IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C3H5
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHCH | 6067681 | 1-propenyl radical | ||
b | C3H5 | 1981802 | Allyl radical | 0.0 |
semi-empirical | PM3 | 245.0 a 0.0 b |
---|---|---|
PM6 | 38.4 a | |
composite | G1 | a |
G2MP2 | a | |
G2 | 126.4 a 0.0 b |
|
G3 | 127.0 a 0.0 b |
|
G3B3 | 121.6 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 95.8 a 0.0 b |
|
CBS-Q | 130.3 a 0.0 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-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 93.4 a 0.0 b |
101.3 a 0.0 b |
101.3 a 0.0 b |
107.9 a 0.0 b |
103.9 a 0.0 b |
104.4 a 0.0 b |
106.0 a 0.0 b |
102.9 a 0.0 b |
104.2 a 0.0 b |
103.8 a 0.0 b |
0.0 b |
105.1 a 0.0 b |
103.9 a 0.0 b |
105.1 a 0.0 b |
105.1 a 0.0 b |
104.2 a 0.0 b |
105.0 a 0.0 b |
105.2 a 0.0 b |
-75.6 a 0.0 b |
ROHF | 0.0 b |
-143.6 a 0.0 b |
-143.6 a 0.0 b |
-139.0 a 0.0 b |
-139.7 a 0.0 b |
-138.1 a 0.0 b |
-136.0 a 0.0 b |
-137.4 a 0.0 b |
-135.1 a 0.0 b |
0.0 b |
0.0 b |
-133.8 a 0.0 b |
-135.7 a 0.0 b |
-133.3 a 0.0 b |
105.1 a 0.0 b |
-134.0 a 0.0 b |
-132.9 a 0.0 b |
105.2 a 0.0 b |
||
density functional | LSDA | -73.0 a 0.0 b |
102.8 a 0.0 b |
102.8 a 0.0 b |
-62.9 a 0.0 b |
-64.9 a 0.0 b |
105.5 a 0.0 b |
104.2 a 0.0 b |
-66.9 a 0.0 b |
103.3 a 0.0 b |
104.5 a 0.0 b |
0.0 b |
-66.0 a 0.0 b |
104.7 a 0.0 b |
103.8 a 0.0 b |
104.4 a 0.0 b |
-65.4 a 0.0 b |
|||
BLYP | 104.3 a 0.0 b |
100.8 a 0.0 b |
100.8 a 0.0 b |
107.9 a 0.0 b |
-65.3 a 0.0 b |
104.5 a 0.0 b |
103.8 a 0.0 b |
101.5 a 0.0 b |
102.6 a 0.0 b |
103.8 a 0.0 b |
0.0 b |
-65.9 a 0.0 b |
104.0 a 0.0 b |
103.4 a 0.0 b |
0.0 b |
0.0 b |
||||
B1B95 | 101.5 a 0.0 b |
99.9 a 0.0 b |
99.9 a 0.0 b |
106.8 a 0.0 b |
102.1 a 0.0 b |
102.1 a 0.0 b |
102.4 a 0.0 b |
100.0 a 0.0 b |
101.2 a 0.0 b |
101.5 a 0.0 b |
0.0 b |
-72.8 a 0.0 b |
101.8 a 0.0 b |
101.7 a 0.0 b |
102.1 a 0.0 b |
-72.4 a 0.0 b |
||||
B3LYP | 103.3 a 0.0 b |
101.8 a 0.0 b |
101.8 a 0.0 b |
108.9 a 0.0 b |
104.9 a 0.0 b |
105.1 a 0.0 b |
105.0 a 0.0 b |
102.5 a 0.0 b |
103.7 a 0.0 b |
104.4 a 0.0 b |
0.0 b |
104.5 a 0.0 b |
104.6 a 0.0 b |
104.6 a 0.0 b |
104.5 a 0.0 b |
105.1 a 0.0 b |
104.6 a 0.0 b |
104.6 a 0.0 b |
||
B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
104.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-68.0 a 0.0 b |
-68.6 a 0.0 b |
-68.1 a 0.0 b |
104.6 a 0.0 b |
||||
B3PW91 | 102.6 a 0.0 b |
99.9 a 0.0 b |
99.8 a 0.0 b |
106.8 a 0.0 b |
102.8 a 0.0 b |
102.9 a 0.0 b |
102.9 a 0.0 b |
100.7 a 0.0 b |
101.8 a 0.0 b |
102.2 a 0.0 b |
0.0 b |
-71.1 a 0.0 b |
102.4 a 0.0 b |
102.3 a 0.0 b |
0.0 b |
0.0 b |
||||
mPW1PW91 | 102.7 a 0.0 b |
100.1 a 0.0 b |
100.1 a 0.0 b |
107.2 a 0.0 b |
103.1 a 0.0 b |
103.2 a 0.0 b |
103.2 a 0.0 b |
100.9 a 0.0 b |
102.0 a 0.0 b |
102.5 a 0.0 b |
0.0 b |
-71.7 a 0.0 b |
102.6 a 0.0 b |
102.5 a 0.0 b |
102.8 a 0.0 b |
-71.5 a 0.0 b |
||||
M06-2X | -98.7 a 0.0 b |
-87.0 a 0.0 b |
-87.0 a 0.0 b |
-79.0 a 0.0 b |
93.4 a 0.0 b |
-80.8 a 0.0 b |
-79.5 a 0.0 b |
-82.4 a 0.0 b |
-80.5 a 0.0 b |
-80.9 a 0.0 b |
-80.6 a 0.0 b |
-79.5 a 0.0 b |
-79.4 a 0.0 b |
-78.6 a 0.0 b |
-79.5 a 0.0 b |
|||||
PBEPBE | 104.4 a 0.0 b |
98.9 a 0.0 b |
-72.0 a 0.0 b |
-65.8 a 0.0 b |
102.2 a 0.0 b |
102.2 a 0.0 b |
101.5 a 0.0 b |
99.5 a 0.0 b |
100.5 a 0.0 b |
101.6 a 0.0 b |
0.0 b |
-68.1 a 0.0 b |
101.6 a 0.0 b |
101.1 a 0.0 b |
-67.6 a 0.0 b |
-67.9 a 0.0 b |
||||
PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
102.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-67.0 a 0.0 b |
-67.8 a 0.0 b |
-67.6 a 0.0 b |
-67.9 a 0.0 b |
||||
PBE1PBE | -84.7 a 0.0 b |
-76.2 a 0.0 b |
-76.2 a 0.0 b |
-69.8 a 0.0 b |
102.9 a 0.0 b |
-71.8 a 0.0 b |
-71.5 a 0.0 b |
-73.1 a 0.0 b |
-71.8 a 0.0 b |
-71.7 a 0.0 b |
0.0 b |
-71.5 a 0.0 b |
-71.2 a 0.0 b |
-71.3 a 0.0 b |
-71.3 a 0.0 b |
-71.3 a 0.0 b |
||||
HSEh1PBE | -84.5 a 0.0 b |
-75.9 a 0.0 b |
-75.9 a 0.0 b |
-69.6 a 0.0 b |
-71.9 a 0.0 b |
-71.4 a 0.0 b |
-72.8 a 0.0 b |
-71.4 a 0.0 b |
-71.4 a 0.0 b |
0.0 b |
-71.2 a 0.0 b |
-70.9 a 0.0 b |
-70.9 a 0.0 b |
-71.0 a 0.0 b |
-71.0 a 0.0 b |
|||||
TPSSh | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
NC | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||
wB97X-D | -76.4 a 0.0 b |
-72.6 a 0.0 b |
-71.6 a 0.0 b |
-71.7 a 0.0 b |
-72.0 a 0.0 b |
-71.6 a 0.0 b |
-71.2 a 0.0 b |
-71.5 a 0.0 b |
||||||||||||
B97D3 | -69.4 a 0.0 b |
-65.4 a 0.0 b |
-64.9 a 0.0 b |
-65.5 a 0.0 b |
-64.5 a 0.0 b |
-65.2 a 0.0 b |
-64.6 a 0.0 b |
-64.8 a 0.0 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-pVTZ | ||
Moller Plesset perturbation | MP2 | 91.6 a 0.0 b |
94.5 a 0.0 b |
94.5 a 0.0 b |
102.2 a 0.0 b |
99.0 a 0.0 b |
99.3 a 0.0 b |
100.5 a 0.0 b |
96.2 a 0.0 b |
96.1 a 0.0 b |
97.9 a 0.0 b |
0.0 b |
97.9 a 0.0 b |
98.4 a 0.0 b |
98.5 a 0.0 b |
98.7 a 0.0 b |
98.6 a 0.0 b |
-78.4 a 0.0 b |
98.7 a 0.0 b |
|
MP2=FULL | 91.6 a 0.0 b |
94.6 a 0.0 b |
-82.9 a 0.0 b |
-74.6 a 0.0 b |
99.1 a 0.0 b |
99.4 a 0.0 b |
100.6 a 0.0 b |
96.4 a 0.0 b |
96.3 a 0.0 b |
-82.1 a 0.0 b |
0.0 b |
-76.9 a 0.0 b |
98.5 a 0.0 b |
-78.6 a 0.0 b |
98.9 a 0.0 b |
-77.9 a 0.0 b |
-79.4 a 0.0 b |
98.9 a 0.0 b |
||
ROMP2 | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||||
MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
100.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP3=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
MP4 | 0.0 b |
-80.6 a 0.0 b |
0.0 b |
0.0 b |
99.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-76.1 a 0.0 b |
0.0 b |
0.0 b |
-73.8 a 0.0 b |
-75.4 a 0.0 b |
0.0 b |
101.5 a 0.0 b |
-74.3 a 0.0 b |
||||
MP4=FULL | 0.0 b |
-80.5 a 0.0 b |
0.0 b |
0.0 b |
-75.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-76.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-75.6 a 0.0 b |
-74.1 a 0.0 b |
0.0 b |
|||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
Configuration interaction | CID | 0.0 b |
-80.5 a 0.0 b |
-80.5 a 0.0 b |
-72.6 a 0.0 b |
102.7 a 0.0 b |
0.0 b |
0.0 b |
-76.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CISD | 0.0 b |
-80.3 a 0.0 b |
-80.3 a 0.0 b |
-72.7 a 0.0 b |
102.8 a 0.0 b |
0.0 b |
-76.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 b |
89.9 a 0.0 b |
-82.9 a 0.0 b |
-76.0 a 0.0 b |
97.1 a 0.0 b |
-78.2 a 0.0 b |
99.5 a 0.0 b |
95.1 a 0.0 b |
-77.3 a 0.0 b |
-77.1 a 0.0 b |
0.0 b |
-74.6 a 0.0 b |
97.1 a 0.0 b |
-75.0 a 0.0 b |
-75.7 a 0.0 b |
a | |||
QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
96.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-74.6 a 0.0 b |
-76.6 a 0.0 b |
-74.1 a 0.0 b |
-75.8 a 0.0 b |
a | ||||
QCISD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||
QCISD(TQ)=FULL | 0.0 b |
0.0 b |
||||||||||||||||||
Coupled Cluster | CCD | 0.0 b |
-80.2 a 0.0 b |
-80.2 a 0.0 b |
-71.9 a 0.0 b |
100.5 a 0.0 b |
-76.8 a 0.0 b |
-75.1 a 0.0 b |
-76.2 a 0.0 b |
-76.4 a 0.0 b |
-76.5 a 0.0 b |
0.0 b |
-74.0 a 0.0 b |
-74.9 a 0.0 b |
-74.8 a 0.0 b |
-74.5 a 0.0 b |
-74.8 a 0.0 b |
|||
CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
96.4 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-75.3 a 0.0 b |
-77.1 a 0.0 b |
-75.7 a 0.0 b |
-76.4 a 0.0 b |
|||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-78.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-75.4 a 0.0 b |
-77.2 a 0.0 b |
-75.5 a 0.0 b |
-76.6 a 0.0 b |
a | ||||
CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
95.8 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-74.6 a 0.0 b |
-76.8 a 0.0 b |
-74.5 a 0.0 b |
0.0 b |
-75.9 a 0.0 b |
||||
CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
-77.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-74.6 a 0.0 b |
-76.8 a 0.0 b |
-75.4 a 0.0 b |
-76.2 a 0.0 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-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 107.0 a 0.0 b |
103.1 a 0.0 b |
103.5 a 0.0 b |
100.4 a 0.0 b |
107.1 a 0.0 b |
106.8 a 0.0 b |
-75.6 a 0.0 b |
||
ROHF | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
BLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B1B95 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||
B3LYP | 109.6 a 0.0 b |
105.4 a 0.0 b |
105.7 a 0.0 b |
101.2 a 0.0 b |
108.6 a 0.0 b |
108.7 a 0.0 b |
-68.7 a 0.0 b |
|||
B3LYPultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B3PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
mPW1PW91 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
M06-2X | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
PBEPBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
-67.9 a 0.0 b |
|||
PBEPBEultrafine | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
PBE1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
HSEh1PBE | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Moller Plesset perturbation | MP2 | 104.2 a 0.0 b |
101.3 a 0.0 b |
100.5 a 0.0 b |
95.7 a 0.0 b |
102.1 a 0.0 b |
101.9 a 0.0 b |
-78.5 a 0.0 b |
||
MP2=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP3 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP4 | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
MP4=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
B2PLYP | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Configuration interaction | CID | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Quadratic configuration interaction | QCISD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
QCISD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
Coupled Cluster | CCD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
CCSD | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD(T) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||
CCSD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 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.