IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 0K enthalpies (kJ mol-1)
Isomers of C4H7N
2015 06 30 15:39index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CH(CH3)CN | 78820 | Propanenitrile, 2-methyl- | 0.0 | |
b | CH3CH2CH2CN | 109740 | Butanenitrile | 12.0 |
composite | G1 | 0.0 a 7.0 b |
---|---|---|
G2MP2 | 0.0 a 6.4 b |
|
G2 | 0.0 a 6.3 b |
|
G3 | 0.0 a 6.1 b |
|
G3B3 | 0.0 a 6.2 b |
|
G4 | 0.0 a 6.1 b |
|
CBS-Q | 0.0 a 3.7 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 1.2 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 1.5 b |
0.0 a 1.2 b |
0.0 a 1.3 b |
0.0 a 1.5 b |
0.0 a 1.1 b |
0.0 a 1.5 b |
0.0 a 1.2 b |
0.0 a 1.8 b |
0.0 a 1.3 b |
0.0 a 1.1 b |
0.0 a 1.2 b |
0.0 a 1.1 b |
0.0 a 1.0 b |
|
density functional | LSDA | 0.0 a 5.1 b |
0.0 a 2.9 b |
0.0 a 2.7 b |
0.0 a 2.9 b |
0.0 a 2.6 b |
0.0 a 2.9 b |
0.0 a 3.4 b |
0.0 a 2.4 b |
0.0 a 2.5 b |
0.0 a 2.6 b |
0.0 a 2.6 b |
||||||
BLYP | 0.0 a 1.8 b |
0.0 a 2.9 b |
0.0 a 2.9 b |
0.0 a 1.1 b |
0.0 a 1.3 b |
0.0 a 1.2 b |
0.0 a 1.2 b |
0.0 a 0.6 b |
0.0 a 0.9 b |
0.0 a 1.8 b |
0.0 a 0.8 b |
0.0 a 0.6 b |
0.0 a 0.6 b |
|||||
B1B95 | 0.0 a 1.5 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 1.4 b |
0.0 a 1.5 b |
0.0 a 1.5 b |
0.0 a 1.6 b |
0.0 a 1.3 b |
0.0 a 1.6 b |
0.0 a 1.7 b |
0.0 a 1.6 b |
0.0 a 1.1 b |
0.0 a 1.2 b |
0.0 a 1.1 b |
0.0 a 1.3 b |
|||
B3LYP | 0.0 a 1.7 b |
0.0 a 3.6 b |
0.0 a 3.6 b |
0.0 a 1.2 b |
0.0 a 1.4 b |
0.0 a 1.4 b |
0.0 a 1.4 b |
0.0 a 0.9 b |
0.0 a 1.2 b |
0.0 a 1.7 b |
0.0 a 1.2 b |
0.0 a 0.8 b |
0.0 a 0.9 b |
0.0 a 0.9 b |
0.0 a 1.0 b |
|||
B3LYPultrafine | 0.0 a 3.5 b |
0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 0.8 b |
0.0 a 1.1 b |
0.0 a 0.7 b |
0.0 a 0.8 b |
0.0 a 0.8 b |
0.0 a 0.9 b |
||||||||
B3PW91 | 0.0 a 1.4 b |
0.0 a 4.1 b |
0.0 a 4.1 b |
0.0 a 1.0 b |
0.0 a 1.2 b |
0.0 a 1.2 b |
0.0 a 1.3 b |
0.0 a 0.8 b |
0.0 a 1.2 b |
0.0 a 1.4 b |
0.0 a 1.1 b |
0.0 a 0.8 b |
0.0 a 0.7 b |
|||||
mPW1PW91 | 0.0 a 1.5 b |
0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 1.4 b |
0.0 a 1.5 b |
0.0 a 1.5 b |
0.0 a 1.6 b |
0.0 a 1.2 b |
0.0 a 1.5 b |
0.0 a 1.6 b |
0.0 a 1.5 b |
0.0 a 1.2 b |
0.0 a 1.1 b |
0.0 a 1.1 b |
0.0 a 1.2 b |
|||
M06-2X | 0.0 a 2.9 b |
0.0 a 7.1 b |
0.0 a 7.0 b |
0.0 a 4.1 b |
0.0 a 4.3 b |
0.0 a 4.3 b |
0.0 a 4.6 b |
0.0 a 4.0 b |
0.0 a 4.7 b |
0.0 a 4.2 b |
0.0 a 4.7 b |
0.0 a 4.2 b |
0.0 a 3.6 b |
0.0 a 4.5 b |
0.0 a 4.2 b |
|||
PBEPBE | 0.0 a 1.7 b |
0.0 a 4.1 b |
0.0 a 4.1 b |
0.0 a 1.4 b |
0.0 a 1.6 b |
0.0 a 1.5 b |
0.0 a 1.6 b |
0.0 a 1.1 b |
0.0 a 1.5 b |
0.0 a 1.9 b |
0.0 a 1.5 b |
0.0 a 1.0 b |
0.0 a 1.2 b |
0.0 a 1.1 b |
0.0 a 1.3 b |
|||
PBEPBEultrafine | 0.0 a 3.9 b |
0.0 a 1.4 b |
0.0 a 1.3 b |
0.0 a 1.5 b |
0.0 a 1.0 b |
0.0 a 1.3 b |
0.0 a 0.9 b |
0.0 a 1.0 b |
0.0 a 0.9 b |
0.0 a 1.1 b |
||||||||
PBE1PBE | 0.0 a 1.6 b |
0.0 a 4.9 b |
0.0 a 4.9 b |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a 1.8 b |
0.0 a 1.4 b |
0.0 a 1.7 b |
0.0 a 1.8 b |
0.0 a 1.8 b |
0.0 a 1.4 b |
0.0 a 1.4 b |
0.0 a 1.3 b |
0.0 a 1.5 b |
|||
HSEh1PBE | 0.0 a 1.7 b |
0.0 a 4.7 b |
0.0 a 4.7 b |
0.0 a 1.5 b |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a 1.3 b |
0.0 a 1.7 b |
0.0 a 1.8 b |
0.0 a 1.7 b |
0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 1.4 b |
||||
TPSSh | 0.0 a 4.6 b |
0.0 a 4.6 b |
0.0 a 1.4 b |
0.0 a 1.6 b |
0.0 a 1.6 b |
0.0 a 1.7 b |
0.0 a 1.2 b |
0.0 a 1.5 b |
0.0 a 1.2 b |
0.0 a 1.1 b |
0.0 a 1.1 b |
0.0 a 1.3 b |
||||||
wB97X-D | 0.0 a 5.2 b |
0.0 a 2.6 b |
0.0 a 2.9 b |
0.0 a 2.9 b |
0.0 a 2.8 b |
0.0 a 2.9 b |
0.0 a 2.6 b |
0.0 a 2.6 b |
||||||||||
B97D3 | 0.0 a 5.7 b |
0.0 a 3.2 b |
0.0 a 3.3 b |
0.0 a 3.0 b |
0.0 a 3.2 b |
0.0 a 3.0 b |
0.0 a 2.7 b |
0.0 a 2.8 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 3.7 b |
0.0 a 8.2 b |
0.0 a 8.2 b |
0.0 a 6.0 b |
0.0 a 6.2 b |
0.0 a 6.1 b |
0.0 a 7.2 b |
0.0 a 6.3 b |
0.0 a 6.3 b |
0.0 a 6.9 b |
0.0 a 7.6 b |
0.0 a 5.5 b |
0.0 a 5.8 b |
0.0 a 6.7 b |
0.0 a 6.1 b |
||
MP2=FULL | 0.0 a 3.7 b |
0.0 a 8.3 b |
0.0 a 8.3 b |
0.0 a 6.1 b |
0.0 a 6.5 b |
0.0 a 6.3 b |
0.0 a 7.5 b |
0.0 a 6.5 b |
0.0 a 6.4 b |
0.0 a 8.9 b |
0.0 a 7.7 b |
0.0 a 5.7 b |
0.0 a 6.7 b |
0.0 a 7.0 b |
0.0 a 7.3 b |
|||
MP3 | 0.0 a 3.7 b |
0.0 a 4.7 b |
0.0 a 5.2 b |
0.0 a 3.1 b |
||||||||||||||
MP3=FULL | 0.0 a 5.0 b |
0.0 a 5.3 b |
0.0 a 3.2 b |
0.0 a 3.9 b |
||||||||||||||
MP4 | 0.0 a 7.9 b |
0.0 a 5.8 b |
0.0 a 6.0 b |
0.0 a 7.3 b |
0.0 a 5.3 b |
0.0 a 5.7 b |
0.0 a 6.2 b |
|||||||||||
MP4=FULL | 0.0 a 7.9 b |
0.0 a 6.0 b |
0.0 a 6.1 b |
0.0 a 5.5 b |
0.0 a 6.5 b |
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B2PLYP | 0.0 a 2.5 b |
0.0 a 5.5 b |
0.0 a 5.5 b |
0.0 a 3.0 b |
0.0 a 3.2 b |
0.0 a 3.1 b |
0.0 a 3.6 b |
0.0 a 2.9 b |
0.0 a 3.2 b |
0.0 a 3.6 b |
0.0 a 3.6 b |
0.0 a 2.7 b |
0.0 a 2.8 b |
0.0 a 3.1 b |
0.0 a 2.9 b |
|||
B2PLYP=FULL | 0.0 a 2.5 b |
0.0 a 5.6 b |
0.0 a 5.6 b |
0.0 a 3.1 b |
0.0 a 3.2 b |
0.0 a 3.2 b |
0.0 a 3.7 b |
0.0 a 3.0 b |
0.0 a 3.2 b |
0.0 a 4.1 b |
0.0 a 3.7 b |
0.0 a 2.7 b |
0.0 a 3.0 b |
0.0 a 3.1 b |
||||
Configuration interaction | CID | 0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a 3.8 b |
0.0 a 3.5 b |
0.0 a 3.4 b |
||||||||||||
CISD | 0.0 a 6.5 b |
0.0 a 6.5 b |
0.0 a 3.9 b |
0.0 a 3.5 b |
0.0 a 3.4 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 6.7 b |
0.0 a 6.7 b |
0.0 a 4.4 b |
0.0 a 4.1 b |
0.0 a 4.1 b |
0.0 a 5.1 b |
0.0 a 4.1 b |
0.0 a 4.3 b |
0.0 a 4.6 b |
0.0 a 5.5 b |
0.0 a 3.7 b |
0.0 a 3.6 b |
0.0 a 4.5 b |
||||
QCISD(T) | 0.0 a 4.9 b |
0.0 a 6.3 b |
0.0 a 4.4 b |
0.0 a 5.4 b |
||||||||||||||
QCISD(T)=FULL | 0.0 a 5.1 b |
0.0 a 6.2 b |
0.0 a 4.6 b |
0.0 a 5.6 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 6.6 b |
0.0 a 6.6 b |
0.0 a 4.2 b |
0.0 a 4.0 b |
0.0 a 3.9 b |
0.0 a 5.0 b |
0.0 a 4.0 b |
0.0 a 4.2 b |
0.0 a 4.5 b |
0.0 a 5.5 b |
0.0 a 3.5 b |
0.0 a 3.5 b |
0.0 a 4.4 b |
||||
CCSD | 0.0 a 4.1 b |
0.0 a 5.5 b |
0.0 a 3.7 b |
|||||||||||||||
CCSD=FULL | 0.0 a 4.3 b |
0.0 a 5.6 b |
0.0 a 3.8 b |
0.0 a 4.7 b |
||||||||||||||
CCSD(T) | 0.0 a 4.9 b |
0.0 a 6.3 b |
0.0 a 4.4 b |
0.0 a 5.3 b |
||||||||||||||
CCSD(T)=FULL | 0.0 a 5.1 b |
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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 3.1 b |
0.0 a 3.5 b |
0.0 a 2.1 b |
0.0 a 2.5 b |
0.0 a 2.0 b |
0.0 a 2.0 b |
0.0 a 1.0 b |
||
density functional | B3LYP | 0.0 a 3.1 b |
0.0 a 3.7 b |
0.0 a 2.0 b |
0.0 a 2.7 b |
0.0 a 2.1 b |
0.0 a 2.1 b |
0.0 a 0.9 b |
||
PBEPBE | 0.0 a 1.2 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 7.4 b |
0.0 a 8.2 b |
0.0 a 8.0 b |
0.0 a 9.0 b |
0.0 a 7.4 b |
0.0 a 7.6 b |
0.0 a 6.0 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.