IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C5H6O
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C5H6O | 289667 | 2H-Pyran | ||
b | C5H6O | 534225 | 2-methylfuran | ||
c | C5H6O | 764409 | Pentadienal | ||
d | C5H6O | 930278 | 3-Methylfuran |
semi-empirical | PM3 | 200.5 b 197.5 d |
---|---|---|
PM6 | -74.7 b |
|
composite | G1 | NC NC NC NC |
G2MP2 | NC NC NC NC |
|
G2 | NC NC NC NC |
|
G3 | NC NC NC NC |
|
G3B3 | NC NC NC NC |
|
G4 | NC NC |
|
CBS-Q | NC 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC | NC NC NC NC |
NC NC |
NC | NC NC NC NC |
density functional | LSDA | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
|||
BLYP | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||||
B1B95 | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||||
B3LYP | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
||||
B3LYPultrafine | NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
B3PW91 | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
||||
mPW1PW91 | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
||||
M06-2X | NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
|||||
PBEPBE | NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
||||
PBEPBEultrafine | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
PBE1PBE | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
||||
HSEh1PBE | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
||||
TPSSh | NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
||||
wB97X-D | NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC | NC NC |
NC NC NC NC |
NC | ||
B97D3 | NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC | NC NC |
NC 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
|||
MP2=FULL | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC NC NC |
NC | NC NC |
NC NC |
|||
MP3 | NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC | |||||||||||||||
MP3=FULL | NC NC |
NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||||||
MP4 | NC NC |
NC NC NC |
NC NC |
NC |
NC |
NC |
||||||||||||||
MP4=FULL | NC |
NC |
NC |
NC |
||||||||||||||||
B2PLYP | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
B2PLYP=FULL | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC | ||||
Configuration interaction | CID | NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC |
NC | NC NC |
||||||||||||
CISD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC NC |
|||||||
QCISD(T) | NC NC NC |
NC |
NC |
NC NC |
NC |
|||||||||||||||
QCISD(T)=FULL | NC |
NC |
NC |
NC |
||||||||||||||||
Coupled Cluster | CCD | NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC |
NC NC NC |
NC NC |
NC NC NC NC |
NC |
NC NC NC |
||||||
CCSD | NC NC NC NC |
NC | NC NC |
NC NC NC NC |
NC |
NC NC |
||||||||||||||
CCSD=FULL | NC NC |
NC | NC NC |
NC NC |
NC | |||||||||||||||
CCSD(T) | NC |
NC |
NC |
NC NC |
NC |
NC |
NC |
|||||||||||||
CCSD(T)=FULL | NC NC NC |
NC |
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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC |
NC NC NC NC |
||
density functional | B3LYP | NC NC NC NC |
NC NC NC NC |
NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
NC NC NC NC |
||
PBEPBE | NC NC NC NC |
|||||||||
wB97X-D | NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
NC NC |
||||
Moller Plesset perturbation | MP2 | NC NC NC |
NC NC NC NC |
NC NC |
NC NC NC 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.