IV.A.4. (XIV.F.) |
Relative enthalpies of isomers - Comparison of 298.15K enthalpies (kJ mol-1)
Isomers of C3H8O2
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | C3H8O2 | 57556 | Propylene glycol | 0.0 | |
b | C3H8O2 | 504632 | 1,3-Propanediol | 37.8 | |
c | C3H8O2 | 109875 | Methane, dimethoxy- | 81.6 | |
d | C3H8O2 | 3031752 | Hydroperoxide, 1-methylethyl | 232.7 |
semi-empirical | AM1 | 0.0 a 391.1 c 313.7 d |
---|---|---|
PM3 | 0.0 a 8.4 b 70.5 c 242.8 d |
|
PM6 | -324.3 c |
|
MNDOd | 0.0 a 287.9 d |
|
composite | G1 | NC NC |
G2MP2 | NC NC |
|
G2 | NC NC |
|
G3 | 0.0 a 343.8 b 421.8 c 225.1 d |
|
G3B3 | 0.0 a 18.2 b 350.7 c 224.6 d |
|
G3MP2 | 0.0 a 343.7 b 423.1 c 225.6 d |
|
G4 | 0.0 a 18.1 b 50.7 c 222.8 d |
|
CBS-Q | 0.0 a 340.7 b 97.0 c 231.8 d |
|
molecular mechanics | MM3 | 0.0 a 214.7 d |
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 3.8 b 339.1 c 63.1 d |
0.0 a 5.7 b 383.9 c 179.0 d |
0.0 a 5.7 b 383.8 c 179.0 d |
0.0 a 10.4 b 426.3 c 219.8 d |
0.0 a 337.5 b 376.8 c 230.3 d |
0.0 a 13.6 b 399.1 c 243.5 d |
0.0 a 13.6 b 404.9 c 252.6 d |
0.0 a 11.9 b 374.9 c 232.7 d |
0.0 a 13.0 b 401.4 c 248.3 d |
0.0 a 13.7 b 389.0 c 243.1 d |
0.0 a 21.8 b 56.2 c 254.2 d |
0.0 a 16.0 b 83.3 c 249.9 d |
0.0 a 12.2 b 397.1 c 242.1 d |
0.0 a 14.3 b 393.0 c 247.7 d |
0.0 a 14.8 b 220.3 c 254.7 d |
0.0 a 14.5 b 393.8 c 251.3 d |
0.0 a 14.3 b 393.0 c 247.7 d |
0.0 a 335.3 b 393.7 c 251.2 d |
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 |
||||
BLYP | 0.0 a 3.5 b -23.8 c 48.9 d |
0.0 a 9.6 b 333.0 c 132.0 d |
0.0 a 9.6 b 44.5 c 132.0 d |
0.0 a 12.3 b 69.7 c 154.8 d |
0.0 a 306.3 b 332.0 c 176.0 d |
0.0 a 14.9 b 62.8 c 186.5 d |
0.0 a 14.0 b 79.3 c 198.5 d |
0.0 a 13.4 b 52.5 c 182.3 d |
0.0 a 14.2 b 51.7 c 194.8 d |
0.0 a 13.2 b 35.8 c 189.7 d |
0.0 a 13.5 b 68.2 c 189.2 d |
b c |
0.0 a 66.7 c 203.7 d |
b c |
|||||
B1B95 | 0.0 a 3.2 b -12.0 c 59.5 d |
0.0 a 9.9 b 67.2 c 157.5 d |
0.0 a 9.9 b 67.2 c 157.5 d |
0.0 a 11.9 b 96.2 c 186.4 d |
0.0 a 7.2 b 361.0 c 205.1 d |
0.0 a 15.6 b 80.3 c 214.4 d |
0.0 a 14.6 b 92.3 c 224.6 d |
0.0 a 13.8 b 37.5 c 209.1 d |
0.0 a 14.9 b 91.8 c 223.1 d |
0.0 a 74.9 c 216.3 d |
0.0 a 13.9 b 83.2 c 216.3 d |
0.0 a 6.4 b 86.0 c 224.1 d |
0.0 a 99.6 c 231.0 d |
0.0 a 6.4 b 86.0 c 224.1 d |
|||||
B3LYP | 0.0 a 1.0 b 298.4 c 52.9 d |
0.0 a 7.7 b 352.7 c 147.9 d |
0.0 a 7.7 b 352.7 c 147.8 d |
0.0 a 11.0 b 381.9 c 176.4 d |
0.0 a 13.9 b 349.2 c 194.5 d |
0.0 a 14.4 b 369.8 c 205.7 d |
0.0 a 13.7 b 382.7 c 217.5 d |
0.0 a 12.5 b 355.7 c 200.8 d |
0.0 a 13.6 b 381.1 c 214.2 d |
0.0 a 13.2 b 44.2 c 208.0 d |
0.0 a 60.6 c 222.7 d |
0.0 a 14.1 b 87.4 c 217.6 d |
0.0 a 12.8 b 51.3 c 207.5 d |
0.0 a 14.1 b 58.0 c 215.0 d |
0.0 a 12.8 b 220.9 d |
0.0 a 14.2 b 378.7 c 220.1 d |
0.0 a 14.1 b 58.0 c 215.0 d |
||
B3LYPultrafine | 0.0 a 349.1 c 194.5 d |
NC |
0.0 a 14.2 b 62.9 c 220.1 d |
||||||||||||||||
B3PW91 | 0.0 a 2.3 b -12.0 c 56.1 d |
0.0 a 8.3 b 367.6 c 155.2 d |
0.0 a 8.3 b 367.6 c 155.2 d |
0.0 a 11.4 b 394.7 c 183.6 d |
0.0 a 359.7 c 199.9 d |
0.0 a 14.8 b 380.7 c 211.3 d |
0.0 a 14.0 b 391.3 c 221.8 d |
0.0 a 12.9 b 363.8 c 206.7 d |
0.0 a 14.0 b 67.8 c 220.7 d |
0.0 a 13.9 b 54.8 c 213.1 d |
0.0 a 13.6 b 380.3 c 213.5 d |
0.0 a 14.5 b 383.7 c 219.7 d |
0.0 a 78.2 c 225.2 d |
0.0 a 14.5 b 383.7 c 219.7 d |
|||||
mPW1PW91 | 0.0 a 1.6 b -9.5 c 57.7 d |
0.0 a 2.6 b 32.6 c 159.0 d |
0.0 a 7.8 b 72.5 c 158.9 d |
0.0 a 11.1 b 62.7 c 188.0 d |
0.0 a 359.5 c 203.4 d |
0.0 a 9.8 b 59.7 c 215.0 d |
0.0 a 9.3 b 72.3 c 225.5 d |
0.0 a 8.0 b 41.3 c 210.0 d |
0.0 a 14.0 b 69.6 c 224.3 d |
0.0 a 13.9 b 56.9 c 216.6 d |
0.0 a 8.6 b 62.1 c 217.2 d |
0.0 a 14.5 b 223.0 d |
0.0 a 80.2 c 228.7 d |
0.0 a 14.5 b 223.0 d |
|||||
M06-2X | 0.0 a 310.3 b 369.5 c 169.5 d |
0.0 a 14.3 b 57.2 c 210.3 d |
|||||||||||||||||
PBEPBE | 0.0 a 3.9 b -10.8 c 57.6 d |
0.0 a 10.2 b 63.4 c 144.1 d |
0.0 a 10.1 b 144.1 d |
0.0 a 12.6 b 166.2 d |
0.0 a 347.4 c 185.2 d |
0.0 a 15.6 b 53.0 c 196.2 d |
0.0 a 14.6 b 68.6 c 207.0 d |
0.0 a 14.0 b 38.0 c 192.2 d |
0.0 a 15.0 b 65.0 c 205.6 d |
0.0 a 14.3 b 50.7 c 198.6 d |
0.0 a 14.8 b 56.9 c 199.6 d |
0.0 a 15.1 b 64.6 c 205.1 d |
0.0 a 211.4 d |
NC |
0.0 a 15.1 b 64.6 c 205.1 d |
||||
PBEPBEultrafine | 0.0 a 15.3 b 347.3 c 185.2 d |
||||||||||||||||||
PBE1PBE | 0.0 a 13.0 b 61.3 c 202.1 d |
||||||||||||||||||
HSEh1PBE | 0.0 a 5.1 b 70.3 c 156.3 d |
0.0 a 12.9 b 60.8 c 201.7 d |
0.0 a 15.1 b 97.7 c 226.4 d |
0.0 a 14.4 b 89.6 c 222.4 d |
|||||||||||||||
TPSSh | 0.0 a 314.8 b 340.2 c 183.6 d |
0.0 a 312.9 b 370.5 c 205.3 d |
0.0 a 13.5 b 352.1 c 196.7 d |
0.0 a 312.0 b 361.6 c 203.6 d |
|||||||||||||||
wB97X-D | 0.0 a 312.6 b 378.1 c 159.6 d |
0.0 a 319.9 b 367.5 c 204.8 d |
0.0 a 318.9 b 399.6 c 228.1 d |
0.0 a 318.1 b 397.2 c 225.1 d |
0.0 a 317.6 b 398.4 c 226.7 d |
0.0 a 318.9 b 399.6 c 228.1 d |
0.0 a 317.8 b 224.3 d |
0.0 a 318.0 b 228.7 d |
|||||||||||
B97D3 | 0.0 a 302.8 b 354.3 c 144.5 d |
0.0 a 310.2 b 348.7 c 188.8 d |
0.0 a 308.4 b 381.5 c 210.6 d |
0.0 a 308.6 b 380.0 c 208.9 d |
0.0 a 308.2 b 375.7 c 216.2 d |
0.0 a 307.8 b 382.5 c 210.7 d |
0.0 a 307.8 b 373.9 c 208.7 d |
b c d |
|||||||||||
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 4.5 b 312.0 c 50.9 d |
0.0 a 9.5 b 372.4 c 149.5 d |
0.0 a 9.5 b 372.4 c 149.5 d |
0.0 a 14.0 b 411.9 c 181.0 d |
0.0 a 16.3 b 384.6 c 212.2 d |
0.0 a 16.2 b 402.6 c 222.3 d |
c |
0.0 a 15.9 b 384.1 c 217.1 d |
0.0 a 2.1 b 71.2 c 223.9 d |
0.0 a 16.1 b 66.4 c 230.5 d |
0.0 a 16.9 b 106.4 c 235.8 d |
0.0 a 14.0 b 403.5 c 226.1 d |
NC NC |
NC |
NC |
|||
MP2=FULL | NC |
NC |
NC |
NC |
0.0 a 16.4 b 384.6 c 212.9 d |
0.0 a 16.3 b 65.7 c 222.8 d |
0.0 a 16.0 b 412.8 c 234.6 d |
b c d |
0.0 a 2.1 b 72.1 c 224.7 d |
NC |
NC |
NC |
NC |
||||||
MP3 | 0.0 a 2076.6 b 51.0 c 212.4 d |
0.0 a | |||||||||||||||||
MP3=FULL | 0.0 a 324.7 b 385.8 c 213.1 d |
0.0 a 326.0 b 410.5 c 232.8 d |
|||||||||||||||||
B2PLYP | 0.0 a 14.0 b 58.2 c 199.7 d |
0.0 a 14.9 b 386.9 c 221.7 d |
|||||||||||||||||
Configuration interaction | CID | NC |
NC |
NC |
0.0 a 14.9 b 69.5 c 223.1 d |
NC |
|||||||||||||
CISD | NC |
NC |
NC |
0.0 a 15.1 b 68.5 c 221.8 d |
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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC |
0.0 a 8.9 b 64.7 c 143.1 d |
NC |
NC |
b c |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
Coupled Cluster | CCD | NC |
NC |
NC |
NC |
0.0 a 15.3 b 381.5 c 211.4 d |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||
CCSD(T) | 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 | 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 14.1 b 77.3 c 223.3 d |
0.0 a 11.5 b 31.0 c 233.2 d |
0.0 a 9.8 b 77.4 c 219.7 d |
0.0 a 13.0 b 39.4 c 235.3 d |
0.0 a 9.7 b 78.9 c 220.3 d |
0.0 a 9.7 b 79.4 c 220.3 d |
0.0 a 335.6 b 395.0 c 250.9 d |
||
density functional | B1B95 | 0.0 a 100.7 c 194.1 d |
0.0 a 26.2 b 213.9 d |
|||||||
B3LYP | 0.0 a 7.5 b 53.7 c 176.9 d |
0.0 a 0.5 b 19.1 c 186.8 d |
0.0 a 9.4 b 58.2 c 178.4 d |
0.0 a 13.4 b 37.8 c 199.6 d |
0.0 a 12.9 b 64.4 c 185.8 d |
0.0 a 11.4 b 62.5 c 184.2 d |
0.0 a 313.8 b 379.1 c 219.3 d |
|||
PBEPBE | 0.0 a 306.1 b 377.2 c 209.0 d |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 8.0 b 72.7 c 180.8 d |
NC NC NC |
0.0 a 12.7 b 81.1 c 186.5 d |
0.0 a 16.9 b 60.3 c 216.4 d |
0.0 a 11.5 b 80.5 c 185.3 d |
0.0 a 11.6 b 81.0 c 185.1 d |
0.0 a 320.2 b 406.9 c 240.1 d |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | NC |
0.0 a 2486.7 c 229.9 d |
0.0 a 3002.3 c 269.8 d |
0.0 a 3002.3 c 269.8 d |
|
MP2FC// B3LYP/6-31G* | 0.0 a 227.5 d |
|||||
MP2FC// MP2FC/6-31G* | 0.0 a 2639.1 c 241.2 d |
|||||
MP4// HF/6-31G* | 0.0 a 222.7 d |
|||||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 222.2 d |
||||
CCSD(T)// HF/6-31G* | 0.0 a 2676.0 c 217.7 d |
|||||
CCSD(T)//B3LYP/6-31G(2df,p) | NC |
NC |
||||
CCSD(T)// MP2FC/6-31G* | 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.