IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C3H7Cl
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | CH3CHClCH3 | 75296 | Propane, 2-chloro- | 0.0 | |
b | CH2ClCH2CH3 | 540545 | Propane, 1-chloro- | 12.9 |
semi-empirical | PM3 | -357.7 b |
---|---|---|
composite | G1 | 0.0 a 283.8 b |
G2MP2 | 0.0 a 284.2 b |
|
G2 | 0.0 a 246.0 b |
|
G3 | 0.0 a 245.4 b |
|
G3B3 | 0.0 a 228.9 b |
|
G3MP2 | 0.0 a 283.5 b |
|
G4 | 0.0 a 226.6 b |
|
CBS-Q | 0.0 a -21.8 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 306.2 b |
0.0 a 282.6 b |
0.0 a 279.9 b |
0.0 a 282.4 b |
0.0 a | 0.0 a 276.9 b |
0.0 a 276.7 b |
0.0 a 276.8 b |
0.0 a 275.5 b |
0.0 a 274.9 b |
0.0 a | 0.0 a 9.4 b |
0.0 a 275.3 b |
0.0 a 274.4 b |
0.0 a 274.6 b |
0.0 a 275.1 b |
0.0 a 274.6 b |
0.0 a 274.6 b |
0.0 a | 0.0 a 274.5 b |
density functional | LSDA | NC |
NC |
NC |
NC |
0.0 a 258.3 b |
0.0 a 257.2 b |
0.0 a 257.4 b |
0.0 a 257.8 b |
0.0 a 256.9 b |
0.0 a 255.5 b |
0.0 a 254.2 b |
0.0 a 254.8 b |
0.0 a 254.5 b |
0.0 a | ||||||
BLYP | 0.0 a 273.5 b |
0.0 a 260.2 b |
0.0 a 257.8 b |
0.0 a 259.3 b |
0.0 a 255.2 b |
0.0 a 254.5 b |
0.0 a 254.4 b |
0.0 a 254.5 b |
0.0 a 253.8 b |
0.0 a 253.2 b |
0.0 a | 0.0 a | 0.0 a 251.6 b |
0.0 a 252.9 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
B1B95 | 0.0 a 284.8 b |
0.0 a | 0.0 a 267.1 b |
0.0 a 268.5 b |
0.0 a 263.9 b |
0.0 a 238.6 b |
0.0 a 262.9 b |
0.0 a 263.2 b |
0.0 a 262.3 b |
0.0 a 261.1 b |
0.0 a | 0.0 a | 0.0 a 260.5 b |
0.0 a 260.9 b |
0.0 a 260.7 b |
0.0 a 260.9 b |
0.0 a | 0.0 a | |||
B3LYP | 0.0 a 282.1 b |
0.0 a 267.6 b |
0.0 a 265.0 b |
0.0 a 266.5 b |
0.0 a 262.4 b |
0.0 a 261.4 b |
0.0 a 261.4 b |
0.0 a 261.4 b |
0.0 a 260.6 b |
0.0 a 260.0 b |
0.0 a 11.0 b |
0.0 a 258.8 b |
0.0 a 259.6 b |
b |
0.0 a 259.0 b |
0.0 a 259.6 b |
b |
0.0 a | 0.0 a | ||
B3LYPultrafine | 0.0 a | 0.0 a 262.4 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 10.5 b |
0.0 a | 0.0 a | |||||||
B3PW91 | 0.0 a 283.9 b |
0.0 a 268.7 b |
0.0 a 265.7 b |
0.0 a 267.6 b |
0.0 a 262.9 b |
0.0 a 261.9 b |
0.0 a 261.9 b |
0.0 a 261.9 b |
0.0 a 261.1 b |
0.0 a 260.1 b |
0.0 a | 0.0 a | 0.0 a 259.7 b |
0.0 a 259.6 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
mPW1PW91 | 0.0 a 286.0 b |
0.0 a 270.5 b |
0.0 a 267.6 b |
0.0 a 269.4 b |
0.0 a 264.7 b |
0.0 a 263.7 b |
0.0 a 263.6 b |
0.0 a 263.5 b |
0.0 a 262.7 b |
0.0 a 261.8 b |
0.0 a | 0.0 a | 0.0 a 261.5 b |
0.0 a 261.2 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
M06-2X | 0.0 a | 0.0 a | 0.0 a 267.0 b |
0.0 a | 0.0 a 13.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
PBEPBE | 0.0 a 276.5 b |
0.0 a 262.0 b |
0.0 a 259.3 b |
0.0 a 261.2 b |
0.0 a 256.5 b |
0.0 a 255.6 b |
0.0 a 255.6 b |
0.0 a 255.7 b |
0.0 a 254.9 b |
0.0 a 253.9 b |
0.0 a | 0.0 a | 0.0 a 253.0 b |
0.0 a 253.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
PBEPBEultrafine | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||
PBE1PBE | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 11.0 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
HSEh1PBE | 0.0 a | 0.0 a 18.0 b |
0.0 a | 0.0 a | 0.0 a 11.1 b |
0.0 a | 0.0 a 11.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 11.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
TPSSh | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 262.3 b |
0.0 a | 0.0 a 261.3 b |
0.0 a | 0.0 a | 0.0 a 259.3 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 258.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |
wB97X-D | 0.0 a | 0.0 a | 0.0 a 267.9 b |
0.0 a | 0.0 a 264.7 b |
0.0 a | 0.0 a 263.6 b |
0.0 a | 0.0 a 262.7 b |
0.0 a | 0.0 a | 0.0 a 262.7 b |
0.0 a 299.0 b |
0.0 a 261.6 b |
0.0 a | 0.0 a | 0.0 a 261.7 b |
0.0 a | 0.0 a | ||
B97D3 | 0.0 a | 0.0 a 263.5 b |
0.0 a | 0.0 a | 0.0 a 258.3 b |
0.0 a | 0.0 a 257.5 b |
0.0 a | 0.0 a 256.8 b |
0.0 a | 0.0 a 255.8 b |
0.0 a 256.6 b |
0.0 a | 0.0 a 255.5 b |
0.0 a | 0.0 a | 0.0 a 255.6 b |
0.0 a | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 289.6 b |
0.0 a 273.3 b |
0.0 a 272.6 b |
0.0 a 271.8 b |
0.0 a 272.9 b |
0.0 a 273.4 b |
0.0 a 15.8 b |
0.0 a 271.4 b |
0.0 a 269.8 b |
0.0 a 269.4 b |
0.0 a | 0.0 a 15.8 b |
0.0 a 267.0 b |
0.0 a | 0.0 a | 0.0 a 266.8 b |
0.0 a 15.4 b |
0.0 a | 0.0 a | |
MP2=FULL | 0.0 a 289.7 b |
0.0 a 273.4 b |
0.0 a 272.8 b |
0.0 a 271.9 b |
0.0 a 273.3 b |
0.0 a 274.0 b |
0.0 a 273.9 b |
0.0 a 271.9 b |
0.0 a 270.3 b |
0.0 a 271.7 b |
0.0 a | 0.0 a | 0.0 a 267.6 b |
0.0 a 268.6 b |
0.0 a | 0.0 a 267.5 b |
0.0 a | 0.0 a | 0.0 a | ||
MP3 | 0.0 a 270.8 b |
0.0 a | |||||||||||||||||||
MP3=FULL | 0.0 a 271.2 b |
||||||||||||||||||||
MP4 | 0.0 a 268.1 b |
0.0 a 268.5 b |
0.0 a 266.4 b |
0.0 a | 0.0 a | 0.0 a | |||||||||||||||
MP4=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
B2PLYP | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 11.8 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a 263.1 b |
0.0 a | 0.0 a | 0.0 a | ||||
B2PLYP=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||
Configuration interaction | CID | 0.0 a 274.5 b |
0.0 a 273.8 b |
0.0 a 273.3 b |
0.0 a 274.8 b |
0.0 a 273.5 b |
|||||||||||||||
CISD | 0.0 a 274.1 b |
0.0 a 273.3 b |
0.0 a 273.0 b |
0.0 a 274.6 b |
0.0 a 273.3 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 267.5 b |
0.0 a 266.4 b |
0.0 a 266.6 b |
0.0 a 268.3 b |
0.0 a 270.1 b |
0.0 a 270.2 b |
0.0 a 267.1 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 263.9 b |
0.0 a | 0.0 a | |||||||
QCISD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||||
Coupled Cluster | CCD | 0.0 a 268.6 b |
0.0 a 267.5 b |
0.0 a 267.3 b |
0.0 a 269.1 b |
0.0 a 271.0 b |
0.0 a 270.9 b |
0.0 a 267.7 b |
0.0 a | 0.0 a | 0.0 a | 0.0 a 264.5 b |
0.0 a | 0.0 a | 0.0 a | ||||||
CCSD | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
CCSD=FULL | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | ||||||||||||||||
CCSD(T) | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||||||||||||||||
CCSD(T)=FULL | 0.0 a | 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 | 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 279.7 b |
0.0 a 277.4 b |
0.0 a 278.1 b |
0.0 a 276.7 b |
0.0 a 281.4 b |
0.0 a 281.2 b |
0.0 a 274.5 b |
||
density functional | BLYP | 0.0 a | ||||||||
B1B95 | 0.0 a | |||||||||
B3LYP | 0.0 a 261.8 b |
0.0 a 259.3 b |
0.0 a 261.4 b |
0.0 a 259.5 b |
0.0 a 264.7 b |
0.0 a 264.5 b |
0.0 a 259.6 b |
|||
B3LYPultrafine | 0.0 a | |||||||||
B3PW91 | 0.0 a | |||||||||
mPW1PW91 | 0.0 a | |||||||||
M06-2X | 0.0 a | |||||||||
PBEPBE | 0.0 a 253.4 b |
|||||||||
PBEPBEultrafine | 0.0 a | |||||||||
PBE1PBE | 0.0 a | |||||||||
HSEh1PBE | 0.0 a | |||||||||
TPSSh | 0.0 a | |||||||||
wB97X-D | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | 0.0 a | |||
B97D3 | 0.0 a | |||||||||
Moller Plesset perturbation | MP2 | 0.0 a 266.3 b |
0.0 a 269.9 b |
0.0 a 265.0 b |
0.0 a 270.5 b |
0.0 a 267.7 b |
0.0 a 267.6 b |
0.0 a 266.8 b |
||
MP2=FULL | 0.0 a | |||||||||
B2PLYP | 0.0 a | |||||||||
B2PLYP=FULL | 0.0 a |
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.