IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H10O2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H10O2 | 107880 | 1,3-Butanediol | ||
b | C4H10O2 | 110634 | 1,4-Butanediol | ||
c | C4H10O2 | 110714 | Ethane, 1,2-dimethoxy- | ||
d | C4H10O2 | 534156 | 1,1-Dimethoxyethane |
composite | G1 | 0.0 a 21.8 b 65.2 d |
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G2MP2 | 0.0 a 20.3 b 65.9 d |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 10.9 b -12.3 c -23.2 d |
0.0 a 21.9 b 47.0 c 33.6 d |
0.0 a 21.9 b 47.0 c 33.6 d |
0.0 a 18.6 b 81.4 c 51.2 d |
0.0 a 45.3 c 31.8 d |
0.0 a 15.0 b 70.0 c 56.0 d |
0.0 a 13.6 b 76.9 c 65.3 d |
0.0 a 14.5 b 46.6 c 34.3 d |
0.0 a 14.7 b 74.8 c 61.9 d |
0.0 a 14.3 b 65.9 c 49.2 d |
0.0 a 12.6 b 70.5 c 55.9 d |
0.0 a 13.2 b 74.1 c 63.1 d |
0.0 a 15.1 b 72.0 c 57.6 d |
0.0 a 13.0 b 71.1 c 56.7 d |
0.0 a 12.6 b 86.2 c 72.8 d |
0.0 a 12.1 b 72.9 c 58.9 d |
0.0 a 13.0 b 71.1 c 56.7 d |
0.0 a 12.1 b 58.9 d |
density functional | BLYP | 0.0 a 13.0 b -46.3 c -66.3 d |
0.0 a 24.6 b 20.8 c -2.3 d |
0.0 a 19.8 b 47.7 c 9.2 d |
0.0 a 16.9 b 29.8 c 10.8 d |
0.0 a 17.1 b 51.0 c 31.7 d |
0.0 a 14.8 b 71.1 c 55.8 d |
0.0 a 17.7 b 66.3 c 28.7 d |
0.0 a 16.7 b 50.1 c 29.8 d |
0.0 a 18.3 b 56.3 c 36.8 d |
0.0 a 15.1 b 67.0 c 49.1 d |
0.0 a 13.0 b 83.1 c 50.3 d |
0.0 a 15.1 b 67.0 c 49.1 d |
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B1B95 | 0.0 a 11.8 b -25.6 c -43.8 d |
0.0 a 26.0 b 46.5 c 20.6 d |
0.0 a 26.0 b 46.5 c 20.6 d |
0.0 a 20.7 b 73.7 c 58.9 d |
0.0 a 17.1 b 49.2 c 26.5 d |
0.0 a 17.4 b 71.1 c 47.5 d |
0.0 a 15.7 b 85.7 c 65.4 d |
0.0 a 17.5 b 54.6 c 33.9 d |
0.0 a 17.9 b 82.5 c 60.2 d |
0.0 a 16.6 b 69.0 c 44.9 d |
0.0 a 17.9 b 74.9 c 51.6 d |
0.0 a 15.6 b 81.8 c 60.0 d |
0.0 a 14.3 b 96.3 c 75.7 d |
0.0 a 15.6 b 81.8 c 60.0 d |
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B3LYP | 0.0 a 12.7 b -34.3 c -52.3 d |
0.0 a 24.8 b 33.4 c 11.4 d |
0.0 a 24.8 b 33.4 c 11.4 d |
0.0 a 20.0 b 61.6 c 48.2 d |
0.0 a 16.9 b 38.2 c 19.7 d |
0.0 a 17.2 b 60.6 c 41.4 d |
0.0 a 15.1 b 77.3 c 61.9 d |
0.0 a 17.1 b 46.9 c 30.4 d |
0.0 a 17.5 b 74.0 c 56.2 d |
0.0 a 16.6 b 58.6 c 38.5 d |
0.0 a 14.0 b 76.5 c 58.8 d |
0.0 a 15.6 b 78.7 c 63.5 d |
0.0 a 18.0 b 65.3 c 46.1 d |
0.0 a 15.1 b 73.5 c 55.4 d |
0.0 a 13.5 b 88.4 c 72.3 d |
0.0 a 13.5 b 78.9 c 61.6 d |
0.0 a 15.1 b 73.5 c 55.4 d |
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B3LYPultrafine | 0.0 a 17.0 b 38.4 c 19.9 d |
0.0 a 13.9 b 79.0 c 61.9 d |
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B3PW91 | 0.0 a 11.8 b -25.6 c -43.1 d |
0.0 a 23.9 b 49.0 c 25.6 d |
0.0 a 23.9 b 49.0 c 25.6 d |
0.0 a 19.5 b 73.7 c 59.4 d |
0.0 a 16.2 b 49.2 c 29.4 d |
0.0 a 16.6 b 72.0 c 51.4 d |
0.0 a 14.7 b 86.3 c 68.8 d |
0.0 a 16.3 b 37.9 d |
0.0 a 16.8 b 83.9 c 64.6 d |
0.0 a 15.8 b 69.8 c 48.3 d |
0.0 a 17.0 b 74.9 c 54.5 d |
0.0 a 14.5 b 82.5 c 63.1 d |
0.0 a 13.1 b 95.1 c 77.2 d |
0.0 a 14.5 b 82.5 c 63.1 d |
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mPW1PW91 | 0.0 a 12.2 b -21.8 c -39.4 d |
0.0 a 24.9 b 52.7 c 28.9 d |
0.0 a 24.8 b 53.0 c 29.0 d |
0.0 a 20.2 b 77.8 c 39.5 d |
0.0 a 16.9 b 51.7 c 31.2 d |
0.0 a 17.2 b 75.0 c 53.7 d |
0.0 a 15.4 b 88.8 c 70.7 d |
0.0 a 17.0 b 57.4 c 39.0 d |
0.0 a 17.4 b 86.0 c 66.2 d |
0.0 a 16.2 b 72.8 c 50.3 d |
0.0 a 17.8 b 77.4 c 56.3 d |
0.0 a 14.9 b 84.7 c 64.4 d |
0.0 a 13.7 b 97.3 c 78.5 d |
0.0 a 14.9 b 84.7 c 64.4 d |
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M06-2X | 0.0 a 24.6 b 48.2 c 22.1 d |
0.0 a 5.3 b 48.3 c |
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PBEPBE | 0.0 a 13.3 b -34.1 c -55.7 d |
0.0 a 25.9 b 40.6 c 13.0 d |
0.0 a 25.9 b 40.6 c 13.0 d |
0.0 a 21.1 b 65.9 c 47.1 d |
0.0 a 17.8 b 45.2 c 22.2 d |
0.0 a 18.0 b 67.7 c 43.9 d |
0.0 a 16.1 b 85.9 c 65.9 d |
0.0 a 18.2 b 53.7 c 32.9 d |
0.0 a 18.7 b 81.2 c 59.0 d |
0.0 a 17.3 b 66.1 c 41.6 d |
0.0 a 19.1 b 71.1 c 47.4 d |
0.0 a 16.0 b 81.7 c 59.4 d |
0.0 a 14.4 b 95.0 c 74.6 d |
0.0 a 16.0 b 81.7 c 59.4 d |
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PBEPBEultrafine | 0.0 a 18.0 b 45.2 c 22.5 d |
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PBE1PBE | 0.0 a 8.5 b 53.7 c 31.9 d |
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HSEh1PBE | 0.0 a -10.3 b 53.1 c 27.7 d |
0.0 a 8.1 b 52.9 c 31.1 d |
0.0 a 15.2 b 90.4 c 71.2 d |
0.0 a 13.4 b 86.2 c 64.7 d |
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TPSSh | 0.0 a 16.3 b 29.0 c 9.4 d |
0.0 a 14.4 b 64.6 c 48.0 d |
0.0 a 15.5 b 47.9 c 26.6 d |
0.0 a 14.2 b 60.2 c 41.5 d |
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wB97X-D | 0.0 a 25.2 b 58.9 c 31.8 d |
0.0 a 18.1 b 55.3 c 32.4 d |
0.0 a 17.0 b 71.6 d |
0.0 a 18.7 b 88.4 c 66.3 d |
0.0 a 16.9 b 91.6 c 71.6 d |
0.0 a 17.0 b 71.6 d |
0.0 a 16.6 b 63.8 d |
0.0 a 15.5 b 90.1 c 68.6 d |
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B97D3 | 0.0 a 25.0 b 43.0 c 15.9 d |
0.0 a 17.7 b 45.6 c 22.4 d |
0.0 a 15.9 b 84.1 c |
0.0 a 18.4 b 80.3 c 58.0 d |
0.0 a 14.9 b 83.2 c 60.6 d |
0.0 a 15.8 b 85.6 c 65.5 d |
0.0 a 15.9 b 79.6 c 56.9 d |
0.0 a 14.4 b 85.3 c 63.4 d |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 12.1 b -17.0 c -31.9 d |
0.0 a 26.4 b 53.3 c 28.7 d |
0.0 a 26.4 b 53.3 c 28.7 d |
0.0 a 23.4 b 90.9 c 75.2 d |
0.0 a 22.2 b 68.4 c 44.7 d |
0.0 a 21.5 b 86.8 c 62.6 d |
0.0 a 22.5 b 72.7 c |
0.0 a 21.2 b 105.9 c 82.1 d |
NC NC NC |
0.0 a 15.1 b 101.0 c |
0.0 a 21.2 b 96.2 c 71.6 d |
NC NC |
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MP2=FULL | 0.0 a 22.5 b 68.3 c 44.3 d |
0.0 a 22.7 b 73.9 c 49.9 d |
0.0 a 21.3 b 106.9 c 82.8 d |
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MP3 | 0.0 a 20.1 b 68.7 c 48.3 d |
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MP3=FULL | 0.0 a 20.4 b 68.4 c 47.7 d |
0.0 a 18.7 b 94.7 c |
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B2PLYP | 0.0 a 9.9 b 48.7 c 28.1 d |
0.0 a 16.9 b 82.8 c 62.1 d |
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B2PLYP=FULLultrafine | 0.0 a 19.1 b 48.6 c 28.0 d |
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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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 24.9 b 47.5 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 | cc-pV(T+d)Z | 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 15.8 b 85.2 c 67.1 d |
0.0 a 12.7 b 48.2 c 39.2 d |
0.0 a 16.7 b 88.7 c 68.6 d |
0.0 a 13.7 b 53.5 c 43.3 d |
0.0 a 16.5 b 90.7 c 69.9 d |
0.0 a 16.6 b 91.2 c 70.3 d |
0.0 a 12.4 b 73.6 c 59.3 d |
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density functional | B1B95 | 0.0 a 16.3 b 83.1 c 75.3 d |
0.0 a 13.8 b 58.0 c 39.0 d |
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B3LYP | 0.0 a 16.1 b 72.2 c 65.6 d |
0.0 a 13.6 b 48.8 c 34.4 d |
0.0 a 18.1 b 71.2 c 43.1 d |
0.0 a 15.7 b 51.1 c 36.3 d |
0.0 a 18.5 b 76.3 c 65.3 d |
0.0 a 18.5 b 76.0 c 64.9 d |
0.0 a 14.1 b 78.1 c 60.4 d |
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PBEPBE | 0.0 a 15.1 b 86.1 c 64.3 d |
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Moller Plesset perturbation | MP2 | 0.0 a 20.5 b 98.4 c 90.0 d |
0.0 a 19.1 b 75.9 c 57.4 d |
0.0 a 23.6 b 101.4 c 66.6 d |
0.0 a 22.7 b 81.7 c 60.4 d |
0.0 a 22.0 b 101.7 c 89.0 d |
0.0 a 22.1 b 102.2 c 89.2 d |
0.0 a 18.4 b 104.0 c 79.2 d |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 28.2 b 148.7 d |
0.0 a 22.3 b 141.1 d |
0.0 a 22.3 b 141.1 d |
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MP2FC// B3LYP/6-31G* | 0.0 a 20.8 b 73.1 d |
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MP2FC// MP2FC/6-31G* | 0.0 a 92.2 d |
0.0 a 81.6 d |
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Coupled Cluster | CCSD// MP2FC/6-31G* | 0.0 a 74.7 d |
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CCSD(T)// MP2FC/6-31G* | 0.0 a 74.2 d |
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.