IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H6OS
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H6OS | 1003049 | Dihydro-3-(2H)-thiophenone | ||
b | C4H6OS | 1003107 | Dihydro-2-(3H)-thiophenone | ||
c | C4H6OS | 1115157 | Vinyl sulfoxide | ||
d | C4H6OS | 9000082 | 4,5-dihydrothiophene-3-ol | ||
e | C4H6OS | 9000093 | 2,5-dihydrothiophene-3-ol | ||
f | C4H6OS | 9000106 | 4,5-dihydrothiophene-2-ol | ||
g | C4H6OS | 9000117 | 2,3-dihydrothiophene-2-ol |
composite | G1 | 0.0 a -34.5 b 212.3 c |
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G2MP2 | 0.0 a -35.6 b 202.2 c |
|
G3B3 | 0.0 a -33.6 b 195.3 c |
|
G4 | NC NC NC NC |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -33.0 b 615.2 c |
0.0 a -11.0 b 399.5 c 69.2 d 43.6 e 68.9 f 73.8 g |
0.0 a -17.1 b 246.8 c |
0.0 a -9.3 b 383.7 c |
0.0 a -23.2 b 304.6 c 91.7 d 72.6 e 88.3 f 101.7 g |
0.0 a -22.8 b 301.0 c |
0.0 a -22.7 b 288.5 c 75.5 d 57.4 e 73.0 f 81.3 g |
0.0 a -23.6 b 308.8 c |
0.0 a -22.8 b 303.1 c |
0.0 a -25.4 b 265.5 c |
0.0 a -25.2 b 71.8 d 55.5 e 69.5 f 80.8 g |
0.0 a -23.3 b 294.2 c 75.8 d 57.0 e 73.4 f 82.0 g |
0.0 a -25.0 b 319.8 c |
0.0 a -24.7 b 252.7 c |
0.0 a -24.4 b 303.1 c |
0.0 a -24.7 b 250.1 c |
0.0 a -24.8 b 249.8 c 69.5 d 52.1 e 67.2 f 68.5 g |
density functional | LSDA | 0.0 a -72.1 b 476.2 c 54.9 d 59.5 e 45.0 f 76.6 g |
0.0 a -40.4 b 384.2 c 72.3 d 54.1 e 67.6 f 90.2 g |
0.0 a -40.4 b 257.3 c 64.8 d 57.5 e 62.6 f 76.7 g |
0.0 a -39.8 b 387.2 c 65.9 d 46.7 e 64.3 f 62.6 g |
0.0 a -45.5 b 289.9 c 63.3 d 53.6 e 59.1 f 79.0 g |
0.0 a -45.0 b 287.0 c 52.7 d 43.0 e 48.5 f 68.1 g |
0.0 a -45.0 b 277.8 c 49.2 d 41.6 e 45.6 f 59.2 g |
0.0 a -45.4 b 285.8 c 65.4 d 55.6 e 60.3 f 78.8 g |
0.0 a -44.6 b 278.0 c 49.5 d 40.0 e 44.6 f 62.6 g |
0.0 a -46.4 b 253.5 c 46.4 d 38.8 e 42.3 f 49.1 g |
0.0 a -47.5 b 298.6 c 48.2 d 39.9 e 43.3 f 63.5 g |
0.0 a -45.6 b 241.0 c 41.1 d 33.4 e 37.3 f 54.9 g |
0.0 a -45.8 b 283.8 c 42.3 d 34.1 e 38.5 f 36.9 g |
||||
BLYP | 0.0 a -64.5 b 438.8 c |
0.0 a -38.5 b 327.6 c |
0.0 a -36.7 b 320.2 c |
0.0 a -42.3 b 241.9 c 79.0 d 66.2 e 75.7 f 78.8 g |
0.0 a -41.9 b 239.4 c |
0.0 a -41.6 b 226.4 c |
0.0 a -41.2 b 229.6 c |
0.0 a -43.4 b 210.1 c |
0.0 a -44.6 b 248.8 c |
0.0 a -42.7 b 192.4 c |
0.0 a -42.8 b |
|||||||
B1B95 | 0.0 a -56.5 b 527.8 c |
0.0 a -32.3 b 244.6 c |
0.0 a -30.2 b 374.0 c |
0.0 a -37.4 b 272.2 c |
0.0 a -37.6 b 275.9 c |
0.0 a -37.7 b 265.3 c |
0.0 a -38.2 b 279.2 c |
0.0 a -37.5 b 272.6 c |
0.0 a -39.3 b |
0.0 a -40.0 b 290.3 c |
0.0 a -38.2 b 225.5 c |
0.0 a -38.5 b |
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B3LYP | 0.0 a -55.7 b 505.4 c |
0.0 a -30.9 b 363.2 c 80.2 d 58.8 e 77.5 f 85.8 g |
0.0 a -32.5 b 234.7 c |
0.0 a -29.4 b 354.7 c |
0.0 a -37.3 b 267.2 c 78.9 d 65.0 e 75.6 f 80.2 g |
0.0 a -36.9 b 264.3 c |
0.0 a -36.8 b 251.8 c 64.0 d 51.7 e 61.4 f 59.0 g |
0.0 a -37.2 b 262.4 c |
0.0 a -36.5 b 255.9 c |
0.0 a -38.7 b 232.0 c 62.5 d 50.4 e 59.0 f 64.5 g |
0.0 a -38.2 b |
0.0 a -38.0 b 249.3 c 63.0 d 50.0 e 60.2 f 58.3 g |
0.0 a -39.5 b 276.7 c |
0.0 a -38.1 b 215.8 c |
0.0 a -38.3 b 258.5 c |
0.0 a -37.9 b 213.5 c 55.5 d 43.9 e 53.0 f 52.0 g |
||
B3LYPultrafine | 0.0 a -37.3 b 267.2 c |
0.0 a -37.8 b 213.5 c 55.5 d 44.0 e 53.1 f 52.0 g |
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B3PW91 | 0.0 a -57.7 b 529.0 c |
0.0 a -31.0 b 385.0 c |
0.0 a -32.9 b 249.9 c |
0.0 a -30.2 b 376.1 c |
0.0 a -38.0 b 283.3 c |
0.0 a -37.6 b 280.0 c |
0.0 a -37.8 b 270.3 c |
0.0 a -38.5 b 281.4 c |
0.0 a -37.8 b 274.7 c |
0.0 a -39.5 b 247.3 c |
0.0 a -40.1 b 293.4 c |
0.0 a -39.0 b 235.0 c |
0.0 a -39.2 b |
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mPW1PW91 | 0.0 a -55.9 b 544.7 c |
0.0 a -29.5 b 388.2 c |
0.0 a -31.7 b 255.7 c |
0.0 a -28.7 b 385.1 c |
0.0 a -37.1 b 285.0 c |
0.0 a -36.6 b 281.7 c |
0.0 a -36.8 b 271.9 c |
0.0 a -37.6 b 284.1 c |
0.0 a -36.8 b 282.9 c |
0.0 a -38.5 b 254.2 c |
0.0 a -39.1 b 295.0 c |
0.0 a -38.1 b 242.2 c |
0.0 a -38.2 b |
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M06-2X | 0.0 a -25.9 b 252.0 c 65.3 d 55.0 e 63.8 f 71.5 g |
0.0 a -33.0 b 287.2 c |
||||||||||||||||
PBEPBE | 0.0 a -68.2 b 470.5 c |
0.0 a -39.0 b 360.6 c |
0.0 a -39.2 b 239.1 c |
0.0 a -38.0 b 353.5 c |
0.0 a -43.6 b 266.3 c |
0.0 a -43.2 b 263.3 c |
0.0 a -43.1 b 252.8 c |
0.0 a -43.6 b 264.0 c |
0.0 a -42.8 b 257.2 c |
0.0 a -44.7 b 233.4 c |
0.0 a -45.7 b 273.5 c |
0.0 a -44.1 b 219.6 c |
0.0 a -44.2 b 257.7 c |
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PBEPBEultrafine | 0.0 a -43.6 b 266.3 c |
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PBE1PBE | 0.0 a -37.4 b 293.4 c |
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HSEh1PBE | 0.0 a -30.2 b 393.3 c |
0.0 a -37.7 b 290.1 c |
0.0 a -37.4 b 276.4 c |
0.0 a -38.6 b 241.2 c |
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TPSSh | 0.0 a -39.8 b 269.8 c 80.8 d 68.2 e 77.1 f 82.2 g |
0.0 a -39.5 b 256.7 c 66.4 d 55.5 e 63.4 f 62.1 g |
0.0 a -41.1 b 235.4 c 64.6 d 53.6 e 60.9 f 67.2 g |
0.0 a -40.6 b 222.8 c 59.6 d 48.6 e 56.4 f 58.3 g |
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wB97X-D | 0.0 a -28.3 b 258.2 c 75.6 d 65.6 e 74.3 f 86.9 g |
0.0 a -34.2 b 293.5 c 81.7 d 68.8 e 79.2 f 84.9 g |
0.0 a -33.7 b 279.9 c 67.5 d 55.6 e 65.5 f 64.4 g |
0.0 a -34.1 b 284.0 c 67.9 d 54.3 e 64.3 f 68.3 g |
0.0 a -34.7 b 280.1 c 67.4 d 55.1 e 65.2 f 65.1 g |
0.0 a -33.7 b 279.9 c 67.5 d 55.6 e 65.5 f 64.4 g |
0.0 a -35.3 b 243.8 c 61.3 d 49.6 e 59.0 f 61.6 g |
0.0 a -35.1 b 242.4 c 59.9 d 48.9 e 58.3 f 59.0 g |
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B97D3 | 0.0 a -38.6 b 339.4 c 82.9 d 63.7 e 79.6 f 86.6 g |
0.0 a -43.3 b 249.5 c 79.1 d 67.6 e 75.4 f 79.3 g |
0.0 a -42.7 b 236.3 c 64.6 d 54.7 e 61.4 f 58.7 g |
0.0 a -42.3 b 240.7 c 65.5 d 53.5 e 61.1 f 63.3 g |
0.0 a -43.6 b 187.4 c 57.9 d 50.0 e 55.0 f 54.0 g |
0.0 a -43.8 b 233.6 c 63.5 d 52.8 e 60.2 f 58.2 g |
0.0 a -43.7 b 202.1 c 58.2 d 48.4 e 54.7 f 55.4 g |
0.0 a -43.4 b 200.5 c 56.5 d 47.2 e 53.5 f 52.0 g |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -40.3 b 603.2 c |
0.0 a -28.5 b 381.8 c 87.6 d 65.6 e 83.7 f 88.1 g |
0.0 a -29.0 b 245.5 c |
0.0 a -25.9 b 368.3 c |
0.0 a -36.7 b 281.5 c 81.8 d 69.1 e 75.5 f 74.7 g |
0.0 a -37.6 b 281.0 c |
NC NC NC NC |
0.0 a -36.8 b 293.5 c 85.0 d 73.5 e 78.1 f 80.0 g |
0.0 a -36.7 b 293.6 c |
0.0 a -38.7 b 251.1 c |
0.0 a -37.9 b 278.0 c 63.8 d 53.6 e 59.2 f 67.8 g |
0.0 a -39.8 b 310.4 c |
0.0 a -38.1 b 239.4 c |
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MP2=FULL | 0.0 a -37.2 b 279.3 c |
0.0 a -36.9 b 294.8 c |
0.0 a -36.8 b 295.0 c |
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MP3 | 0.0 a -30.9 b 288.5 c |
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MP3=FULL | 0.0 a -31.2 b 286.1 c 73.0 d 59.8 e 69.3 f 79.9 g |
0.0 a -32.2 b 268.8 c 58.9 d 47.8 e 55.8 f 61.4 g |
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B2PLYP | 0.0 a -37.1 b 271.1 c |
0.0 a -38.2 b 222.7 c 58.3 d 46.5 e 54.7 f 54.8 g |
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B2PLYP=FULLultrafine | 0.0 a -37.2 b 270.4 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -23.2 b 348.7 c |
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STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -12.3 b 401.6 c |
0.0 a -24.4 b 328.0 c |
0.0 a -9.9 b 388.7 c |
0.0 a -24.4 b 302.6 c |
0.0 a -9.8 b 385.2 c |
0.0 a -10.1 b 390.7 c |
0.0 a -24.9 b 230.9 c 69.6 d 52.5 e 67.0 f 68.9 g |
||
density functional | B1B95 | 0.0 a -32.5 b 397.7 c 67.0 d 50.0 e 67.4 f 58.7 g |
0.0 a -38.9 b 297.8 c 74.3 d 66.5 e 70.9 f 73.7 g |
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B3LYP | 0.0 a -30.3 b 366.2 c |
0.0 a -36.9 b 279.9 c |
0.0 a -29.8 b 344.8 c |
0.0 a -37.6 b 253.9 c |
0.0 a -28.2 b 356.1 c |
0.0 a -29.6 b 358.6 c |
0.0 a -38.4 b 195.3 c 56.1 d 45.2 e 53.4 f 53.3 g |
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PBEPBE | 0.0 a -44.4 b 199.9 c 53.3 d 45.2 e 50.1 f 50.9 g |
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Moller Plesset perturbation | MP2 | 0.0 a -27.0 b 380.6 c |
0.0 a -36.8 b 307.9 c |
0.0 a -25.4 b 359.0 c |
0.0 a -37.4 b 279.4 c |
0.0 a -25.8 b 354.9 c |
0.0 a -25.9 b 359.7 c |
0.0 a -38.3 b 219.0 c 52.8 d 43.9 e 48.5 f 46.4 g |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a -36.7 b |
0.0 a -33.9 b |
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MP2FC// B3LYP/6-31G* | 0.0 a -40.5 b |
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MP2FC// MP2FC/6-31G* | 0.0 a -38.2 b |
0.0 a -37.8 b 52.0 d 41.8 e 47.9 f 59.1 g |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a -30.7 b 56.0 d 43.0 e 54.3 f 62.3 g |
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CCSD(T)// MP2FC/6-31G* | 0.0 a -34.2 b 54.1 d 42.8 e 52.2 f 59.9 g |
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
gaw refers to the group additivity method implemeted in the NIST Chemistry Webbook.
See section III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.