426E-05 3
4.78726544E-08-1.42547745E-11-3.51779487E+04 1.95625019E+01-3.35645516E+04 4
13453-11-7
Sb(OH)3 Antymonium TriHydroxide SIGMA=3 STATWT=1 IA=18.7645 IB=18.7667
IC=23.5008 [Ir(OH)=0.1176 ROSYM=2]x3 [V(3)=853.4 cm-1]x2 V(3)=1473. cm-1
Nu=3655(3),853,823.5(2),614.6,585(2),230,154(2) HF298=-152.6+/-1.07 kcal
REF=Skulan, Nielsen, Melius, Allendorf MP4 JPC A 110,(2006),5919 Max Lst Sq
Error Cp @ 900 K 0.15%
Sb(OH)3 T04/09SB 1.O 3.H 3. 0.G 200.000 6000.000 B 172.78202 1
1.25100388E+01 3.31649932E-03-9.35893962E-07 1.24008102E-10-6.31276333E-15 2
-8.07781072E+04-3.24561052E+01-3.21316932E-01 7.09480588E-02-1.33072410E-04 3
1.14056473E-07-3.66024658E-11-7.88809116E+04 2.57880083E+01-7.67908632E+04 4
7803-52-3
SbH3 Antimony triHydride SIGMA=3 STATWT=1 IA+IB=0.93176 IC=1.02067
Nu=1864(3),836.7(2),795.5 HF298=34.6+/-1.00 kcal REF=Skulan, Nielsen, Melius,
Allendorf MP4 JPC A 110,(2006),5919 Max Lst Sq Error Cp @ 1300 K 0.59%.
SbH3 T01/09H 3.SB 1. 0. 0.G 200.000 6000.000 B 124.78382 1
5.19970155E+00 4.67661185E-03-1.77733186E-06 2.97629920E-10-1.82688048E-14 2
1.52898503E+04-3.79348197E+00 3.19635148E+00 3.49548430E-03 1.29554549E-05 3
-1.84844825E-08 7.21553443E-12 1.62216027E+04 8.31215758E+00 1.74112966E+04 4
32679-33-7
Sb2 Antimonium (Stibium) gas T0=0 SIGMA=2 Be=0.050447 We=269.9 WeXe=0.58
De=9.5E-09 T0=14991. We=217.2 WeXe=0.44 T0=19068.9 Be=0.44844 We=218.0
WeXe=0.53 De=9.2E-09 REF=Huber & Herzberg NIST Webbook 2009. HF298=236.0 kJ
REF=WebElements.com 2009 Max Lst Sq Error Cp @ 400 K 0.14%.
SB2 T01/09SB 2. 0. 0. 0.G 200.000 6000.000 B 243.52000 1
4.44926335E+00 8.50731434E-05-2.15467387E-08 3.72963655E-12-2.34166278E-16 2
2.70431984E+04 5.37301663E+00 3.59804769E+00 5.06905048E-03-1.10928478E-05 3
1.08165334E-08-3.87449857E-12 2.71645110E+04 9.16897750E+00 2.83841140E+04 4
12597-17-0
Sb4 Tetrahedron SIGMA=12 STATWT=1 IA=IB=IC=149.4902 Nu=301,202.9(3),138.6(2)
REF=Burcat PM3 HF298=205. kJ REF=CODATA 95 Max Lst Sq Error Cp @ 400 K 0.26%
SB4 tetrahedron T05/09SB 4. 0. 0. 0.G 200.000 6000.000 F 487.04000 1
9.81956909E+00 1.91710392E-04-7.67243899E-08 1.32846975E-11-8.34257545E-16 2
2.16834972E+04-1.34357319E+01 6.64296047E+00 1.90370901E-02-4.23118171E-05 3
4.15076409E-08-1.49288689E-11 2.21277981E+04 6.80226281E-01 2.46556923E+04 4
7440-21-3
Si Silicon REFERENCE ELEMENT HF298=0. kJ REF=Gurvich 1991 Max Lst Sq Error
H-H2 @ 250 K 0.48%
Si(cr) REF ELEMEN T 7/13SI 1. 0. 0. 0.S 200.000 1690.000 B 28.08550 1
1.70109954E+00 3.32598081E-03-2.94070325E-06 1.33612104E-09-2.29081092E-13 2
-6.13563355E+02-8.27262474E+00-1.29121103E-01 1.47197539E-02-2.76490828E-05 3
2.41851693E-08-7.93330222E-12-4.15520577E+02-3.59785902E-01 0.00000000E+00 4
Si(L) tpis91SI 1. 0. 0. 0.L 1690.000 6000.000 B 28.08550 1
3.27138941E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
4.88266711E+03-1.32661107E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-21-3
Si Silicon Atomic levels from NIST database 1997 and Sanford Gordon.
HF298=450+/-8. kJ REF=COX CODATA 1989 Max Lst Sq Error Cp @ 6000 K 0.42%
Si T 7/13SI 1. 0. 0. 0.G 200.000 6000.000 A 28.08550 1
2.58085647E+00-2.06541190E-04 1.93383177E-07-4.57360939E-11 3.37201600E-15 2
5.33829070E+04 5.60524044E+00 3.76474637E+00-7.12058335E-03 1.57314953E-05 3
-1.53821353E-08 5.53181141E-12 5.32050794E+04 3.02228079E-01 5.41222513E+04 4
14067-07-3
Si+ Silicon cation Calculated by B. Mc Bride from Martin 1983 HF298=1242.5 kJ
Si+ g 4/97SI 1.E -1. 0. 0.G 298.150 6000.000 A 28.08495 1
2.64158872E+00-1.49478120E-04 6.00918060E-08-1.05739518E-11 6.84134486E-16 2
1.48706413E+05 4.76759055E+00 4.23261120E+00-7.43108582E-03 1.31425970E-05 3
-1.07435622E-08 3.34175244E-12 1.48410392E+05-2.74005263E+00 1.49438517E+05 4
409-21-2
SiC Silicon Carbide From Gurvich's 1991 original tables HF0=730.+/-20. kJ
REF=Gurvich 1991 {HF298=719.6+/-33 kJ REF=JANAF} Max Lst Sq Error Cp @ 400 K
0.32% @ 1300 K 0.29%
SiC tpis91SI 1.C 1. 0. 0.G 200.000 5000.000 B 40.09620 1
3.60569438E+00 1.08997857E-03-2.65565693E-07 2.83964610E-11-1.14699290E-15 2
8.72518062E+04 6.29351987E+00 3.61870032E+00-1.69837205E-03 1.05445672E-05 3
-1.36592030E-08 5.65166423E-12 8.73209355E+04 6.73629252E+00 8.83931994E+04 4
108549=59-3
SiC2 Cyclo SIGMA=2 STATWT=1 IAIBIC=81.66 Nu=1742,180,837 T0=1100 SIGMA=1
STATWT=1 IB=13. Nu=1904,147,787 T0=11000. SIGMA=1 STATWT=6 T0=13000
SIGMA=1 STATWT=2 T0=15000. SIGMA=1 STATWT=6 T0=18000. SIGMA=1 STATWT=3
T0=20070. SIGMA=1 STATWT=2. HF0=625+/-12 kJ HF298=631.36 kJ REF=Gurvich 91
corrected by B. McBride Max Lst Sq Error Cp @ 2500 K **1.16%**
SiC2 tpis91SI 1.C 2. 0. 0.G 200.000 5000.000 B 52.10690 1
6.79594334E+00 6.41166506E-05 5.85686132E-08 5.09494392E-11-8.24970091E-15 2
7.35214635E+04-9.25719053E+00 4.48177999E+00 9.85019091E-04 9.67775203E-06 3
-1.35404839E-08 5.35726110E-12 7.44935373E+04 4.18708948E+00 7.59348342E+04 4
13966-57-9
SiCl Data taken from Gurvich's table 1991. HF298=142.363+/-40. kJ REF=B.McBride
NASA TP-2002-211556 Max Lst Sq Error Cp 9 700 K 0.04%.
SiCL tpis91SI 1.CL 1. 0. 0.G 200.000 6000.000 B 63.53820 1
4.39198397E+00 1.85994034E-04-7.13210523E-08 1.89681215E-11-1.60705131E-15 2
1.57842905E+04 3.47826555E+00 3.67188028E+00 3.62626411E-03-6.57182298E-06 3
5.63739948E-09-1.83970287E-12 1.59141045E+04 6.84925999E+00 1.71222620E+04 4
13569-32-9
SiCl2 SIGMA=2. STATWT=1 IAIBIC=5900. Nu=512.5,501.4,202.2 HF0=-163.2+/-4.2
kJ REF=Gurvich 1991 Max Lst Sq Error Cp @ 700 K 0.21%
SiCL2 tpis91SI 1.CL 2. 0. 0.G 200.000 6000.000 B 98.99090 1
6.66685601E+00 3.50875813E-04-1.39715158E-07 2.41100753E-11-1.51056863E-15 2
-2.16997234E+04-4.42268697E+00 2.99426221E+00 1.93692231E-02-3.87596130E-05 3
3.54295462E-08-1.21328024E-11-2.10881047E+04 1.24693047E+01-1.96126154E+04 4
19165-34-5
SiCL3 Trichlorosilyl Radical SIGMA=3 STATWT=2 IAIBIC=74000. Nu=470,240,
582(2),200(2) HF0=-335.+/-10 kJ {HF298=-317.98+/-6.6 kJ REF=Ho & Melius
JPC 94,(1990),5120 HF298=-390.37 kJ REF=JANAF 1977} Max Lst Sq Error Cp @
700 K 0.25%
SiCL3 tpis91SI 1.CL 3. 0. 0.G 200.000 6000.000 B 134.44360 1
9.38506188E+00 6.46782805E-04-2.57330851E-07 4.43826188E-11-2.77966811E-15 2
-4.34244210E+04-1.59536480E+01 2.93759801E+00 3.36963404E-02-6.68832728E-05 3
6.08270426E-08-2.07615914E-11-4.23369913E+04 1.37760842E+01-4.04439552E+04 4
10025-78-2
SiHCL3 TrichloroSilane SIGMA=3 STATWT=1 IA=IB=34.3279 IC=64.4220 Nu=2261,
811(2),600(2),499,254,176(2) HF298=496.22+/-4.2 kJ REF=JANAF 1976
{HF298=-490.11+/-4.2 kJ REF=Ho & Melius JPC 94,(1990),5120} Max Lst Sq Error
Cp @ 1300 K 0.28%
SiHCL3 j12/76SI 1.H 1.CL 3. 0.G 200.000 6000.000 B 135.45154 1
1.01773476E+01 2.74233559E-03-1.04129791E-06 1.74343391E-10-1.07022049E-14 2
-6.31511844E+04-2.17895350E+01 2.15272591E+00 3.82473675E-02-6.49165574E-05 3
5.38067326E-08-1.72482422E-11-6.15479149E+04 1.65071075E+01-5.96814485E+04 4
10026-04-7
SiCL4 TetraChloroSilane SIGMA=12 STATWT=1 IAIBIC=262000. Nu=616.3(3),423.1,
220.3(3),145.2(2) HF298=-662.2+/-0.8 kJ REF=Gurvich 1991 {HF298=-662.75
+/-4.2 kJ HF0=-660.57 kJ REF=JANAF 1970} Max Lst Sq Error Cp @ 700 K 0.23%
SiCL4 tpis91SI 1.CL 4. 0. 0.G 200.000 6000.000 B 169.89630 1
1.21208679E+01 9.23096871E-04-3.66895768E-07 6.32375916E-11-3.95872959E-15 2
-8.35183751E+04-3.00002311E+01 3.58461520E+00 4.37387527E-02-8.52183623E-05 3
7.65080633E-08-2.58767210E-11-8.20427820E+04 9.56277340E+00-7.96438996E+04 4
13966-66-0
SiF2 Difluorosilicon SIGMA=2 STATWT=1 IA=2.8256083 IB=9.3347931
IC=12.160355 Nu=343,843,855 REF=JACOX HF298=-149.86+/-4. kcal HF0=149.67
kcal REF=Ho & Melius JPC 94,(1990),5120 Max Lst Sq Error Cp @ 6000 K 0.17%
SiF2 T 8/03SI 1.F 2. 0. 0.G 200.000 6000.000 B 66.08231 1
6.19390519E+00 8.33925041E-04-3.28508545E-07 5.62901775E-11-3.50955198E-15 2
-7.74832375E+04-5.09916171E+00 2.97179653E+00 1.12488760E-02-1.21015308E-05 3
4.86338012E-09-2.30419482E-13-7.67006540E+04 1.10843008E+01-7.54120495E+04 4
14835-14-4
SiF3 Trifluorosilicon Radical SIGMA=3 STATWT=2 IA=IB=11.219989 IC=20.422257
Nu=290(2),406,834,954(2) REF=Jacox Webbook 2003 HF298=-237.42+/-1.9 kcal
HF0=-236.73 kcal REF=Ho & Melius JPC 94,(1990),5120 Max Lst Sq Error Cp @
1300 K 0.22%
SiF3 T 8/03SI 1.F 3. 0. 0.G 200.000 6000.000 B 85.08071 1
8.53373721E+00 1.51373466E-03-5.95570184E-07 1.01971950E-10-6.35433845E-15 2
-1.22404807E+05-1.58446010E+01 2.73118713E+00 2.17689381E-02-2.75719554E-05 3
1.60951524E-08-3.47580296E-12-1.21042135E+05 1.30072861E+01-1.19473701E+05 4
7783-61-1
SiF4 Tetafluorosilicon SIGMA=12 STATWT=1 IA=IB=IC=20.395102 Nu=268(2),
389(3),800,1032(3). REF= Shimanouchi (Webbook) HF298=-385.99+/-1 kcal
HF0=-384.78 kcal REF=Ho & Melius JPC 94,(1990),5120 Max Lst Sq Error Cp @
1300 K 0.27%
SIF4 T 8/03SI 1.F 4. 0. 0.G 200.000 6000.000 B 104.07911 1
1.07428193E+01 2.32397079E-03-9.12894519E-07 1.56145418E-10-9.72346468E-15 2
-1.98002728E+05-2.89723090E+01 2.32194412E+00 3.25987937E-02-4.37937019E-05 3
2.84077065E-08-7.23442490E-12-1.96043612E+05 1.27516051E+01-1.94236601E+05 4
13465-71-9
SiHF3 Trifluorosilane SIGMA=3 STATWT=1 IA=IB=11.689916 IC=20.337374
Nu=306(2),425,844(2),858,998(2),2316 REF=Shimanouchi (Webbook) HF298=-288.64
+/-1.3 kcal HF0=286.96 kcal REF=Ho & Melius JPC 94,(1990),5120 Max Lst Sq
Error Cp @ 1300 K 0.34%
SIHF3 T 8/03SI 1.F 3.H 1. 0.G 200.000 6000.000 B 86.08865 1
9.16502323E+00 3.75614479E-03-1.43309291E-06 2.40660850E-10-1.48026591E-14 2
-1.48632262E+05-2.10748370E+01 1.96239441E+00 2.53209108E-02-2.32513149E-05 3
6.98460431E-09 6.97338685E-13-1.46767690E+05 1.55974888E+01-1.45248458E+05 4
13765-44-1
SiH3 Silyl Radical SIGMA=3 STATWT=2 IAIBIC=0.36E-117 Nu=1999(2),1995,996,
925(2) REF=Gurvich 1979 HF298=198.45+/-4.2 kJ REF=Ho & Melius JPC 94(1990),5120
{HF298=209.38+/-10. kJ REF=Gurvich; HF298=195.57+/-8 kJ REF=Burcat G3B3} Max
SiH3 Silyl T 9/10SI 1.H 3. 0. 0.G 200.000 6000.000 B 31.10932 1
4.64410852E+00 5.16792610E-03-1.95245477E-06 3.25695901E-10-1.99385700E-14 2
2.19041121E+04-2.68493651E+00 3.82671618E+00-2.54395708E-03 2.63637702E-05 3
-3.10117678E-08 1.15305756E-11 2.26629674E+04 4.07337310E+00 2.38679128E+04 4
7803-62-5
SiH4 Silane SIGMA=12 STATWT=1 IAIBIC=0.844 Nu=2189.38(3),2187,974.6(2),
914.2(3) HF298=34.7+/-1.5 kJ REF=Gurvich 91 {HF298=34.31+/-2. kJ HF0=43.92 kJ
REF=JANAF 1976; HF298=34.27 kJ REF=Ho& Melius JPC 94,(1990),5120} Max Lst Sq
Error Cp @ 1300 K 0.66%
SiH4 Silane tpis91SI 1.H 4. 0. 0.G 200.000 6000.000 B 32.11726 1
4.94593161E+00 7.63968580E-03-2.85610284E-06 4.73192416E-10-2.88329077E-14 2
1.90493028E+03-6.83351181E+00 3.21451857E+00 6.18295432E-04 2.98188129E-05 3
-3.85948260E-08 1.51170732E-11 2.99322331E+03 5.04679455E+00 4.17342694E+03 4
34826-51-2
SiH4+ Silane cation SIGMA=12 STATWT=2 IA=0.7651 IB=0.9699 IC=1.356
Nu=2414,2354,1893,1563,962,804,627,604,558 REF=CCCBDB.NIST.gov also Burcat G3B3
HF298=1144.596+/-8. kJ REF=Burcat G3B3 Thermal Electron Max Lst Sq Error Cp @
1300 K 0.59%.
SiH4+ cation H T 6/16SI 1.H 4.E -1. 0.G 298.150 6000.000 B 32.11671 1
6.20188523E+00 6.44031463E-03-2.40636997E-06 3.98580953E-10-2.42837962E-14 2
1.35136768E+05-1.21831297E+01 1.45277113E+00 2.13362347E-02-2.28845012E-05 3
1.52487409E-08-4.54311844E-12 1.36455193E+05 1.21453892E+01 1.37662472E+05 4
7631-86-9
SiO2 Quarz DATA from Gurvich 91 Data read in from B. McBride HF298=-910.7+/-1.
kJ {REF=JANAF HF298(S)=-910.857 +/- 1.7 kJ} Missing polynomials for the 848-
1200 K range. Max Lst Sq Error Cp @ 1400 K *** 15.6%***
SiO2(a-qz) tpis91SI 1.O 2. 0. 0.C 200.000 848.000 B 60.08430 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 9.36474238E-01 1.16907140E-02 3.31333870E-05 3
-9.45835661E-08 6.37504640E-11-1.10466139E+05-4.59778443E+00-1.09531410E+05 4
SiO2(b-crt) T 7/13SI 1.O 2. 0. 0.C 1200.000 1996.000 B 60.08430 1
6.93617502E+02-1.71199794E+00 1.58417730E-03-6.44787938E-07 9.75701644E-11 2
-3.31368027E+05-3.66330403E+03 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.09531410E+05 4
SiO2(L) tpis91SI 1.O 2. 0. 0.L 1996.000 6000.000 B 60.08430 1
1.00426844E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.13997601E+05-5.55336303E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.09531410E+05 4
13759-10-9
SiS2 Silicon Disulfide Data from Barin Database 1989 HF298(S)=-213.384 kJ.
SiS2 Solid B /89SI 1.S 2. 0. 0.S 298.150 1363.000 C 92.21750 1
8.40271418E+00 3.13408157E-03-2.30381538E-06 1.32114291E-09-2.82789755E-13 2
-2.82649031E+04-3.89938340E+01 8.91436638E+00 1.35634414E-03 2.22767520E-09 3
-3.02264623E-12 1.41797358E-15-2.83821677E+04-4.15331497E+01-2.56640500E+04 4
SiS2 Liquid B /89SI 1.S 2. 0. 0.L 1363.000 1500.000 C 92.21750 1
1.20789350E+01-2.42499074E-06 8.45243131E-10 0.00000000E+00 0.00000000E+00 2
-3.04270857E+04-6.17829516E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.56640500E+04 4
1590-87-0
Si2H6 DiSilane H3Si-SiH3 SIGMA=6 STATWT=1 IAIBIC=518.21864 E-117
REF=Webbook Ir=0.4818 ROSYM=3 V(3)=315. cm-1 REF=Allendorf's Database 2006
Nu=2248.7(2),2238.4(2),2225(2),957.4(2),945(2),931,856,638.7(2),433,381.3(2)
REF=Burcat G3B3 HF298=80.30+/-1.5 kJ REF=Rappaport & Appeloig The Chemistry of
Silicon Wiley 1998 Vol 2. {Hf298=79.9+/-4.2 kJ REF= Allendorf's Database 2006;
HF298=73.64+/-8 REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 K 0.21%.
SI2H6 Disilane T09/10SI 2.H 6. 0. 0.G 200.000 6000.000 B 62.21864 1
9.27970583E+00 1.15438897E-02-4.30500975E-06 7.12124359E-10-4.33460116E-14 2
5.70403468E+03-2.46974582E+01 1.55260596E+00 3.33462766E-02-2.85791017E-05 3
1.35479063E-08-2.68032304E-12 7.93975499E+03 1.53947660E+01 9.65781507E+03 4
12033-76-0 or 12163-95-0
Si2N2O Silicon Oxynitride REF=Fegley Comm. Am. Ceram. Soc. 1981 C124-C126
HF298(S)=-947.7 kJ Max Lst Sq Error Cp @ 500 K ***1.00%***
Si2N2O(cr) g 7/95SI 2.N 2.O 1. 0.S 298.150 2500.000 C 100.18388 1
8.18920340E+00 1.14248449E-02-7.62302274E-06 2.62439099E-09-3.38291627E-13 2
-1.17067385E+05-4.49072095E+01-2.02068120E+01 1.70481775E-01-3.36425863E-04 3
3.00240707E-07-9.98126821E-11-1.13108089E+05 8.22531652E+01-1.13981461E+05 4
12033-89-5
Si3N4 Silicon Nitride From Gurvich's table HF298(S)=-787.8 +/-3. kJ
Si3N4(cr) tpis91SI 3.N 4. 0. 0.S 200.000 298.150 B 140.28346 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-8.41188419E-01 4.03409573E-02 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-9.62922439E+04 7.10843810E-01-9.47500213E+04 4
Si3N4(cr) tpis91SI 3.N 4. 0. 0.S 298.150 4000.000 B 140.28346 1
1.04649386E+01 1.12828863E-02-3.57685607E-06 5.27937585E-10-2.11602722E-14 2
-9.86272304E+04-5.56190486E+01-4.41420864E+00 8.69688991E-02-1.50867590E-04 3
1.28733051E-07-4.17424054E-11-9.62012076E+04 1.28170867E+01-9.47500213E+04 4
7440-31-5
Sn Stanum Calculated from atomic levels by Moore 1971 HF298=301.2+/-1.5 kJ
REF=Cox CODATA 1989 Max Lst Sq Error Cp @ 1300 K ****2.22%***
Sn g 7/97SN 1. 0. 0. 0.G 200.000 6000.000 A 118.71000 1
4.57482681E+00-6.10308874E-04-1.01814380E-08 2.65202759E-11-2.61470497E-15 2
3.43375596E+04-6.81598202E+00 3.27174727E+00-7.88384152E-03 2.46249607E-05 3
-2.29308748E-08 6.89625049E-12 3.54252671E+04 3.06908288E+00 3.62258269E+04 4
51377-97-0
Sn+ Stanum cation Calculated by B. Mc Bride from Moore NSRDS-NBS 35 VOL 1 1971
HF298=1015.95 kJ Max Lst Sq Error Cp @ 1200 K ***1.34%***
Sn+ g 7/97SN 1.E -1. 0. 0.G 298.150 6000.000 A 118.70945 1
9.09334592E-01 2.61287498E-03-1.00435567E-06 1.54375136E-10-8.50398656E-15 2
1.22053624E+05 1.55657513E+01 2.40922493E+00 7.42875865E-04-2.09253811E-06 3
2.29144488E-09-6.87282516E-13 1.21452949E+05 7.07630428E+00 1.22189994E+05 4
64864-45-5
Sn- Stanum anion Calculated by B. McBride from Hotop JPCRD 14,(1985),731
HF298=179.5 kJ REF=B.McBride {HF298=193.8+/-2.4 kJ REF=Miller, Miller et al
Phys. Rev A 33,(1983),3558} Max Lst Sq Error Cp @ 6000 K 0.42%.
Sn- g 9/97SN 1.E 1. 0. 0.G 298.150 6000.000 B 118.71055 1
3.38410748E+00-8.80815481E-04 3.38544837E-07-5.70544873E-11 3.51582419E-15 2
2.06352172E+04 2.78085147E+00 7.36518531E-01 1.42320567E-02-2.99454816E-05 3
2.60259129E-08-8.26070834E-12 2.09531485E+04 1.44706226E+01 2.15882775E+04 4
7646-78-8
SnCl4 Tetrachlorostanum SIGMA=12 STATWT=1 IA=IB=IC=82.3568 Nu=104(2),134(3),
366,403(3) REF(Vib)=Shimanouchi. HF298=-114.4+/-1 kcal REF=Allendorf & Melius
JPC 109,(2005),4939. {HF298=114.36 kcal REF=Gurvich 91} Max Lst Sq Error Cp @
400 K 0.31%.
SnCL4 A 6/05SN 1.CL 4. 0. 0.G 200.000 6000.000 B 260.52080 1
1.25468107E+01 4.79645391E-04-1.91534394E-07 3.31148945E-11-2.07745631E-15 2
-6.14347051E+04-2.80448484E+01 6.07625961E+00 3.67563794E-02-7.83942220E-05 3
7.48718751E-08-2.64443330E-11-6.04561975E+04 1.14105530E+00-5.75679866E+04 4
13765-46-3
SnH3 Trihydrostanum Radical SIGMA=3 STATWT=2 IA=IB=0.82007 IC=1.318462
Nu=628.2,688.2(2),1758,1770.2(2) HF298=61.7+/-1 kcal/mol REF=Allendorf & Melius
JPC A 109,(2005),4939 Max Lst Sq Error Cp @ 1300 K 0.57%.
SnH3 A 6/03SN 1.H 3. 0. 0.G 200.000 6000.000 B 121.73382 1
5.74268626E+00 4.17438755E-03-1.59271756E-06 2.67398805E-10-1.64420757E-14 2
2.88099739E+04-5.79999417E+00 2.51665233E+00 1.19692102E-02-8.98742665E-06 3
4.28077808E-09-1.20390097E-12 2.98376466E+04 1.13462623E+01 3.10484683E+04 4
2406-52-2
SnH4 Tetrahydrostanum SIGMA=12 STATWT=1 IA=IB=IC=1.30953 Nu=677.4(3),
730(2),1797(3),1811 HF298=38.9+/-1 kcal REF=Allendorf & Melius JPC A 109,
(2005),4939 {HF298=39.0 +/-0.5 kcal REF=Wagman (CODATA) max Lst Sq Error Cp
@ 1300 K 0.62%.
SnH4 A 6/05SN 1.H 4. 0. 0.G 200.000 6000.000 B 122.74176 1
6.87731163E+00 6.00435553E-03-2.29126546E-06 3.84721086E-10-2.36582342E-14 2
1.67360992E+04-1.45555411E+01 1.45448972E+00 1.97331667E-02-1.50202098E-05 3
5.71807525E-09-9.34057366E-13 1.83862382E+04 1.39894617E+01 1.95751283E+04 4
15086-10-9
T Tritium Calculated from Gurvich's THERMEL table 1992 HF298=53.387 kcal
T Tritium (g) T 9/10T 1. 0. 0. 0.G 298.150 6000.000 C 3.01605 1
2.49998502E+00 2.43707072E-08-2.90326886E-11 7.16590067E-15-5.12428637E-19 2
2.61198580E+04 1.19729356E+00 2.49999907E+00-4.39694760E-07 2.02542822E-09 3
-2.95667708E-12 1.35888236E-15 2.61198603E+04 1.19728142E+00 2.68652281E+04 4
10028-17-8
T2 DiTritium REFERENCE ELEMENT HF298=0.0 Calculated using Gurvich's Thermel
table 1992 Max Lst Sq Error Cp @ 5500 K 0.17%
T2 Tritium (g) T 9/10T 2. 0. 0. 0.G 298.150 6000.000 C 6.0321 1
2.82044005E+00 1.59054981E-03-5.64601724E-07 9.75833422E-11-6.18749061E-15 2
-8.68446069E+02 2.01899337E+00 3.64109204E+00-8.65662385E-04 1.42827139E-06 3
2.19963733E-10-4.85880795E-13-1.05993944E+03-2.11096427E+00 0.00000000E+00 4
7440-26-8
Tc Technetium REFERENCE ELEMENT HF298=0.0 Calculated from Gurvich's tables
THERMEL 1992 Max Lst Sq Error Cp @ 1000 K 0.08%.
Tc (cr) REFER ELET02/13TC 1. 0. 0. 0.S 298.150 2430.000 C 97.90720 1
2.80123297E+00 9.51349420E-04-1.79886863E-07 6.13564705E-11-7.90303699E-15 2
-8.85760758E+02-1.22939107E+01 2.07385558E+00 4.78954377E-03-7.79166238E-06 3
6.74624891E-09-2.19183692E-12-7.74658369E+02-8.98398625E+00 0.00000000E+00 4
Tc (l) REFER ELE T02/13TC 1. 0. 0. 0.L 2430.000 6000.000 C 97.90720 1
5.65062349E+00 2.02808712E-06-6.78954269E-10 9.81342398E-14-5.22645210E-18 2
-1.49498470E+03-3.08715328E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-26-8
Tc Technetium (gas) HF298=635. kJ Calculated using Gurvich's Thermel table 1992
Max Lst Sq Error Cp @ 2500 K ***3.7%***.
Tc Technetium T02/13TC 1. 0. 0. 0.G 298.150 6000.000 C 97.90720 1
6.21216643E-01 5.00671094E-03-2.71976262E-06 5.86712711E-10-4.20600356E-14 2
7.60096026E+04 1.69753371E+01 2.46885520E+00 9.01904223E-04-5.24648493E-06 3
1.00832046E-08-4.75466146E-12 7.56250055E+04 7.59312308E+00 7.63725102E+04 4
20205-77-0
Tc+ Technetium Cation HF298=709.594 kJ Calculated using Gurvich's Thermel table
Tc+(g) Cation T 1/15TC 1.E -1. 0. 0.G 298.150 6000.000 C 97.90665 1
-1.68847527E-01 4.74193575E-03-2.04625024E-06 3.51159548E-10-2.11547665E-14 2
8.55611820E+04 2.23688855E+01 2.33741711E+00 1.42034698E-03-4.34669061E-06 3
5.28184592E-09-1.83607663E-12 8.46128380E+04 8.33820007E+00 8.53440369E+04 4
13494-80-9
Te(s,liq) Telurium REFERENCE ELEMENT HF298=0. kJ REF=Gurvich's Thermel table
Te(s) REF ELEMENT T 1/15TE 1. 0. 0. 0.S 298.150 722.950 C 127.60000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.93644258E+00 5.87874871E-04-4.01250365E-07 3
7.77779154E-10-3.65326638E-13-8.99448974E+02-1.09517703E+01 0.00000000E+00 4
Te(liq) REF ELEME T 1/15TE 1. 0. 0. 0.L 722.950 1902.950 C 127.60000 1
4.02660059E+00-2.93433770E-04 2.99572382E-07-1.33745343E-10 2.20909373E-14 2
6.83757751E+02-1.45751238E+01 1.93329663E+02-6.10477767E-01 6.55082512E-04 3
-2.34013324E-07 0.00000000E+00-4.33138055E+04-9.61476109E+02 0.00000000E+00 4
13494-80-9
Te(g) Telurium From Gurvich's Thermel Table 1992 HF298=209.459 kJ Max Lst Sq
Error Cp @ 1300 K 0.46%.
Te(g) Telurium T 1/15TE 1. 0. 0. 0.G 298.150 6000.000 C 127.60000 1
2.28858841E+00 1.92614761E-04 8.99820590E-08-3.30846113E-11 2.68367870E-15 2
2.45454087E+04 8.97083774E+00 2.48387930E+00 1.28040462E-04-3.38457403E-07 3
3.17182601E-10-4.98606613E-14 2.44481601E+04 7.79699045E+00 2.51920327E+04 4
25474-65-7
Te+ Telurium cation Calculated from Gurvich's Termel table 1992 HF298=259.406
kcal Max Lst Sq Error Cp @ 5500 K ***2.95%***
Te+ cation HF T 1/15TE 1.E -1. 0. 0.G 298.150 6000.000 C 127.59945 1
2.39781085E+00 2.64576026E-04-2.52679769E-07 1.00744783E-10-1.04842125E-14 2
1.29823102E+05 8.04429787E+00 2.49541701E+00 3.28972394E-05-8.11384758E-08 3
8.33580014E-11-3.05660986E-14 1.29792518E+05 7.52678260E+00 1.30537422E+05 4
16050-77-4
Te- Telurium anion Calculated from Gurvich's Termel table 1992 HF298=3.409 kcal
Te- anion H T 1/15TE 1.E 1. 0. 0.G 298.150 6000.000 C 127.60055 1
2.34896768E+00 1.57390528E-04 2.92360065E-08-1.76602669E-11 1.64970907E-15 2
1.03947863E+03 8.38743575E+00 2.49523827E+00 3.07864236E-05-5.50936650E-08 3
4.09434138E-12 4.45582853E-14 9.70599610E+02 7.52782456E+00 1.71546561E+03 4
7440-33-7
W Tungsten REFERENCE ELEMENT Taken from JANAF Tables 1966
W(cr) REF ELEMENT j 6/66W 1. 0. 0. 0.S 200.000 2600.000 C 183.84000 1
2.60236087E+00 9.20955167E-04-3.22376790E-07 1.22450891E-10-1.60015400E-14 2
-7.86862957E+02-1.11025130E+01 1.63062672E+00 8.86791911E-03-2.11727341E-05 3
2.25270259E-08-8.54544897E-12-7.33745920E+02-7.24762635E+00 0.00000000E+00 4
W(cr) j 6/66W 1. 0. 0. 0.C 2600.000 3200.000 C 183.84000 1
-9.75244372E+01 1.47975052E-01-8.01533294E-05 1.90005082E-08-1.64316251E-12 2
5.31982485E+04 5.71698266E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
W(cr) j 6/66W 1. 0. 0. 0.C 3200.000 3680.000 C 183.84000 1
-3.98259537E+03 4.65395789E+00-2.03409731E-03 3.94317265E-07-2.85755667E-11 2
2.72577137E+06 2.41193460E+04 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
W(L) j 6/66W 1. 0. 0. 0.L 3680.000 6000.000 C 183.84000 1
4.27734166E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
2.75467476E+03-2.08629067E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-33-7
W Data calculated from Moore 1971 levels. HF0=850+/-5 kJ REF=Gurvich 1982
Max Lst Sq Error Cp @ 1300 K ***4.46%****
W g 4/98W 1. 0. 0. 0.G 200.000 6000.000 ? 183.84000 1
6.33925271E+00-1.45843291E-03-1.91586930E-08 9.96011030E-11-1.02301182E-14 2
9.94490638E+04-1.71151491E+01 3.18637795E+00-6.40302261E-03 1.66668737E-05 3
-6.94699819E-09-1.55219874E-12 1.01582266E+05 4.00007030E+00 1.02380480E+05 4
16557-44-1
W+ Tungsten Cation Data calculated from Moore 1971 levels. HF0=1620.395 kJ
REF=McBride 1997 Max Lst Sq Error Cp @ 6000 K ***1.52%***
W+ Tungsten cationg 7/97W 1.E -1. 0. 0.G 298.150 6000.000 B 183.83945 1
2.35557048E+00 2.37660883E-03-1.14811065E-06 2.34683734E-10-1.67014563E-14 2
1.94851185E+05 7.24927879E+00 2.94863629E+00-5.31998154E-03 1.87433814E-05 3
-1.92916023E-08 6.72161706E-12 1.95009825E+05 5.72755206E+00 1.95783151E+05 4
64847-13-8
W- Tungsten Anion Data calculated by McBride 1999 HF298=770.6+/-2.1 kJ
REF=Lindahl et al Eur Phys J D 60,(2010),219 {HF298=766.392 kJ REF=McBride
1999} Max Lst Sq Error Cp none
W- anion T 1/15W 1.E 1. 0. 0.G 298.150 6000.000 D 183.84055 1
2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
9.19359736E+04 8.46116967E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 9.19359736E+04 8.46116967E+00 9.26813486E+04 4
12070-12-1
WC(cr) See CW W 1.C 1. 0. 0.C 298.150 2500.000 C 195.85070 1
74966-78-2
WBr Tungsten Bromide T0=0. SIGMA=1 STATWT=4 Be=0.05254 We=321.4 WeXe=0.80
ALPHAE=0.00015 T0=5000. STATWT=2 T0=15000. STATWT=20. HF298=586.2+/-84.kJ
REF=JANAF 6/67 Max Lst Sq Error Cp @ 6000. K 0.35%
WBr j 6/67W 1.BR 1. 0. 0.G 200.000 6000.000 D 263.74400 1
4.28297161E+00 3.03219603E-04-1.28934689E-07 4.63367264E-11-4.41245569E-15 2
6.92231502E+04 8.30890339E+00 3.35638691E+00 6.23988846E-03-1.35283714E-05 3
1.30233908E-08-4.59211400E-12 6.93211562E+04 1.22938140E+01 7.05032527E+04 4
74947-50-5
WCl Tungsten Chloride T0=0 SIGMA=1 STATWT=4 Be=0.11105 We=455.4 WeXe=1.46
ALPHAE=0.00042 T0=5000. STATWT=2. T0=15000. STATWT=20. HF298=553.54+/-42.kJ
REF=JANAF 6/67 Max Lst Sq Error Cp @ 6000 K 0.36%.
WCl j 6/67W 1.CL 1. 0. 0.G 200.000 6000.000 D 219.29270 1
4.22649169E+00 3.62442125E-04-1.52455974E-07 5.03886869E-11-4.66602023E-15 2
6.52932312E+04 7.28697902E+00 2.88190838E+00 8.03088699E-03-1.63475027E-05 3
1.50834283E-08-5.16652049E-12 6.54760519E+04 1.32835604E+01 6.65751800E+04 4
13520-76-8
WO2Cl2 Cristal From JANAF Tables 3/67 HF298=-780.316+/-5.9 kJ Max Lst Sq
Error Cp @ 700 K 0.16%.
WO2CL2(cr) j 3/67W 1.O 2.CL 2. 0.S 298.150 1000.000 286.74420 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.08827653E+01-3.96947576E-03 4.51856099E-05 3
-4.82775164E-08 1.52975096E-11-9.72292033E+04-3.82797722E+01-9.38499082E+04 4
13520-76-8
WO2CL2 Tungsten Dichloro Dioxide SIGMA=2 STATWT=1 IAIBIC=116512.E-117
Nu=984,972,400(2),300(2),150,100(2) HF298=-671.532+/-25 kJ REF=JANAF 1967
WO2CL2 j 3/67W 1.O 2.CL 2. 0.G 200.000 6000.000 C 286.74420 1
1.17084638E+01 1.33531977E-03-5.25856205E-07 9.00932946E-11-5.61667754E-15 2
-8.45864442E+04-2.51706965E+01 5.05308302E+00 3.01435063E-02-5.13841854E-05 3
4.23390621E-08-1.35490619E-11-8.32359334E+04 6.72689543E+00-8.07662749E+04 4
13520-78-0
WOCl4 Cristal From JANAF Tables of 3/67 HF298=-671.114+/-8.4 kJ Max Lst Sq
WOCl4(Cr) j 3/67W 1.O 1.CL 4. 0.S 298.150 484.000 C 341.65020 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.38738184E+01 1.23061321E-02 6.98588132E-07 3
-5.84841983E-10 0.00000000E+00-8.54044637E+04-6.19595541E+01-8.07160013E+04 4
WOCL4(L) j 3/67W 1.O 1.CL 4. 0.L 484.000 6000.000 C 341.65020 1
2.18899250E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-8.23665597E+04-9.42232052E+01 2.18899250E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-8.23665597E+04-9.42232052E+01-8.07160013E+04 4
13520-78-0
WOCL4 Tungsten TetraChlorideOxide SIGMA=2 STATWT=1 IAIBIC=587434.E-117
Nu=1000(2),480(2),350(2),300(2),200(2),100(2) HF298=-573.493+/-20.9 kJ
REF=JANAF 67 Max Lst Sq Error Cp @ 400 & 1200 K 0.22%
WOCL4 j 3/67W 1.O 1.CL 4. 0.G 200.000 6000.000 C 341.65020 1
1.43949742E+01 1.66382972E-03-6.56280956E-07 1.12558828E-10-7.02246830E-15 2
-7.36793839E+04-3.79578297E+01 4.37899676E+00 4.85586643E-02-8.95005811E-05 3
7.81338428E-08-2.60628634E-11-7.17902098E+04 9.26427252E+00-6.89749606E+04 4
13283-01-7
WCl6 (S,L) Data extracted by B. McBride from JANAF 12/66 tables HF298=-593.71
+/-25.1 kJ Max Lst Sq Error Cp @ 300 K ***1.7%****
WCL6(I) j12/66W 1.CL 6. 0. 0.S 298.150 503.000 C 396.55620 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.74740936E+03 1.78247399E+01-6.65327306E-02 3
1.09172301E-04-6.64477799E-08 6.07567052E+04 6.79421490E+03-7.14064930E+04 4
WCL6(II) j12/66W 1.CL 6. 0. 0.S 503.000 555.000 C 396.55620 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.26447500E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.59514259E+04-9.58124864E+01-7.14064930E+04 4
WCL6(III) j12/66W 1.CL 6. 0. 0.L 555.000 6000.000 C 396.55620 1
2.41544000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-7.59841831E+04-1.03901289E+02 2.41544000E+01 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.59841831E+04-1.03901289E+02-7.14064930E+04 4
13283-01-7
WCl6 HexachloroTungsten SIGMA=24 STATWT=1 IAIBIC=1740030.E-117 Nu=360,340(2),
375(3),140(3),180(3),120(3) HF298=-493.712+/-25.1 kJ REF=JANAF 1966 Max Lst
WCL6 j12/66W 1.CL 6. 0. 0.G 200.000 6000.000 C 396.55620 1
1.83404299E+01 6.99111757E-04-2.79410160E-07 4.83353544E-11-3.03348955E-15 2
-6.50241820E+04-5.46553538E+01 8.13866574E+00 5.91975480E-02-1.28399091E-04 3
1.23996062E-07-4.41277507E-11-6.35270637E+04-8.90738885E+00-5.93795666E+04 4
51621-16-0
WF MonoFluoroTungsten Radical From Webbook tables of JANAF 67. HF298=386.18
kJ Max Lst Sq Error Cp @ 400 & 1800 K 0.05%
WF (g) JANAF T11/13W 1.F 1. 0. 0.G 298.150 900.000 C 202.83840 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.13613137E+00 8.98109803E-03-8.84327993E-06 3
2.25619480E-09 5.19947186E-13 4.54838696E+04 1.57237819E+01 4.64465134E+04 4
WF (g) JANAF T11/13W 1.F 1. 0. 0.G 900.000 6000.000 C 202.83840 1
5.37046867E+00-4.07807610E-04 6.94677126E-08-6.27505903E-13-4.43940406E-16 2
4.46424442E+04-8.02074553E-01 5.29472117E+00-2.63663843E-04 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 4.46690301E+04-3.88559419E-01 4.64465134E+04 4
33963-15-4
WF2 DiFluoroTungsten F-W-F SIGMA=2 STATWT=1 IB=21.1 Nu=735,670,160(2)
HF298=-20.6+/-3.3 kcal REF=Hildebrand JCP 62,(1975),3074 estimated values
WF2 HF298=-20. T11/13W 1.F 2. 0. 0.G 200.000 6000.000 D 221.83681 1
6.93624856E+00 5.87551290E-04-2.32490657E-07 3.99539047E-11-2.49605465E-15 2
-1.26025040E+04-8.30090422E+00 3.41992271E+00 1.51961851E-02-2.43251963E-05 3
1.84531986E-08-5.41534305E-12-1.18803350E+04 8.64219678E+00-1.03662633E+04 4
51621-17-1
WF3 TriFluoroTungsten SIGMA=3 STATWT=2 IA=IB=17.6 IC=24.8 Nu=700,650(2),
300,250(2) HF298=-121.2+/-2.8 kcal REF=Hildebrand JCP 62,(1975),3074 all data
are estimated. {HF298=-127.0 kcal REF=Wolf Adv. Inorg. Chem. Radiochem. 24,
WF3 HF298=-1 T11/13W 1.F 3. 0. 0.G 200.000 6000.000 D 240.83521 1
9.12931044E+00 9.10864289E-04-3.61237592E-07 6.21719393E-11-3.88810752E-15 2
-6.39712841E+04-1.59112954E+01 2.20680668E+00 3.32169719E-02-6.04974367E-05 3
5.15983248E-08-1.67874457E-11-6.26837612E+04 1.66868302E+01-6.09898599E+04 4
13766-47-7
WF4 TetraFluoro Tungsten SIGMA=12 STATWT=1 IA=IB=IC=28.2 Nu=730(3),700,
180(3),160(2) HF298=-222.0+/-2.5 kcal REF=Hildebrand JCP 62,(1975),3074
All Data Estimated. Max Lst Sq Error Cp @ 1200 K 0.15%.
WF4 HF298=-222. T11/13W 1.F 4. 0. 0.G 200.000 6000.000 D 259.83361 1
1.17887833E+01 1.26176831E-03-4.99133616E-07 8.57613039E-11-5.35712172E-15 2
-1.15586709E+05-2.91231630E+01 4.30654173E+00 3.24812019E-02-5.23380558E-05 3
4.00463237E-08-1.18641893E-11-1.14052917E+05 6.90687887E+00-1.11714100E+05 4
19357-83-6
WF5 PentaFluoro Tungsten SIGMA=6 STATWT=2 IA=31.7 IB=IC=36.9 Nu=800,700,
650(2),600,300,280(2),270(2),160(2) HF298=-309.1+/-2.0 kcal REF=Hildebrand
JCP 62,(1975),3074 All data estimated. Max Lst Sq Error Cp @ 1200 K 0.21%.
WF5 HF298=-309. T11/13W 1.F 5. 0. 0.G 200.000 6000.000 D 278.83202 1
1.44400293E+01 1.63091168E-03-6.46552038E-07 1.11249843E-10-6.95618383E-15 2
-1.60306919E+05-4.20847742E+01 2.09022964E+00 5.98014581E-02-1.10029426E-04 3
9.47526709E-08-3.10862499E-11-1.58025931E+05 1.59681935E+01-1.55544271E+05 4
7783-82-6
WF6 HexafluoroTungsten SIGMA=24. STATWT=1 IA=IB=IC=42.2606 Nu=769,719(3),
670(2),323(3),256(3),216(3) HF298=-1721.716+/-1.7 kJ REF=JANAF 3/67
HF298(liq)=-1748.37 REF=JANAF 3/67 Max Lst Sq Error Cp @ 1200 K 0.23%.
WF6 j 3/67W 1.F 6. 0. 0.G 200.000 6000.000 B 297.83042 1
1.69403821E+01 2.15179829E-03-8.52694969E-07 1.46679745E-10-9.16977807E-15 2
-2.12726807E+05-5.73578240E+01 1.21733224E+00 7.52939581E-02-1.36885921E-04 3
1.16815373E-07-3.80637466E-11-2.09786687E+05 1.67516895E+01-2.07073658E+05 4
12035-99-3
WO Tungsten MonoOxide T0=0 SIGMA=1 STATWT=3 Be=0.3498 We=1065. WeXe=3.85
ALPHAE=0.00016 T0=14160. STATWT=1 T0=17211. STATWT=2 T0=19189. STATWT=6.
REF=JANAF 9/66 HF298=401.73+/-42. kJ REF=Gurvich 82 Max Lst Sq Error Cp @
400 K 0.25%
WO j 9/66W 1.O 1. 0. 0.G 200.000 6000.000 F 199.83940 1
3.88219157E+00 7.31021918E-04-3.52367947E-07 7.60358959E-11-5.28050287E-15 2
4.70401092E+04 7.03057259E+00 3.50171966E+00-1.37950177E-03 9.73237824E-06 3
-1.26767060E-08 5.15371079E-12 4.72706481E+04 9.68809615E+00 4.83167378E+04 4
12036-22-5
WO2 Tungsten Oxide T0=0 SIGMA=2 STATWT=1 IAIBIC=640.E-117 Nu=975,510,937
T0=5000. STATWT=3 T0=10000. STATWT=4 T0=12672. STATWT=3 T0=15000. STATWT=4
T0=20000. STATWT=6 HF298=29.062+/-15. kJ REF=Gurvich 1982 Max Lst Sq Error
Cp @ 1300 K 0.35%.
WO2 tpis82W 1.O 2. 0. 0.G 200.000 6000.000 C 215.83880 1
5.43280870E+00 1.28905751E-03 1.60475895E-07-9.95863288E-11 8.58798422E-15 2
1.72200211E+03 1.05460019E+00 2.92277225E+00 8.43552149E-03-3.14280622E-06 3
-5.27540919E-09 3.85126543E-12 2.28532084E+03 1.36630997E+01 3.49530447E+03 4
1314-35-8
WO3 Tungsten Trioxide SIGMA=6 STATWT=1 IAIBIC=3000.E-117 Nu=950,370,918(2),
320(2) T0=15000. STATWT=3 T0=20000. STATWT=3 HF298=-319.725+/-15. kJ
WO3 tpis82W 1.O 3. 0. 0.G 200.000 6000.000 C 231.83820 1
8.37961178E+00 1.84574497E-03-8.62915360E-07 1.86106760E-10-1.33516084E-14 2
-4.13472616E+04-1.49607895E+01 2.67214860E+00 2.16763826E-02-2.70359008E-05 3
1.54548699E-08-3.23230373E-12-4.00041891E+04 1.34359750E+01-3.84538852E+04 4
12534-30-4
WO3- Tungsten Trioxide anion SIGMA=6 STATWT=2 IAIBIC=3000.E-117 Nu=900(2),
800,300(3) T0=5000. STATWT=2 T0=15000. STATWT=2 HF298=-650.5+/-30. kJ
WO3- tpis82W 1.O 3.E 1. 0.G 298.150 6000.000 C 231.83875 1
8.27094289E+00 1.89098010E-03-6.15180146E-07 8.94804212E-11-4.89373503E-15 2
-8.10020199E+04-1.31300298E+01 2.49908225E+00 2.52975580E-02-3.75273648E-05 3
2.68169272E-08-7.45487306E-12-7.98212524E+04 1.47434313E+01-7.82338299E+04 4
N/A (Available only as Ions)

W2O6 (WO3)2 DiTungsten HexaOxide SIGMA=4 STATWT=1 IAIBIC=1000000.E-117
Nu=980(2),900(2),800(2),700(2),350(2),200(7),100 HF298=-1210.8+/-35. kJ
W2O6 (WO3)2 tpis82W 2.O 6. 0. 0.G 200.000 6000.000 C 463.67640 1
1.87058690E+01 3.40709561E-03-1.34200071E-06 2.29940587E-10-1.43358102E-14 2
-1.52050174E+05-6.17777380E+01 4.22064299E+00 5.66226543E-02-7.75149856E-05 3
5.01339856E-08-1.24757286E-11-1.48765465E+05 9.63425874E+00-1.45582036E+05 4
820233-75-8
W3O9 (WO3)3 TriTungsten NanoOxide SIGMA=3 STATWT=1 IAIBIC=40000000.E-117
Nu=960(7),810(2),600(3),200(14),100(4) HF298=-2013.3+/-50. kJ REF=Gurvich 82
W3O9 (WO3)3 tpis82W 3.O 9. 0. 0.G 200.000 6000.000 C 695.51460 1
2.91265027E+01 5.03239562E-03-1.98023522E-06 3.39081880E-10-2.11311105E-14 2
-2.52108536E+05-1.07567910E+02 9.13733367E+00 7.71783397E-02-1.03338424E-04 3
6.55168505E-08-1.59974863E-11-2.47505447E+05-8.68630643E+00-2.42141882E+05 4
820233-76-9 or 1293993-34-6
W4O12 (WO3)4 TetraTungsten DodecaOxide SIGMA=4 STATWT=1 IAIBIC=300000000.
E-117 Nu=960(8),900(4),600(4),200(19),100(7) HF298=-2817.4+/-60 kJ
W4O12 (WO3)4 tpis82W 4.O 12. 0. 0.G 200.000 6000.000 C 927.35280 1
3.93632357E+01 6.85070363E-03-2.69514589E-06 4.61432211E-10-2.87529580E-14 2
-3.52331247E+05-1.55204601E+02 1.27389399E+01 1.01952640E-01-1.34454157E-04 3
8.36730767E-08-1.99590268E-11-3.46155106E+05-2.32675580E+01-3.38857477E+05 4
885600-50-0
W5O15 (WO3)5 PentaTungsten PentaDecaOxide SIGMA=5 STATWT=1
IAIBIC=1500000000.E-117 Nu=960(10),900(5),600(5),200(24),100(10) HF298=-3551.5
+/-100. kJ REF=Gurvich 1982 Max Lst Sq Error Cp @ 1300 K 0.22%.
W5O15 (WO3)5 tpis82W 5.O 15. 0. 0.G 200.000 6000.000 C1159.19100 1
4.96872520E+01 8.58124560E-03-3.37608774E-06 5.78029809E-10-3.60190648E-14 2
-4.44134067E+05-2.03475527E+02 1.60879183E+01 1.29387970E-01-1.72454091E-04 3
1.08931241E-07-2.65186173E-11-4.36370544E+05-3.71443620E+01-4.27143912E+05 4
7440-63-3
Xe HF298=0.0 REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 34 and NSRDS-
NBS 35 1970. Max Lst Sq Error Cp = 0.00% @ 1000 K
Xe REF ELEMENT G 8/02XE 1. 0. 0. 0.G 200.000 6000.000 B 131.29300 1
2.50024132E+00-4.69629643E-07 2.96003016E-10-7.40582264E-14 6.36893090E-18 2
-7.45462928E+02 6.16312017E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-7.45375000E+02 6.16444240E+00 0.00000000E+00 4
24203-25-6
Xe+ HF298=1176.552 kJ HF298=1170.355 kJ REF=Moore NSRDS-NBS 35 1971; Gordon
NASA/TP 1999-208523 {HF298=1176.543+/-5.9E-3 kJ REF=ATcT A} Max Lst Sq Error
Cp @ 1300 K 0.17%.
Xe+ g 3/97XE 1.E -1. 0. 0.G 298.150 6000.000 A 131.28945 1
2.59103639E+00-1.66257715E-04 8.73848934E-08-1.27035729E-11 5.69694480E-16 2
1.40726554E+05 7.04851028E+00 2.50007882E+00-6.54502970E-07 1.93487417E-09 3
-2.42814950E-12 1.09865650E-15 1.40760519E+05 7.55038739E+00 1.41505901E+05 4
13709-61-0
XeF4 Xenon TetraFluorid SIGMA=8 STATWT=1 IA=IB=23.45 IC=43.32 estim from
planar IF4 {IA=IB=14.9683 IC=29.9366 REF=Iz=my x r**2xy Ix=Iy=Iz/2}
Nu=584(2),554.3,524,290.6,218,216,161(2) exper HF298=43.5+/-1 kcal
REF=Dixon et al JACS 127(24),(2005),8627 {HF298=-251. kJ S=146. J REF=Wiki-
pedia 2016 (Solid?)} Max Lst Sq Error Cp @ 200 K 0.27%.
XeF4 T 1/16XE 1.F 4. 0. 0.G 200.000 6000.000 D 207.28361 1
1.21148007E+01 9.30887499E-04-3.70329623E-07 6.38677305E-11-3.99983491E-15 2
-2.57647419E+04-3.09127524E+01 2.91754203E+00 4.79300548E-02-9.48821920E-05 3
8.61256788E-08-2.93558571E-11-2.42081941E+04 1.15271178E+01-2.18899250E+04 4
37276-91-8
XeH+ Xenon Hydride cation SIGMA=1 STATWT=1 Be=6.560686 We=2269.9
WeXe=41.328 ALPHAE=0.186739 REF=Rogers Brazier Bernath JCP 87,(1987),159
HF298=1042.79+/-0.94 kJ REF=Ruscic ATcT D 2014 Thermal Electron Max Lst Sq
Error Cp @ 6000 K 0.29%
XeH+ T 1/16XE 1.H 1.E -1. 0.G 298.150 6000.000 B 132.29739 1
3.03483533E+00 1.34750312E-03-4.93628453E-07 8.06616889E-11-4.86722900E-15 2
1.24452619E+05 7.21738868E+00 3.76869025E+00-2.00881032E-03 4.58531533E-06 3
-2.99176814E-09 6.11077339E-13 1.24348858E+05 3.83509718E+00 1.25418094E+05 4
7440-66-6
Zn REFERENCE ELEMENT From Original Values REF=Cox et al CODATA 1989 p.221
Max Lst sq Error Cp @ 200 K 0.07 %
Zn(cr) REF ELEMENTcoda89ZN 1. 0. 0. 0.S 200.000 692.730 B 65.39000 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 1.85068929E+00 9.17791410E-03-2.61047009E-05 3
3.38568767E-08-1.39430709E-11-7.89403133E+02-7.38526333E+00 0.00000000E+00 4
Zn(L) coda89ZN 1. 0. 0. 0.L 692.730 6000.000 B 65.39000 1
3.77653043E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-4.31695298E+02-1.56708437E+01 3.77653043E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-4.31695298E+02-1.56708437E+01 0.00000000E+00 4
7440-66-6
Zn REF=Sugar J & Musgrove A JPCRD 24,(1995),1803 HF298=130.40+/-0.40 kJ
REF=CODATA 1989 Max Lst Sq Error Cp @ 6000 K 0.05%
Zn g 6/97ZN 1. 0. 0. 0.G 200.000 6000.000 A 65.39000 1
2.51144168E+00-2.75615201E-05 2.32415773E-08-8.12598325E-12 1.00424604E-15 2
1.49344733E+04 5.05822302E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 1.49380507E+04 5.11886101E+00 1.56834257E+04 4
15176-26-8
Zn+ Zinc Cation Calculated By B. McBride according to Sugar JPCRD 24,(1995),1803
HF298=1043. kJ REF=B.McBride {HF298=1042.9 kJ REF=Gurvich Thermel 1992} Max
Zn+ g 6/97ZN 1.E -1. 0. 0.G 298.150 6000.000 A 65.38945 1
2.53064010E+00-7.04006962E-05 5.61823092E-08-1.86085691E-11 2.18685832E-15 2
1.24688039E+05 5.64830699E+00 2.50000000E+00 4.33387135E-14-1.14191863E-16 3
1.25123823E-19-4.86312312E-23 1.24697992E+05 5.81199561E+00 1.25443367E+05 4
3486-35-9
ZnCO3(S) Zinc Carbonate (Smithsonite) Calculated by I Barin to 500 K
HF298(S)=-812.78 kJ Max Lst Sq Error Cp @ 300 K 0.007%
ZnCO3 solid T06/10ZN 1.C 1.O 3. 0.G 298.150 500.000 C 125.39890 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 4.68343979E+00 1.65778120E-02 7.32790886E-08 3
-6.16513205E-11 0.00000000E+00-1.20970275E+04-2.17193526E+01-9.96330511E+03 4
7646-85-7
ZnCl2(G) Zinc Chloride Calculated by Ichsan Barin to 2000 K and extrapolated
using Wilhoit's polynomials to 5000 K HF298=-256.684 kJ Max Lst Sq Error Cp @
900 K 0.65% @ 1900 K 0.37%.
ZnCl2 T 2/03ZN 1.CL 2. 0. 0.G 298.150 5000.000 C 136.29540 1
7.61145422E+00-3.15964547E-04 2.06215336E-07-5.29364361E-11 4.50903014E-15 2
-3.43210793E+04-1.02719919E+01 3.85545098E+00 1.83777322E-02-3.71779377E-05 3
3.42343110E-08-1.18362789E-11-3.36541943E+04 7.20305359E+00-3.19542583E+04 4
1313-49-1
Zn3N2(S) Zinc Nitride HF298(S)=-22.602 kJ REF=Barin Max Lst Sq Error Cp @
400 K ***1.65%***
Zn3N2 solid T06/10ZN 3.N 2. 0. 0.S 298.150 700.000 C 224.18348 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00 2.17716772E+01-8.41848493E-02 2.73214559E-04 3
-3.41624578E-07 1.57568588E-10-7.28095019E+03-9.52995666E+01-2.71838028E+03 4
N/A
Zn(NO3)2(S) Zinc Nitrate HF298(solid)=-481.66 kJ REF=NBS Circular 500 1952
Zn(NO3)2.6H2O(S) HF298=-2305. kJ
1314-13-2
ZnO (s,liq) Calculated from unanottated tables of IVTANTHERMO Moscow State Univ
Chem. 2014. HF298=-350.46 kJ REF=CODATA 1984 Max Lst Sq Error Cp @ 500 K 0.15%.
ZnO cr T 6/14ZN 1.O 1. 0. 0.C 298.150 2248.000 D 81.38940 1
4.80487366E+00 2.13639783E-03-9.88777282E-07 3.55228310E-10-4.83160051E-14 2
-4.37080445E+04-2.28291742E+01 1.61033509E+00 1.91591010E-02-3.49254167E-05 3
3.02414955E-08-9.82610840E-12-4.32286527E+04-8.33410795E+00-4.21504093E+04 4
ZnO liq T 6/14ZN 1.O 1. 0. 0.C 2248.000 4000.000 D 81.38940 1
8.02041050E+00 4.74480211E-05-2.19609342E-08 4.46535632E-12-3.37529664E-16 2
-4.30604136E+04-4.23379253E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.21504093E+04 4
1314-13-2
ZnO (g) Calculated from unanottated tables of IVTANTHERMO Moscow State Univ
Chem. 2014. HF298=110.424 kJ Max Lst Sq Error @ 1700 K 0.35%.
ZNO g T 6/14ZN 1.O 1. 0. 0.G 298.150 1500.000 81.38940 1
2.97542570E+00 3.67125889E-03-3.39574407E-06 1.36788369E-09-1.84944256E-13 2
1.22736312E+04 9.02403589E+00 2.47689360E+00 7.25221290E-03-1.16542686E-05 3
9.23137442E-09-2.87233240E-12 1.23061327E+04 1.10667653E+01 1.32808788E+04 4
ZNO g T 6/14ZN 1.O 1. 0. 0.G 1500.000 6000.000 81.38940 1
6.90466186E+00-3.38917196E-03 1.53846376E-06-2.29604356E-10 1.09776706E-14 2
1.04988084E+04-1.31206171E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.32808788E+04 4
12138-06-6
ZnS(cr) Wurzite Calculated from unanottated tables of IVTANTHERMO Moscow State
Univ Chem. 2014. HF298=-194.8 kJ {H298(s)=-191.9 kJ REF=Barin 1989} Max Lst
Sq Error Cp @ 500 K 0.11%.
ZnS(cr) Wurzite T 6/14ZN 1.S 1. 0. 0.C 298.150 2000.000 D 97.45600 1
5.32406022E+00 1.95603022E-03-1.22433264E-06 4.82893800E-10-7.21786130E-14 2
-2.51140825E+04-2.38524244E+01 2.85455642E+00 1.54481645E-02-2.84968077E-05 3
2.46841951E-08-8.02363536E-12-2.47598547E+04-1.27288295E+01-2.34289212E+04 4
1314-98-3
ZnS cr/liq Zinc Sulphide Sphalerite Calculated from unanottated tables of
IVTANTHERMO Moscow State Univ Chem. 2014. HF298=-200.5 kJ {HF298(s)=-205.2 kJ
REF=Barin 1989; HF298(s)=-203.0+/-1.5 kJ REF=Bergman IVTANTHERMO MSU} Max Lst
Sq Error Cp @ 500 K 0.1%.
ZnS cr T 6/14ZN 1.S 1. 0. 0.C 298.150 2100.000 D 97.45600 1
5.33213006E+00 1.76167737E-03-8.83963164E-07 3.34861915E-10-4.81087456E-14 2
-2.57987696E+04-2.38805281E+01 3.07893798E+00 1.39033517E-02-2.52414648E-05 3
2.18588859E-08-7.10311333E-12-2.54672525E+04-1.36898756E+01-2.41144698E+04 4
ZnS liq T 6/14ZN 1.S 1. 0. 0.C 2100.000 3000.000 D 97.45600 1
7.84755397E+00 3.27317913E-04-1.89678534E-07 4.86188904E-11-4.65325300E-15 2
-2.48152576E+04-3.89645549E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.41144698E+04 4
1314-98-3
ZnS gas Zinc Sulphide Calculated from unanottated tables of IVTANTHERMO Moscow
State Univ Chem. 2014. HF298=183.935 kJ Max Lst Sq Error Cp @ 1000 K 0.1%;
@ 1700 K *** 1.0% ***
ZnS(g) T 6/14ZN 1.S 1. 0. 0.G 298.150 1500.000 D 97.45600 1
3.79056797E+00 1.98858119E-03-2.00087062E-06 9.29374544E-10-1.48171617E-13 2
2.09325613E+04 6.44616583E+00 3.28469008E+00 5.48500077E-03-9.93089209E-06 3
8.41424510E-09-2.69356240E-12 2.09714304E+04 8.55062847E+00 2.21221696E+04 4
ZnS(g) T 6/14ZN 1.S 1. 0. 0.G 1500.000 6000.000 D 97.45600 1
8.09207386E+00-5.34714407E-03 2.76700756E-06-5.14495526E-10 3.16446859E-14 2
1.89271610E+04-1.79727103E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.21221696E+04 4
7733-02-0
ZnSO4 Zinc Sulfate (S) From Original Values REF=JANAF 1979
HF298(S)=-234.26+/-0.25 kcal Max Lst Sq Error Cp @ 700 K 0.008%
ZnSO4(a) j 3/79ZN 1.S 1.O 4. 0.S 200.000 540.000 B 161.45360 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-1.38344657E+00 8.73784284E-02-2.28793506E-04 3
3.46079600E-07-2.01391250E-10-1.19922252E+05 2.63494711E+00-1.17883536E+05 4
ZnSO4(a') j 3/79ZN 1.S 1.O 4. 0.S 540.000 1013.000 B 161.45360 1
1.59277011E+01 1.15160104E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.22619432E+05-7.81072009E+01 1.60863189E+01-1.48907178E-04 2.09558771E-06 3
-1.11418108E-09 1.60483859E-13-1.22579876E+05-7.86189063E+01-1.17883536E+05 4
ZnSO4(b) j 3/79ZN 1.S 1.O 4. 0.S 1013.000 6000.000 B 161.45360 1
1.74616183E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.21136788E+05-8.51421182E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.17883536E+05 4
7440-67-7
Zr Cristal and Liquid REFERENCE ELEMENT From JANAF Tables REF=JANAF HF=0.0 kJ
Zr(a) j 6/79ZR 1. 0. 0. 0.C 200.000 1135.000 C 91.22400 1
2.28119546E+00 1.46971684E-03-1.04657661E-08 0.00000000E+00 0.00000000E+00 2
-6.61803148E+02-8.57377199E+00 2.18288840E+00 5.42886392E-03-1.21463951E-05 3
1.31132729E-08-4.83818353E-12-8.08441355E+02-8.94741837E+00 0.00000000E+00 4
Zr(b) j 6/79ZR 1. 0. 0. 0.C 1135.000 2125.000 C 91.22400 1
4.06876252E+00-1.58489741E-03 1.02995149E-06-1.55767645E-10 2.30284753E-14 2
-6.91172280E+02-1.78593407E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
Zr(L) j 6/79ZR 1. 0. 0. 0.C 2125.000 6000.000 C 91.22400 1
5.03216666E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.10084626E+03-2.54797587E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4
7440-67-7
Zr Gas phase Calculated by B. McBride from Hackett et al JCP 85,(1986),3194
HF298=598.+/-20.9 kJ REF=B.McBride 1998. {Given in Webbook 4703-6000 K only
HF298=610.03 kJ REF=JANAF 79.} Max Lst Sq Error Cp @ 1200 K ***1.4%***
Zr g 1/98ZR 1. 0. 0. 0.G 200.000 6000.000 A 91.22400 1
2.49878954E+00 6.91180827E-04-1.34915621E-07 2.71133499E-11-2.15533477E-15 2
7.15253172E+04 7.82851169E+00 1.23878293E+00 1.28199526E-02-2.72184195E-05 3
2.33519454E-08-7.11224863E-12 7.13395832E+04 1.19478885E+01 7.20810500E+04 4
14701-19-0
Zr+ Zirconium Cation Calculated by McBride From Moore NSRDS-NBS 34 (1970);
NSRDS-NBS 35 VOL 1 1971. HF298=1246.25+/-21. kJ REF=B. McBride {HF298=1262.15
kJ REF=Gurvich Thermel 1992} Max Lst Sq Error Cp @ 1200 K 0.10%
Zr+ g 1/98ZR 1.E -1. 0. 0.G 298.150 6000.000 A 91.22345 1
2.90237827E+00 5.57755660E-04-1.96502910E-07 2.74204008E-11-1.38947465E-15 2
1.49096061E+05 5.60875102E+00 2.66927489E+00 5.62567594E-03-1.45423030E-05 3
1.46424703E-08-5.10545621E-12 1.48944189E+05 5.72828523E+00 1.49888122E+05 4
54604-26-1
Zr- Zirconium anio Calculated by B McBride from Hotop JPCRD 14,(1985),731 and
Gordon & McBride NASA/TP-1999-208523 HF298=552.95 kJ REF=B.McBride Max Lst Sq
Error Cp @ 1300 K 0.42%.
Zr- g 2/98ZR 1.E 1. 0. 0.G 298.150 6000.000 B 91.22455 1
3.24532451E+00-7.60611016E-04 2.96850085E-07-5.05393871E-11 3.13650707E-15 2
6.56758010E+04 4.30674855E+00 3.26309733E+00 3.27291877E-03-1.24920417E-05 3
1.36459722E-08-4.95578584E-12 6.54718838E+04 3.21912112E+00 6.65045081E+04 4
ZrC(s) Zirconium Carbide See CZr
13762-26-0
ZrCL2 Zirconium dichloride linear SIGMA=2 STATWT=3 IB=62.2851 Nu=461,346,92(2)
T0=7000. STATWT=6 T0=17000. STATWT=6 T0=22000. STATWT=15 REF=JANAF 69 All
values are estimated. HF298=-185.75+/-20.9 kJ REF=JANAF 69 Max Lst Sq Error Cp
@ 6000 K 0.36%
ZrCl2 GAS T04/09ZR 1.CL 2. 0. 0.G 200.000 6000.000 D 162.12940 1
7.47690409E+00-3.90077560E-04 4.49588154E-07-1.00593129E-10 7.07247830E-15 2
-2.46124762E+04-7.46274348E+00 4.34058933E+00 1.63563853E-02-3.42883792E-05 3
3.23311783E-08-1.12968797E-11-2.41172228E+04 6.84006971E+00-2.23404626E+04 4
10026-11-6
ZrCl4 Zirconium Tetrachloride SIGMA=12 STATWT=1 from original Webbook Tables
(JANAF 75) HF298=-869.98+/-2.1 kJ REF=JANAF 75 Max Lst Sq Error Cp @ 200 K
0.23%
ZrCl4 GAS T04/09ZR 1.CL 4. 0. 0.G 200.000 6000.000 B 233.03480 1
1.25388691E+01 4.68390664E-04-1.77102022E-07 2.87099759E-11-1.67923392E-15 2
-1.08497974E+05-2.76179585E+01 6.20637915E+00 3.52843717E-02-7.37445208E-05 3
6.92032642E-08-2.40923057E-11-1.07526515E+05 1.05753284E+00-1.04633947E+05 4
13569-28-3
ZrF Taken from NIST-JANAF Tables HF298=83.84 kJ REF=JANAF 75 Webbook 2009
{HF298=82.84 kJ REF=Barin 95 Max Lst Sq Error Cp @ 1600 K 0.13%
ZrF GAS T03/09ZR 1.F 1. 0. 0.G 200.000 6000.000 C 110.22240 1
3.38688800E+00 2.04600989E-03-7.59176601E-07 1.26056631E-10-7.58364015E-15 2
8.90966754E+03 9.52192128E+00 2.69236278E+00 7.48051887E-03-1.33817506E-05 3
1.19949574E-08-3.99389415E-12 8.92449985E+03 1.22365869E+01 9.96330511E+03 4
13842-94-9
ZrF2 Taken from NIST-JANAF Tables HF298=-558.15 kJ REF=JANAF 69 Webbook 2009
{HF298=558.146 kJ REF=Barin 95} Max Lst Sq Error Cp @ 2300 K 0.67%
ZrF2 T03/09ZR 1.F 2. 0. 0.G 200.000 6000.000 C 129.22081 1
6.73088804E+00-1.47722198E-04 3.60481869E-07-8.65134735E-11 6.26620909E-15 2
-6.92624933E+04-4.55231636E+00 2.47841030E+00 1.95379250E-02-3.58342789E-05 3
3.06330400E-08-9.95169592E-12-6.84762148E+04 1.54841318E+01-6.71296324E+04 4
7783-64-4
ZrF4 Taken from NIST-JANAF Tables HF298=-1673.60 kJ REF=JANAF 75 Webbook 2009
also Barin 95 Max Lst Sq Error Cp @ 400 K 0.72%
ZrF4 T03/09ZR 1.F 4. 0. 0.G 200.000 6000.000 C 167.21761 1
1.18751746E+01 1.14479739E-03-4.22965285E-07 6.61788904E-11-3.71160983E-15 2
-2.05122096E+05-3.01914812E+01 4.58053669E+00 2.97512676E-02-3.99641630E-05 3
2.13915125E-08-3.09967986E-12-2.03662434E+05 5.02776811E+00-2.01286666E+05 4
25658-42-8
ZrN Zirconium Mononitride From JANAF Tables adjusted by B McBride NASA TP-2002
-211556 HF298(solid)=-371.238+/-1.25 kJ REF=NASA database {HF298sol=-365.26 kJ
and HF298(liq)=-290.75 kJ REF=JANAF 61 and Barin 95} Max Lst Sq Error Cp @
600 K 0.24%.
ZrN(cr) g11/00ZR 1.N 1. 0. 0.C 200.000 3225.000 105.23074 1
4.98029957E+00 1.78853558E-03-5.86583827E-07 1.64414549E-10-1.71926217E-14 2
-4.62627572E+04-2.43599639E+01-9.25359508E-01 3.65138503E-02-7.70773831E-05 3
7.40106666E-08-2.61923010E-11-4.54493637E+04 1.88332848E+00-4.46494141E+04 4
ZrN(L) g11/00ZR 1.N 1. 0. 0.C 3225.000 6000.000 105.23074 1
7.04503332E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-3.88304934E+04-3.44372078E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-4.46494141E+04 4
25658-42-8
ZrN Zirconium Mononitride STATWT=2 We=840. WeXe=5. Be=0.4146 ALPHAE=0.0025
REF=JANAF 63 HF298=713.372 kJ REF=estimated Max Lst Sq Error Cp @ 400 K 0.22%.
ZrN j 6/63ZR 1.N 1. 0. 0.G 200.000 6000.000 B 105.23074 1
4.14379006E+00 4.04305888E-04-1.44632454E-07 2.47605141E-11-1.54279431E-15 2
8.44614196E+04 4.15937428E+00 3.07188725E+00 2.64300377E-03 3.18503315E-07 3
-3.63351195E-09 2.02679884E-12 8.47684947E+04 9.80588959E+00 8.57984415E+04 4
12036-01-0
ZrO Zirconium Monoxide STATWT=2 From Original Gurvich Tables HF298=83.923 kJ
REF=Gurvich 82 {HF298=58.578 kJ REF=Barin 95; HF398=82+/-13. kJ REF=Pedley &
Marshall JPCRD 12,(1983),967; HF298=58.58 kJ REF=JANAF 65} MAX Lst Sq Error
Cp @ 700 K ***1.4% @ 1200 K 1.05%***
ZrO tpis82ZR 1.O 1. 0. 0.G 200.000 6000.000 B 107.22340 1
7.28948415E+00-2.89025956E-03 1.15819518E-06-1.81845759E-10 1.04592542E-14 2
7.68599233E+03-1.41739380E+01 4.12154711E+00-1.31755476E-02 6.92643944E-05 3
-9.58477024E-08 4.10233418E-11 9.00839466E+03 5.57698257E+00 1.00935242E+04 4
1314-23-4
ZrO2 Zirconium Dioxide O=Zr=O Solid and Liquid from Original Gurvich Tables
REF=Gurvich 1982 HF298(solid)=-1100.3 +/-0.7 kJ {HF298(solid)=-1023.16 kJ
REF=JANAF 1965} The polynomial for the 500-1000 K missing. Max Lst Sq Error Cp
@ 350. K 0.10%
ZrO2(III) tpis82ZR 1.O 2. 0. 0.C 200.000 500.000 123.22280 1
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
0.00000000E+00 0.00000000E+00-2.44225421E-01 3.25254371E-02-1.70816981E-05 3
-7.01167433E-08 8.21427588E-11-1.33457032E+05-1.02907213E+00-1.32334918E+05 4
ZrO2(III) T11/13ZR 1.O 2. 0. 0.C 500.000 1445.000 123.22280 1
5.43098479E+00 8.39022419E-03-7.78190933E-06 3.83013611E-09-7.21010912E-13 2
-1.34295639E+05-2.71687204E+01 5.43098479E+00 8.39022419E-03-7.78190933E-06 3
3.83013611E-09-7.21010912E-13-1.34295639E+05-2.71687204E+01-1.32334918E+05 4
ZrO2(II) tpis82ZR 1.O 2. 0. 0.C 1445.000 2620.000 123.22280 1
9.39321740E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.34811424E+05-4.82323951E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05 4
ZrO2(I) tpis82ZR 1.O 2. 0. 0.C 2620.000 2983.000 123.22280 1
9.62173357E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.33846605E+05-4.94342620E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05 4
ZrO2(L) tpis82ZR 1.O 2. 0. 0.C 2983.000 6000.000 123.22280 1
1.20271670E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-1.30197562E+05-6.50506635E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-1.32334918E+05 4
1314-23-4
ZrO2 Zirconium Dioxide O=Zr=O T0=0 SIGMA=2. STATWT=1 IA=3.8834 IB=10.3101
IC=14.1935 Nu=884,137,818 T0=15000. STATWT=3 T0=18000. STATWT=4 T0=20000.
STATWT=1 T0=22000. STATWT=3. T0=25000. STATWT=1 REF=Gurvich 82 + JANAF 65
HF298=-317.043 kJ REF=Gurvich 82 {HF298=-286.19 kJ REF=JANAF 65 + Barin 95}
ZrO2 g10/99ZR 1.O 2. 0. 0.G 200.000 6000.000 123.22280 1
5.98235677E+00 1.40244921E-03-8.01479968E-07 2.01946530E-10-1.55469837E-14 2
-4.01159334E+04-1.88917198E+00 3.94164371E+00 6.13300463E-03-1.28111361E-06 3
-5.39636581E-09 3.37255664E-12-3.95586628E+04 8.73591404E+00-3.81312593E+04 4
Troughout Table 4 and 5 kJ/mol and kcal/mol are abbreviated as kJ and kcal.
##!!## - This CAS number was assigned to the species first described in the
A. Burcat paper cited as REF.
[F&W notation] The Frenklach-Wang abreviation system for aromatics and

polyciclyc compounds.

Burcat THR

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Extended Third Millennium Thermodynamic Database for Combustion and

Air-Pollution Use with updates from Active Thermochemical Tables.

DEDICATED TO THE MEMORY OF WILLIAM (BILL) C. GARDINER (1933-2000), PROFESSOR OF

Database Authors: Elke Goos Alexander Burcat and Branko Ruscic

IT IS STRICTLY FORBIDDEN TO INCLUDE THIS DATABASE AS IS OR PARTS OF IT IN

The latest print quotation to be made to this database is:

Elke Goos, Alexander Burcat and Branko Ruscic

CODES APPEARING IN THE 'DATE" FIELD and "REF=" fields:

A-ARGONNE NAT.LABS. Argonne IL 60349

N/A 288611-77-8 for BOCL2-

150466-52-7 and 150466-53-8

41977-52-0 or 41977-53-1 or 76612-78-7

CO3Zn(s) Zinc Carbonate see ZnCO3

CSi Siliconcarbide see SiC

65844-97-5 and 64919-23-9 or 1681-47-6

N/A (244294-17-5 for 1,1-Dinitroetylene radical)

12074-23-1 & 119754-08-4

C2Si see SiC2

N/A (Positive ion has CAS # 26103-19-5)

N/A (6262-69-5 for the C3Cl3+ ion)

807,713,682,574,474,436,357,296,210,197,181,[90.2,62.5,24.83 int. rot.]

12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4

12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4

64235-83-2 (65114-66-1 for the anion)

N/A (13095-94-8 for the anion)

609816-11-7 (64723-94-0 for the anion)

2396-01-2 [F&W notation A1-]

914688-09-4 or 152442-47-2 or 152442-46-1

71-43-2 [F&W notation A1]

1517-14-2 & 5291-90-7

2235-12-3 and 821-07-8 and 2612-46-6

2154-56-5 [F&W notation A1CH2-]

N/A (54976-95-3 Phenol, 2-methoxy- anion)

108-88-3 [F&W notation A1CH3]

108-39-4 and 106-44-5 and 95-48-7

C7H16 IsoHeptane 2-methyl-heptane TRC 10/85 DATA to 1500 K extrapolated using

694-72-4 unspecified; 5597-89-7 trans

10237-50-0 [F&W notation A2-2]

91-20-3 [F&W notation A2]

N/A (74010-34-7 for 2-Ethynyl-1H-Indene)

7419-60-5 [F&W notation A2CH2-]

90-12-0 [F&W notation A2CH3A]

3147,3179,[25.35,32.53,36.62,60.96,73.38 int rot] REF=Burcat B3LYP/6-31G(d)

Max Lst Sq Error Cp @ 1300 K 0.61%.

33423-92-6 and 42430-90-0

943317-46-2 [F&W notation A3R5-]

208-96-8 [F&W notation A3R5]

15727-65-8 [F&W notation A2C2HA]

220347-94-4 or 264285-13-4 or 220348-27-6

3474-38-2 [F&W notation P2-]

826-74-4 [F&W notation A2C2H3]

92-52-4 [F&W notation P2]

1127-76-0 [F&W notation A2C2H5A]

61062-83-7 [F&W notation A3-]

85-01-8 [F&W notation A3]

183581-99-9 [71087-10-0 no specific location]

61062-85-9 [F&W notation A4-]

129-00-0 [F&W notation A4]

N/A anion 1222076-25-6

36653-82-4 also 124-29-8

N/A anion 646-26-4

N/A (646-26-4 radical anion)

C17H36 n-Heptadecane Calculated from TRC10/75 data to 1000 K & extrapolated to