--- thermo.dat 2014/09/15 23:57:50 2.1 +++ thermo.dat 2015/01/25 23:23:47 2.2 @@ -115,7 +115,6 @@ ! Species not considered ! -> C3H8: wrong entropy: too high by 6J/mol/K -! -> N-C4H5: wrong entropy: way too low ! -> C4H6 : wrong entropy ! CAS# : 3315-37-5 @@ -391,6 +390,20 @@ 5.25595308E+00 2.19965949E-02-1.09137173E-05 2.63404317E-09-2.50557472E-13 2 3.57055213E+04-1.56386290E+00-4.20623364E-01 4.38861302E-02-4.32708486E-05 3 2.43849315E-08-5.85727339E-12 3.69066616E+04 2.60889512E+01 4 +! CAS# : 86181-68-2 +! DfH = 361.79 kJ/mol, Cp = 77.92 J/mol/K, S = 286.23 J/mol/K +! Properties for cis/trans averaged - Entropy increased for multiplicity +N-C4H5 H 5 C 4 O 0 G 298.0 3000.0 1000.0 1 + 7.29521441E+00 1.91513156E-02-9.57154022E-06 2.33661465E-09-2.25148097E-13 2 + 4.01314083E+04-1.28323791E+01-3.18360247E+00 5.81813715E-02-6.38641527E-05 3 + 3.57450182E-08-7.89217819E-12 4.23740398E+04 3.84495969E+01 4 + +! CAS# : 590-19-2 +! DfH = 161.37 kJ/mol, Cp = 78.95 J/mol/K, S = 292.03 J/mol/K +D-C4H6 H 6 C 4 O 0 G 298.0 3000.0 1000.0 1 + 3.35871619E+00 2.71368766E-02-1.35605305E-05 3.29168860E-09-3.14577079E-13 2 + 1.71623809E+04 8.10343357E+00 1.38570611E+00 3.13994622E-02-1.40675447E-05 3 +-5.91778815E-10 1.78632900E-12 1.77237886E+04 1.84926885E+01 4 ! CAS# : 2154-62-3 ! DfH = 208.58 kJ/mol, Cp = 86.40 J/mol/K, S = 316.15 J/mol/K @@ -442,6 +455,7 @@ ! ! CAS# : 3315-37-5 +! A2Delta ! DfH = 876.16 kJ/mol, Cp = 29.16 J/mol/K, S = 177.11 J/mol/K S-CH EG4/09C 1H 1 0 0G 200.000 6000.000 1000.000 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 @@ -461,6 +475,19 @@ -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 +! CAS# : 82252-88-8 +! DfH = 306.08 kJ/mol, Cp = 77.77 J/mol/K, S = 300.77 J/mol/K +S-C4H5 2-Butayn-1 T10/06C 4.H 5. 0. 0.G 200.000 6000.000 1000. 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 +! CAS# : 503-17-3 +! DfH = 146.31 kJ/mol, Cp = 77.89 J/mol/K, S = 291.91 J/mol/K +S-C4H6 Dime acetyle 1/05C 4.H 6. 0. 0.G 200.000 6000.000 1000. 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 + ! CAS# : 3161-99-7 C6H2 T 3/92C 6H 2 0 0G 200.000 6000.000 1000.000 1 1.25328010E+01 8.77663210E-03-3.13296160E-06 5.03718200E-10-3.00719210E-14 2 @@ -1161,21 +1188,14 @@ ! ============================================= ! Energies from Goldsmith et al. 2012 - -! CAS# : 86181-68-2 -! DfH = 361.79 kJ/mol, Cp = 81.16 J/mol/K, S = 294.47 J/mol/K -! Properties for cis/trans averaged - Entropy increased for multiplicity -N-C4H5 G3B3 H 5C 4O 0N 0G 300.000 3000.000 1000.000 1 --5.68196974E+00 5.00367713E-02-3.51204727E-05 1.12043510E-08-1.32752546E-12 2 - 4.43286912E+04 5.65771236E+01 2.96889603E+00 1.65520226E-02 3.95956594E-05 3 --7.23771303E-08 3.23717066E-11 4.16703463E+04 1.23814283E+01 1.52366831E+04 4 +! Hindered rotor at MP2/cc-pVDZ ! CAS# : 106-99-0 -! DfH = 111.00 kJ/mol, Cp = 80.37 J/mol/K, S = 278.69 J/mol/K +! DfH = 111.00 kJ/mol, Cp = 80.75 J/mol/K, S = 278.60 J/mol/K C4H6 G3B3 H 6C 4O 0N 0G 300.000 3000.000 1000.000 1 --8.98830238E+00 6.02496998E-02-4.21333390E-05 1.34037026E-08-1.58478147E-12 2 - 1.48963848E+04 7.10809606E+01 4.15178560E+00 3.32592101E-03 8.07577729E-05 3 --1.14167537E-07 4.68790367E-11 1.14545285E+04 6.19846324E+00 1.51915024E+04 4 +-8.80545343E+00 5.98262066E-02-4.17885172E-05 1.32852309E-08-1.57015533E-12 2 + 1.48426463E+04 7.01068779E+01 4.08577320E+00 4.00205316E-03 7.89565981E-05 3 +-1.12297446E-07 4.62003329E-11 1.14566962E+04 6.42730507E+00 1.52050043E+04 4 ! Robinson & Lindstedt 2011 @@ -1224,7 +1244,6 @@ ! CAS# : 53561-65-2 ! DfH = 810.40 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K C4H G3B3 H 1C 4O 0N 0G 300.000 3000.000 1000.000 1 - 7.44964925E+00 5.23173174E-03-1.96340383E-06 3.00667811E-10-1.16121546E-14 2 - 9.48282437E+04-1.24961267E+01 3.23559253E+00 2.27091533E-02-3.18443291E-05 3 - 2.44864804E-08-7.57986440E-12 9.57310953E+04 7.90671244E+00 1.42589122E+04 4 - + 7.44934320E+00 5.23223541E-03-1.96378446E-06 3.00800587E-10-1.16291758E-14 2 + 9.38964332E+04-1.24963400E+01 3.24025870E+00 2.26901103E-02-3.18141591E-05 3 + 2.44642632E-08-7.57350752E-12 9.47982151E+04 7.88228015E+00 1.42647086E+04 4