IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C4H9NO
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C4H9NO | 563837 | Propanamide, 2-methyl- | 0.0 | |
b | C4H9NO | 541355 | Butanamide | 3.4 |
semi-empirical | AM1 | 0.0 a -12.2 b |
---|---|---|
PM3 | 0.0 a | |
PM6 | 0.0 a | |
MNDOd | 0.0 a -9.1 b |
|
composite | G1 | 0.0 a 7.1 b |
G2MP2 | 0.0 a 7.9 b |
|
G2 | 0.0 a 7.9 b |
|
G3 | 0.0 a 7.3 b |
|
G3B3 | 0.0 a 8.1 b |
|
G3MP2 | 0.0 a 6.8 b |
|
G4 | 0.0 a 7.7 b |
|
molecular mechanics | MM3 | -284.4 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 1.2 b |
0.0 a 12.3 b |
0.0 a 12.3 b |
0.0 a 0.5 b |
0.0 a -0.1 b |
0.0 a -0.6 b |
0.0 a 0.0 b |
0.0 a -0.2 b |
0.0 a -0.1 b |
0.0 a -0.8 b |
0.0 a -0.3 b |
0.0 a 0.6 b |
0.0 a -1.4 b |
0.0 a -0.7 b |
0.0 a -0.6 b |
0.0 a -0.8 b |
0.0 a -0.7 b |
0.0 a |
density functional | LSDA | 0.0 a 2.8 b |
0.0 a 9.3 b |
0.0 a 9.3 b |
0.0 a 4.5 b |
0.0 a 4.5 b |
0.0 a 4.2 b |
0.0 a 4.5 b |
0.0 a 4.9 b |
0.0 a 5.3 b |
0.0 a 5.1 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 |
||||
BLYP | 0.0 a 1.6 b |
0.0 a 11.3 b |
0.0 a 1.5 b |
b |
0.0 a 1.3 b |
b |
0.0 a 1.4 b |
0.0 a 1.7 b |
b |
0.0 a 1.0 b |
0.0 a 0.5 b |
0.0 a 1.0 b |
|||||||
B1B95 | 0.0 a 0.6 b |
0.0 a 6.9 b |
0.0 a 5.4 b |
0.0 a 2.0 b |
0.0 a -6.3 b |
0.0 a 1.4 b |
0.0 a 1.5 b |
0.0 a 1.9 b |
0.0 a 2.1 b |
0.0 a 1.6 b |
0.0 a 0.5 b |
0.0 a 1.4 b |
0.0 a 1.0 b |
0.0 a 1.4 b |
|||||
B3LYP | 0.0 a 1.9 b |
0.0 a 12.4 b |
0.0 a 12.4 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 1.3 b |
0.0 a 1.4 b |
0.0 a 1.4 b |
0.0 a 1.3 b |
0.0 a 1.3 b |
0.0 a 0.2 b |
0.0 a 1.0 b |
0.0 a 0.7 b |
0.0 a 0.8 b |
0.0 a 1.0 b |
||
B3LYPultrafine | 0.0 a 1.5 b |
0.0 a 0.9 b |
|||||||||||||||||
B3PW91 | 0.0 a 1.2 b |
0.0 a 12.6 b |
0.0 a 12.6 b |
0.0 a 1.3 b |
0.0 a 1.1 b |
0.0 a 0.7 b |
0.0 a 0.9 b |
0.0 a 1.2 b |
0.0 a 1.4 b |
0.0 a 0.8 b |
0.0 a 0.1 b |
0.0 a 0.7 b |
0.0 a | 0.0 a 0.7 b |
|||||
mPW1PW91 | 0.0 a 1.8 b |
0.0 a 13.8 b |
0.0 a 13.7 b |
0.0 a 1.8 b |
0.0 a 1.5 b |
0.0 a 1.2 b |
0.0 a 1.4 b |
0.0 a 1.6 b |
0.0 a 1.9 b |
0.0 a 1.2 b |
0.0 a 0.5 b |
0.0 a 1.1 b |
0.0 a 0.8 b |
0.0 a 1.1 b |
|||||
M06-2X | NC |
b |
|||||||||||||||||
PBEPBE | 0.0 a 2.1 b |
0.0 a 13.7 b |
0.0 a 5.9 b |
0.0 a 2.2 b |
b |
0.0 a 1.8 b |
0.0 a 1.8 b |
0.0 a 2.0 b |
0.0 a 2.4 b |
0.0 a 2.3 b |
0.0 a 1.0 b |
0.0 a 1.9 b |
0.0 a 1.3 b |
0.0 a 1.9 b |
|||||
PBEPBEultrafine | 0.0 a 2.1 b |
||||||||||||||||||
PBE1PBE | 0.0 a 1.8 b |
||||||||||||||||||
HSEh1PBE | b |
0.0 a 1.8 b |
0.0 a 1.8 b |
0.0 a 1.5 b |
|||||||||||||||
TPSSh | b |
0.0 a 1.5 b |
0.0 a 1.8 b |
0.0 a 1.5 b |
|||||||||||||||
wB97X-D | b |
0.0 a 3.8 b |
0.0 a 4.1 b |
0.0 a 4.2 b |
0.0 a 4.4 b |
0.0 a 4.1 b |
0.0 a 4.0 b |
0.0 a 3.9 b |
|||||||||||
B97D3 | 0.0 a 4.4 b |
0.0 a | 0.0 a 4.6 b |
0.0 a | |||||||||||||||
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 3.4 b |
0.0 a 15.7 b |
0.0 a 15.7 b |
0.0 a 6.1 b |
b |
0.0 a 7.6 b |
b |
0.0 a 8.4 b |
0.0 a 11.3 b |
b |
0.0 a 6.3 b |
|||||||
MP2=FULL | 0.0 a 8.0 b |
0.0 a 8.8 b |
0.0 a 8.8 b |
||||||||||||||||
MP3 | 0.0 a 3.8 b |
||||||||||||||||||
MP3=FULL | b |
b |
|||||||||||||||||
B2PLYP | b |
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 | 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 3.2 b |
0.0 a 3.1 b |
0.0 a 1.8 b |
0.0 a 2.0 b |
0.0 a 1.1 b |
0.0 a 1.1 b |
0.0 a -0.6 b |
||
density functional | B1B95 | 0.0 a 4.0 b |
0.0 a 4.4 b |
|||||||
B3LYP | 0.0 a 3.8 b |
0.0 a 4.2 b |
0.0 a 2.6 b |
0.0 a 2.9 b |
0.0 a 2.2 b |
0.0 a 2.1 b |
0.0 a 1.0 b |
|||
PBEPBE | 0.0 a 1.8 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 10.1 b |
0.0 a 10.8 b |
0.0 a 10.9 b |
0.0 a 11.3 b |
0.0 a 9.8 b |
0.0 a 10.0 b |
0.0 a 8.2 b |
cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 a 8.9 b |
0.0 a 7.4 b |
0.0 a 7.4 b |
|
MP2FC// B3LYP/6-31G* | 0.0 a 6.8 b |
||||
MP2FC// MP2FC/6-31G* | 0.0 a 11.3 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.