IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H4N2
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H4N2 | 110612 | Succinonitrile | ||
b | C4H4N2 | 289805 | Pyridazine | ||
c | C4H4N2 | 289952 | 1,3-Diazine | ||
d | C4H4N2 | 290379 | Pyrazine |
composite | G1 | NC NC NC |
---|---|---|
G2MP2 | NC NC NC |
|
G3B3 | 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 82.3 b 18.0 c 29.4 d |
0.0 a 172.7 b 53.6 c 75.9 d |
0.0 a 172.7 b 53.6 c 76.0 d |
0.0 a 112.6 b 9.9 c 28.8 d |
0.0 a 112.9 b 1.1 c 27.8 d |
0.0 a 111.4 b -0.0 c 26.5 d |
0.0 a 109.2 b -2.2 c 24.3 d |
0.0 a 129.0 b 16.2 c 43.6 d |
0.0 a 125.2 b 13.0 c 40.1 d |
0.0 a 114.0 b 3.2 c 30.3 d |
0.0 a 119.1 b 6.3 c 33.5 d |
0.0 a 128.5 b 17.6 c 43.7 d |
0.0 a 111.3 b 0.9 c 27.5 d |
0.0 a 117.4 b 6.7 c 34.0 d |
0.0 a 108.7 b -1.3 c 25.0 d |
0.0 a 117.6 b 6.5 c 33.7 d |
0.0 a 117.4 b 6.7 c 34.0 d |
NC NC NC |
density functional | BLYP | 0.0 a -5.9 b -50.1 c -39.0 d |
0.0 a 103.7 b 15.2 c 28.9 d |
0.0 a 58.5 b -22.0 c -9.9 d |
0.0 a 42.5 b -43.1 c -28.9 d |
0.0 a 41.7 b -43.2 c -29.0 d |
0.0 a 44.8 b -40.4 c -26.0 d |
0.0 a 64.3 b -22.0 c -7.0 d |
0.0 a 42.4 b -42.7 c -28.6 d |
0.0 a 40.4 b -42.7 c -28.7 d |
0.0 a 58.9 b -26.1 c -11.4 d |
0.0 a 42.6 b -40.8 c -27.2 d |
0.0 a 58.9 b -26.1 c -11.4 d |
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B1B95 | 0.0 a -1.3 b -54.8 c -43.7 d |
0.0 a 101.0 b 0.6 c 17.0 d |
0.0 a 101.0 b 0.6 c 17.0 d |
0.0 a 53.3 b -35.6 c -21.9 d |
0.0 a 35.6 b -59.1 c -41.6 d |
0.0 a 34.1 b -59.1 c -42.0 d |
0.0 a 34.9 b -58.2 c -41.1 d |
0.0 a 55.7 b -40.0 c -22.2 d |
0.0 a 51.9 b -43.0 c -25.2 d |
0.0 a 32.9 b -59.9 c -43.0 d |
0.0 a 33.1 b -58.8 c -41.8 d |
0.0 a 43.2 b -50.3 c -32.6 d |
0.0 a 32.0 b -60.4 c -43.6 d |
0.0 a 43.2 b -50.3 c -32.6 d |
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B3LYP | 0.0 a 0.9 b -50.2 c -39.3 d |
0.0 a 108.2 b 10.3 c 25.7 d |
0.0 a 108.2 b 10.3 c 25.7 d |
0.0 a 58.0 b -29.3 c -16.0 d |
0.0 a 42.7 b -49.8 c -33.3 d |
0.0 a 41.7 b -50.1 c -33.7 d |
0.0 a 43.2 b -48.8 c -32.3 d |
0.0 a 66.6 b -27.5 c -10.4 d |
0.0 a 62.7 b -30.4 c -13.3 d |
0.0 a 42.3 b -49.4 c -33.1 d |
0.0 a 55.8 b -37.5 c -20.9 d |
0.0 a 64.9 b -28.0 c -11.6 d |
0.0 a 40.7 b -49.3 c -33.1 d |
0.0 a 56.2 b -35.5 c -18.7 d |
0.0 a 40.9 b -49.3 c -33.5 d |
0.0 a 55.6 b -36.2 c -19.6 d |
0.0 a 56.2 b -35.5 c -18.7 d |
||
B3LYPultrafine | 0.0 a 42.7 b -49.7 c -33.3 d |
NC NC NC |
0.0 a 56.2 b -35.5 c -18.6 d |
0.0 a 55.6 b -36.3 c -19.6 d |
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B3PW91 | 0.0 a -7.0 b -58.9 c -47.7 d |
0.0 a 95.5 b -3.6 c 12.9 d |
0.0 a 95.5 b -3.6 c 12.9 d |
0.0 a 46.7 b -41.0 c -27.1 d |
0.0 a 28.3 b -64.1 c -46.9 d |
0.0 a 27.3 b -64.5 c -47.4 d |
0.0 a 27.4 b -64.3 c -47.2 d |
NC NC NC |
0.0 a 45.0 b -48.6 c -30.6 d |
0.0 a 26.8 b -64.6 c -47.6 d |
0.0 a 26.1 b -64.3 c -47.2 d |
0.0 a 37.8 b -53.6 c -36.1 d |
0.0 a 24.7 b -65.5 c -48.9 d |
0.0 a 37.8 b -53.6 c -36.1 d |
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mPW1PW91 | 0.0 a -9.0 b -62.3 c -51.0 d |
0.0 a 92.3 b -8.7 c 8.2 d |
0.0 a 92.7 b -8.3 c 8.7 d |
0.0 a 43.7 b -45.2 c -31.0 d |
0.0 a 25.3 b -68.5 c -50.7 d |
0.0 a 24.2 b -68.9 c -51.2 d |
0.0 a 24.4 b -68.6 c -51.0 d |
0.0 a 45.3 b -50.4 c -31.9 d |
0.0 a 41.7 b -53.2 c -34.6 d |
0.0 a 24.1 b -68.6 c -51.0 d |
0.0 a 22.9 b -69.0 c -51.2 d |
0.0 a 34.4 b -58.1 c -35.4 d |
0.0 a 21.9 b -69.6 c -52.4 d |
0.0 a 34.4 b -58.1 c -35.4 d |
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M06-2X | 0.0 a 114.5 b 6.3 c 25.6 d |
0.0 a 57.5 b -40.6 c -22.4 d |
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PBEPBE | 0.0 a -25.9 b -72.4 c -60.7 d |
0.0 a 79.8 b -11.6 c 3.4 d |
0.0 a 79.8 b -11.6 c 3.4 d |
0.0 a 36.6 b -45.0 c -32.1 d |
0.0 a 15.8 b -69.8 c -54.7 d |
0.0 a 14.9 b -70.1 c -55.0 d |
0.0 a 17.1 b -67.9 c -52.8 d |
0.0 a 37.4 b -50.4 c -34.5 d |
0.0 a 33.6 b -53.3 c -37.4 d |
0.0 a 14.1 b -70.8 c -55.9 d |
0.0 a 13.5 b -70.2 c -55.2 d |
0.0 a 26.8 b -58.0 c -42.7 d |
0.0 a 13.3 b -69.9 c -55.4 d |
0.0 a 26.8 b -58.0 c -42.7 d |
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PBEPBEultrafine | 0.0 a 15.9 b -69.8 c -54.6 d |
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PBE1PBE | 0.0 a 21.4 b -71.8 c -54.0 d |
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HSEh1PBE | 0.0 a 90.2 b -10.7 c 6.2 d |
0.0 a 22.8 b -70.3 c -52.6 d |
0.0 a 22.0 b -70.4 c -52.8 d |
0.0 a 31.9 b -60.0 c -42.1 d |
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TPSSh | 0.0 a 27.6 b -62.1 c -45.6 d |
0.0 a 26.8 b -62.6 c -46.1 d |
0.0 a 27.5 b -61.2 c -45.0 d |
0.0 a 36.9 b -52.0 c -35.3 d |
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wB97X-D | 0.0 a 111.8 b 10.4 c 28.0 d |
0.0 a 42.2 b -52.7 c -33.9 d |
0.0 a 41.7 b -52.8 c -34.0 d |
0.0 a 60.6 b -35.5 c -16.1 d |
0.0 a 63.8 b -31.4 c -12.9 d |
0.0 a 41.7 b -52.8 c -34.0 d |
0.0 a 54.9 b -39.1 c -19.9 d |
0.0 a 54.8 b -39.3 c -20.3 d |
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B97D3 | 0.0 a 95.6 b 4.6 c 20.0 d |
0.0 a 31.5 b -55.2 c -39.7 d |
0.0 a 31.9 b -54.3 c -38.7 d |
0.0 a 47.8 b -39.6 c -23.5 d |
0.0 a 42.9 b -44.6 c -29.1 d |
0.0 a 51.2 b -35.8 c -20.4 d |
0.0 a 43.3 b -42.4 c -26.7 d |
0.0 a 42.9 b -43.1 c -27.6 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 229.5 b 180.9 c 191.5 d |
0.0 a 215.7 b 126.0 c 142.6 d |
0.0 a 215.7 b 126.0 c 142.6 d |
0.0 a 173.0 b 94.1 c 106.9 d |
0.0 a 93.0 b 3.9 c 18.8 d |
0.0 a 92.8 b 4.0 c 18.6 d |
0.0 a 107.0 b 17.3 c 32.0 d |
0.0 a 105.4 b 15.7 c 30.0 d |
0.0 a 80.2 b -9.9 c 5.2 d |
0.0 a 25.6 d |
0.0 a 93.6 b 5.1 c 19.5 d |
NC NC NC |
NC NC NC |
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MP2=FULL | 0.0 a 93.3 b 3.5 c 18.3 d |
0.0 a 106.4 b 16.3 c 31.0 d |
0.0 a 104.8 b 14.7 c 29.0 d |
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MP3 | 0.0 a 78.8 b -13.6 c 2.7 d |
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MP3=FULL | 0.0 a 79.3 b -13.7 c 2.6 d |
0.0 a -20.6 c |
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B2PLYP | 0.0 a 67.1 b -25.8 c -8.5 d |
0.0 a -21.2 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 114.4 d |
0.0 a 102.0 b 7.4 c 26.4 d |
0.0 a 97.0 b 1.7 c 20.8 d |
0.0 a 116.8 b 21.4 c 40.7 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 100.9 b -4.1 c 16.8 d |
0.0 a 104.3 b -15.3 c 13.7 d |
0.0 a 101.5 b 2.2 c 20.6 d |
0.0 a 121.5 b 8.2 c 35.1 d |
0.0 a 102.1 b 4.2 c 23.2 d |
0.0 a 102.5 b 4.6 c 23.8 d |
0.0 a 118.8 b 7.7 c 34.9 d |
||
density functional | B1B95 | 0.0 a 40.9 b -56.1 c -39.8 d |
0.0 a 22.0 b -83.7 c -64.0 d |
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B3LYP | 0.0 a 49.5 b -42.7 c -26.5 d |
0.0 a 36.9 b -65.2 c -45.6 d |
0.0 a 46.0 b -39.4 c -26.3 d |
0.0 a 48.2 b -46.9 c -30.0 d |
0.0 a 45.7 b -41.8 c -27.5 d |
0.0 a 45.6 b -42.1 c -27.7 d |
0.0 a 55.9 b -36.0 c -19.4 d |
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PBEPBE | 0.0 a 26.6 b -58.6 c -43.4 d |
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Moller Plesset perturbation | MP2 | 0.0 a 171.3 b 91.7 c 106.6 d |
0.0 a 94.6 b -1.1 c 15.9 d |
0.0 a 162.3 b 89.7 c 102.8 d |
0.0 a 92.4 b 3.9 c 19.7 d |
0.0 a 177.3 b 100.7 c 115.0 d |
0.0 a 177.8 b 101.4 c 115.7 d |
0.0 a 82.0 b -7.8 c 6.6 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC NC NC |
NC NC NC |
NC NC NC |
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MP2FC// B3LYP/6-31G* | NC NC NC |
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MP2FC// MP2FC/6-31G* | NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
|
MP4// MP2/6-31G* | NC NC |
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Coupled Cluster | CCSD// MP2FC/6-31G* | NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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CCSD(T)// MP2FC/6-31G* | NC NC |
NC NC NC |
NC NC NC |
NC NC NC |
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.