IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of CH3N
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH2NH | 2053294 | Methanimine | 0.0 | |
b | CHNH2 | 35430172 | aminomethylene |
composite | G2 | 0.0 a 148.1 b |
---|---|---|
CBS-Q | 0.0 a 148.4 b |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 148.4 b |
0.0 a 110.0 b |
0.0 a 110.0 b |
0.0 a 118.9 b |
0.0 a 141.0 b |
0.0 a 135.7 b |
0.0 a 127.8 b |
0.0 a 130.2 b |
0.0 a 128.3 b |
0.0 a 134.0 b |
0.0 a 130.1 b |
0.0 a 127.8 b |
0.0 a 129.1 b |
0.0 a 129.8 b |
0.0 a 130.0 b |
0.0 a 127.8 b |
0.0 a 129.7 b |
0.0 a 129.7 b |
0.0 a 127.9 b |
0.0 a 129.7 b |
density functional | BLYP | 0.0 a 194.0 b |
0.0 a 143.8 b |
0.0 a 143.8 b |
0.0 a 153.3 b |
0.0 a 161.8 b |
0.0 a 157.6 b |
0.0 a 146.7 b |
0.0 a 147.7 b |
0.0 a 146.4 b |
0.0 a 150.0 b |
0.0 a 145.7 b |
0.0 a 145.2 b |
0.0 a 145.8 b |
0.0 a 146.4 b |
0.0 a 141.9 b |
0.0 a 145.1 b |
0.0 a 142.1 b |
0.0 a 145.1 b |
||
B1B95 | 0.0 a 195.4 b |
0.0 a 144.4 b |
0.0 a 144.4 b |
0.0 a 155.8 b |
0.0 a 160.5 b |
0.0 a 180.8 b |
0.0 a 150.9 b |
0.0 a 168.8 b |
0.0 a 150.4 b |
0.0 a 153.8 b |
0.0 a 145.6 b |
0.0 a 145.2 b |
0.0 a 150.2 b |
0.0 a 145.7 b |
0.0 a 143.3 b |
0.0 a 145.0 b |
0.0 a 143.5 b |
0.0 a 145.0 b |
|||
B3LYP | 0.0 a 189.2 b |
0.0 a 140.3 b |
0.0 a 140.3 b |
0.0 a 149.5 b |
0.0 a 159.8 b |
0.0 a 155.3 b |
0.0 a 145.0 b |
0.0 a 146.1 b |
0.0 a 144.7 b |
0.0 a 148.7 b |
0.0 a 144.5 b |
0.0 a 143.8 b |
0.0 a 144.5 b |
0.0 a 144.9 b |
0.0 a 144.7 b |
0.0 a 141.1 b |
0.0 a 143.9 b |
0.0 a 143.9 b |
0.0 a 141.3 b |
0.0 a 144.0 b |
|
B3LYPultrafine | 0.0 a 140.3 b |
0.0 a 159.8 b |
0.0 a 155.3 b |
0.0 a 145.0 b |
0.0 a 146.1 b |
0.0 a 148.7 b |
0.0 a 144.5 b |
0.0 a 143.8 b |
0.0 a 144.5 b |
0.0 a 144.9 b |
0.0 a 141.1 b |
0.0 a 144.0 b |
0.0 a 141.3 b |
0.0 a 144.0 b |
|||||||
B3PW91 | 0.0 a 194.7 b |
0.0 a 139.6 b |
0.0 a 139.6 b |
0.0 a 149.7 b |
0.0 a 159.5 b |
0.0 a 155.0 b |
0.0 a 146.0 b |
0.0 a 146.8 b |
0.0 a 145.4 b |
0.0 a 149.7 b |
0.0 a 145.6 b |
0.0 a 144.9 b |
0.0 a 145.9 b |
0.0 a 145.7 b |
0.0 a 143.2 b |
0.0 a 145.1 b |
0.0 a 143.3 b |
0.0 a 145.1 b |
|||
mPW1PW91 | 0.0 a 193.4 b |
0.0 a 136.1 b |
0.0 a 138.5 b |
0.0 a 148.7 b |
0.0 a 156.7 b |
0.0 a 152.1 b |
0.0 a 142.9 b |
0.0 a 144.2 b |
0.0 a 144.9 b |
0.0 a 149.4 b |
0.0 a 145.0 b |
0.0 a 144.4 b |
0.0 a 143.2 b |
0.0 a 143.0 b |
0.0 a 142.8 b |
0.0 a 144.5 b |
0.0 a 142.9 b |
0.0 a 144.5 b |
|||
M06-2X | 0.0 a 188.5 b |
0.0 a 139.1 b |
0.0 a 139.1 b |
0.0 a 147.7 b |
0.0 a 157.8 b |
0.0 a 153.5 b |
0.0 a 143.2 b |
0.0 a 144.6 b |
0.0 a 143.4 b |
0.0 a 148.1 b |
0.0 a 143.9 b |
0.0 a 142.8 b |
0.0 a 144.2 b |
0.0 a 143.9 b |
0.0 a 140.4 b |
0.0 a 143.4 b |
0.0 a 140.7 b |
0.0 a 143.4 b |
|||
PBEPBE | 0.0 a 202.5 b |
0.0 a 144.6 b |
0.0 a 144.6 b |
0.0 a 155.1 b |
0.0 a 162.8 b |
0.0 a 158.4 b |
0.0 a 148.1 b |
0.0 a 149.1 b |
0.0 a 147.7 b |
0.0 a 152.2 b |
0.0 a 147.0 b |
0.0 a 146.7 b |
0.0 a 148.2 b |
0.0 a 147.5 b |
0.0 a 144.6 b |
0.0 a 146.2 b |
0.0 a 144.8 b |
0.0 a 146.2 b |
|||
PBEPBEultrafine | 0.0 a 144.6 b |
0.0 a 162.8 b |
0.0 a 158.4 b |
0.0 a 148.1 b |
0.0 a 149.1 b |
0.0 a 152.1 b |
0.0 a 147.0 b |
0.0 a 146.7 b |
0.0 a 148.2 b |
0.0 a 147.5 b |
0.0 a 144.6 b |
0.0 a 146.2 b |
0.0 a 144.8 b |
0.0 a 146.2 b |
|||||||
PBE1PBE | 0.0 a 195.6 b |
0.0 a 139.2 b |
0.0 a 139.2 b |
0.0 a 149.5 b |
0.0 a 159.6 b |
0.0 a 159.6 b |
0.0 a 145.4 b |
0.0 a 146.7 b |
0.0 a 145.1 b |
0.0 a 149.9 b |
0.0 a 145.1 b |
0.0 a 144.4 b |
0.0 a 145.9 b |
0.0 a 145.2 b |
0.0 a 143.0 b |
0.0 a 144.4 b |
0.0 a 143.1 b |
0.0 a 144.4 b |
|||
HSEh1PBE | 0.0 a 195.3 b |
0.0 a 139.5 b |
0.0 a 139.5 b |
0.0 a 149.6 b |
0.0 a 159.8 b |
0.0 a 155.2 b |
0.0 a 145.7 b |
0.0 a 146.8 b |
0.0 a 145.2 b |
0.0 a 149.7 b |
0.0 a 145.2 b |
0.0 a 144.5 b |
0.0 a 145.9 b |
0.0 a 145.3 b |
0.0 a 143.0 b |
0.0 a 144.6 b |
0.0 a 143.1 b |
0.0 a 144.6 b |
|||
TPSSh | 0.0 a 196.1 b |
0.0 a 139.2 b |
0.0 a 139.2 b |
0.0 a 150.7 b |
0.0 a 161.0 b |
0.0 a 156.7 b |
0.0 a 148.1 b |
0.0 a 149.1 b |
0.0 a 147.8 b |
0.0 a 152.4 b |
0.0 a 148.1 b |
0.0 a 147.4 b |
0.0 a 148.5 b |
0.0 a 148.2 b |
0.0 a 148.4 b |
0.0 a 146.2 b |
0.0 a 147.6 b |
0.0 a 147.7 b |
0.0 a 146.3 b |
0.0 a 147.6 b |
|
wB97X-D | 0.0 a 187.6 b |
0.0 a 135.5 b |
0.0 a 135.5 b |
0.0 a 145.2 b |
0.0 a 156.4 b |
0.0 a 152.0 b |
0.0 a 142.6 b |
0.0 a 143.7 b |
0.0 a 142.4 b |
0.0 a 145.9 b |
0.0 a 142.6 b |
0.0 a 141.9 b |
0.0 a 142.5 b |
0.0 a 142.9 b |
0.0 a 142.5 b |
0.0 a 139.8 b |
0.0 a 142.3 b |
0.0 a 140.0 b |
0.0 a 142.3 b |
||
B97D3 | 0.0 a 196.2 b |
0.0 a 139.9 b |
0.0 a 139.9 b |
0.0 a 150.2 b |
0.0 a 159.8 b |
0.0 a 155.5 b |
0.0 a 145.7 b |
0.0 a 146.5 b |
0.0 a 145.2 b |
0.0 a 149.8 b |
0.0 a 144.9 b |
0.0 a 144.5 b |
0.0 a 145.8 b |
0.0 a 145.5 b |
0.0 a 145.3 b |
0.0 a 142.4 b |
0.0 a 144.4 b |
0.0 a 144.4 b |
0.0 a 142.5 b |
0.0 a 144.4 b |
|
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 230.7 b |
0.0 a 161.1 b |
0.0 a 161.1 b |
0.0 a 171.1 b |
0.0 a 176.6 b |
0.0 a 172.5 b |
0.0 a 161.6 b |
0.0 a 160.5 b |
0.0 a 166.0 b |
0.0 a 159.2 b |
0.0 a 161.4 b |
0.0 a 161.4 b |
0.0 a 159.4 b |
0.0 a 159.0 b |
0.0 a 157.5 b |
0.0 a 158.6 b |
0.0 a 158.5 b |
0.0 a 157.4 b |
0.0 a 158.5 b |
|
MP2=FULL | 0.0 a 230.7 b |
0.0 a 161.1 b |
0.0 a 161.1 b |
0.0 a 171.1 b |
0.0 a 177.0 b |
0.0 a 172.9 b |
0.0 a 162.3 b |
0.0 a 161.8 b |
0.0 a 160.5 b |
0.0 a 166.0 b |
0.0 a 159.9 b |
0.0 a 161.5 b |
0.0 a 161.7 b |
0.0 a 161.6 b |
0.0 a 159.6 b |
0.0 a 157.9 b |
0.0 a 159.9 b |
0.0 a 158.8 b |
0.0 a 157.7 b |
0.0 a 159.4 b |
|
MP3 | 0.0 a 166.8 b |
0.0 a 133.2 b |
0.0 a 148.5 b |
0.0 a 151.3 b |
0.0 a 151.9 b |
0.0 a 148.8 b |
0.0 a 146.9 b |
0.0 a 147.7 b |
|||||||||||||
MP3=FULL | 0.0 a 153.8 b |
0.0 a 153.8 b |
0.0 a 162.0 b |
0.0 a 167.2 b |
0.0 a 163.5 b |
0.0 a 152.6 b |
0.0 a 151.2 b |
0.0 a 150.3 b |
0.0 a 156.0 b |
0.0 a 149.4 b |
0.0 a 151.6 b |
0.0 a 152.3 b |
0.0 a 151.4 b |
0.0 a 147.4 b |
0.0 a 149.5 b |
0.0 a 147.2 b |
0.0 a 149.0 b |
||||
MP4 | 0.0 a 156.3 b |
0.0 a 171.2 b |
0.0 a 154.8 b |
0.0 a 153.7 b |
0.0 a 156.5 b |
0.0 a 155.1 b |
0.0 a 153.9 b |
0.0 a 152.9 b |
0.0 a 150.1 b |
0.0 a 152.8 b |
|||||||||||
MP4=FULL | 0.0 a 156.3 b |
0.0 a 171.6 b |
0.0 a 155.1 b |
0.0 a 154.8 b |
0.0 a 155.5 b |
0.0 a 156.7 b |
0.0 a 150.7 b |
0.0 a 154.8 b |
0.0 a 150.5 b |
0.0 a 154.3 b |
|||||||||||
B2PLYP | 0.0 a 198.9 b |
0.0 a 145.3 b |
0.0 a 145.3 b |
0.0 a 154.9 b |
0.0 a 164.8 b |
0.0 a 160.5 b |
0.0 a 150.1 b |
0.0 a 150.7 b |
0.0 a 154.1 b |
0.0 a 148.8 b |
0.0 a 149.0 b |
0.0 a 149.6 b |
0.0 a 149.2 b |
0.0 a 145.9 b |
0.0 a 148.3 b |
0.0 a 146.1 b |
0.0 a 148.3 b |
||||
B2PLYP=FULL | 0.0 a 198.9 b |
0.0 a 145.3 b |
0.0 a 145.3 b |
0.0 a 154.9 b |
0.0 a 165.0 b |
0.0 a 160.6 b |
0.0 a 150.2 b |
0.0 a 150.8 b |
0.0 a 149.4 b |
0.0 a 154.2 b |
0.0 a 149.1 b |
0.0 a 149.1 b |
0.0 a 149.7 b |
0.0 a 149.9 b |
0.0 a 146.1 b |
0.0 a 148.8 b |
0.0 a 146.2 b |
0.0 a 148.6 b |
|||
B2PLYP=FULLultrafine | 0.0 a 198.9 b |
0.0 a 145.3 b |
0.0 a 145.3 b |
0.0 a 154.9 b |
0.0 a 160.6 b |
0.0 a 150.2 b |
0.0 a 150.8 b |
0.0 a 149.4 b |
0.0 a 154.2 b |
0.0 a 149.1 b |
0.0 a 149.1 b |
0.0 a 149.7 b |
0.0 a 149.9 b |
0.0 a 146.1 b |
0.0 a 148.8 b |
0.0 a 146.2 b |
0.0 a 148.6 b |
||||
Configuration interaction | CID | 0.0 a 148.8 b |
0.0 a 148.8 b |
0.0 a 156.7 b |
0.0 a 161.8 b |
0.0 a 146.9 b |
0.0 a 145.1 b |
0.0 a 147.0 b |
0.0 a 145.0 b |
0.0 a 143.1 b |
0.0 a 144.3 b |
||||||||||
CISD | 0.0 a 146.3 b |
0.0 a 146.3 b |
0.0 a 154.7 b |
0.0 a 161.5 b |
0.0 a 146.8 b |
0.0 a 145.3 b |
0.0 a 146.6 b |
0.0 a 145.1 b |
0.0 a 142.7 b |
||||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 150.6 b |
0.0 a 150.5 b |
0.0 a 159.2 b |
0.0 a 163.9 b |
0.0 a 160.3 b |
0.0 a 149.8 b |
0.0 a 148.3 b |
0.0 a 147.5 b |
0.0 a 152.7 b |
0.0 a 146.4 b |
0.0 a 149.4 b |
0.0 a 148.6 b |
0.0 a 146.5 b |
0.0 a 143.8 b |
0.0 a 145.6 b |
0.0 a 143.7 b |
0.0 a 145.5 b |
|||
QCISD(T) | 0.0 a 168.0 b |
0.0 a 152.1 b |
0.0 a 149.5 b |
0.0 a 152.7 b |
0.0 a 152.2 b |
0.0 a 149.8 b |
0.0 a 146.6 b |
0.0 a 148.6 b |
0.0 a 146.5 b |
||||||||||||
QCISD(T)=FULL | 0.0 a 168.5 b |
0.0 a 153.7 b |
0.0 a 150.7 b |
0.0 a 152.6 b |
0.0 a 152.8 b |
0.0 a 150.6 b |
0.0 a 147.1 b |
0.0 a 150.6 b |
0.0 a 149.8 b |
0.0 a 146.9 b |
0.0 a 149.8 b |
||||||||||
Coupled Cluster | CCD | 0.0 a 156.1 b |
0.0 a 156.1 b |
0.0 a 163.7 b |
0.0 a 165.7 b |
0.0 a 162.0 b |
0.0 a 151.3 b |
0.0 a 150.0 b |
0.0 a 149.1 b |
0.0 a 154.0 b |
0.0 a 147.3 b |
0.0 a 150.9 b |
0.0 a 150.5 b |
0.0 a 147.5 b |
0.0 a 145.6 b |
0.0 a 146.6 b |
0.0 a 145.5 b |
0.0 a 146.5 b |
|||
CCSD | 0.0 a 164.5 b |
0.0 a 160.9 b |
0.0 a 150.3 b |
0.0 a 148.8 b |
0.0 a 148.1 b |
0.0 a 153.2 b |
0.0 a 146.7 b |
0.0 a 149.8 b |
0.0 a 149.3 b |
0.0 a 146.9 b |
0.0 a 144.4 b |
0.0 a 145.9 b |
0.0 a 144.2 b |
||||||||
CCSD=FULL | 0.0 a 165.0 b |
0.0 a 153.4 b |
0.0 a 147.8 b |
0.0 a 150.2 b |
0.0 a 149.7 b |
0.0 a 149.7 b |
0.0 a 147.6 b |
0.0 a 144.8 b |
0.0 a 147.8 b |
||||||||||||
CCSD(T) | 0.0 a 168.2 b |
0.0 a 164.3 b |
0.0 a 153.3 b |
0.0 a 152.3 b |
0.0 a 151.3 b |
0.0 a 156.5 b |
0.0 a 149.6 b |
0.0 a 152.9 b |
0.0 a 152.4 b |
0.0 a 150.0 b |
0.0 a 149.5 b |
0.0 a 146.8 b |
0.0 a 148.6 b |
0.0 a 149.0 b |
0.0 a 146.7 b |
0.0 a 148.6 b |
|||||
CCSD(T)=FULL | 0.0 a 168.7 b |
0.0 a 150.8 b |
0.0 a 153.2 b |
0.0 a 152.8 b |
0.0 a 152.9 b |
0.0 a 150.7 b |
0.0 a 147.3 b |
0.0 a 150.7 b |
0.0 a 149.9 b |
0.0 a 147.1 b |
0.0 a 150.2 b |
||||||||||
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | 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 104.9 b |
0.0 a 130.4 b |
0.0 a 105.1 b |
0.0 a 131.5 b |
0.0 a 109.5 b |
0.0 a 109.5 b |
0.0 a 129.5 b |
||
density functional | BLYP | 0.0 a 145.3 b |
||||||||
B1B95 | 0.0 a 145.2 b |
|||||||||
B3LYP | 0.0 a 127.9 b |
0.0 a 143.0 b |
0.0 a 127.4 b |
0.0 a 142.9 b |
0.0 a 138.4 b |
0.0 a 138.6 b |
0.0 a 144.0 b |
|||
B3LYPultrafine | 0.0 a 144.0 b |
|||||||||
B3PW91 | 0.0 a 145.1 b |
|||||||||
mPW1PW91 | 0.0 a 144.6 b |
|||||||||
M06-2X | 0.0 a 143.7 b |
|||||||||
PBEPBE | 0.0 a 146.7 b |
|||||||||
PBEPBEultrafine | 0.0 a 146.7 b |
|||||||||
PBE1PBE | 0.0 a 144.6 b |
|||||||||
HSEh1PBE | 0.0 a 144.6 b |
|||||||||
TPSSh | 0.0 a 147.7 b |
|||||||||
wB97X-D | 0.0 a 124.5 b |
0.0 a 139.8 b |
0.0 a 124.2 b |
0.0 a 140.1 b |
0.0 a 135.5 b |
0.0 a 135.7 b |
0.0 a 141.9 b |
|||
B97D3 | 0.0 a 144.7 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 148.3 b |
0.0 a 160.8 b |
0.0 a 150.8 b |
0.0 a 162.2 b |
0.0 a 156.2 b |
0.0 a 156.2 b |
0.0 a 159.4 b |
||
MP2=FULL | 0.0 a 160.0 b |
|||||||||
MP3 | 0.0 a 148.6 b |
|||||||||
MP3=FULL | 0.0 a 149.4 b |
|||||||||
MP4=FULL | 0.0 a 154.6 b |
|||||||||
B2PLYP | 0.0 a 148.6 b |
|||||||||
B2PLYP=FULL | 0.0 a 148.8 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 148.8 b |
|||||||||
Configuration interaction | CID | 0.0 a 144.9 b |
||||||||
CISD | 0.0 a 145.1 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 146.4 b |
||||||||
QCISD(T) | 0.0 a 149.6 b |
|||||||||
QCISD(T)=FULL | 0.0 a 150.6 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 147.4 b |
||||||||
CCSD | 0.0 a 146.7 b |
|||||||||
CCSD=FULL | 0.0 a 147.6 b |
|||||||||
CCSD(T) | 0.0 a 149.7 b |
|||||||||
CCSD(T)=FULL | 0.0 a 150.7 b |
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.