Geometry Comparison
C3O2 (Carbon suboxide)
distance is atom 1 (C) to atom 2 (C)
Experimental bond length is 1.251 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.275 |
| PM6 |
1.276 |
| composite |
G3 |
1.268 |
| G3B3 |
1.278 |
| CBS-Q |
1.285 |
Calculated bond length in Å
Methods with standard basis sets
|
|
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 |
| hartree fock |
HF |
1.261 |
1.256 |
1.256 |
1.264 |
1.268 |
1.268 |
1.269 |
1.267 |
1.267 |
1.277 |
1.281 |
1.264 |
1.288 |
1.279 |
1.292 |
1.280 |
| density functional |
LSDA |
1.289 |
1.269 |
1.269 |
1.276 |
1.278 |
1.278 |
1.279 |
1.272 |
1.272 |
1.273 |
|
|
1.283 |
1.271 |
1.281 |
|
| SVWN |
|
1.269 |
|
|
1.278 |
|
1.279 |
|
|
|
|
|
|
|
|
|
| BLYP |
1.300 |
1.278 |
1.278 |
1.285 |
1.286 |
1.286 |
1.286 |
1.280 |
1.280 |
1.280 |
|
|
1.291 |
1.279 |
1.289 |
|
| B1B95 |
1.285 |
1.267 |
1.267 |
1.274 |
1.275 |
1.276 |
1.276 |
1.271 |
1.271 |
1.272 |
|
|
1.280 |
1.269 |
1.281 |
|
| B3LYP |
1.288 |
1.269 |
1.269 |
1.276 |
1.278 |
1.278 |
1.278 |
1.273 |
|
1.272 |
1.271 |
1.271 |
1.282 |
1.272 |
|
|
| B3LYPultrafine |
|
|
|
|
1.278 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.269 |
1.269 |
1.275 |
1.277 |
1.277 |
1.278 |
1.273 |
|
1.273 |
|
|
1.281 |
1.272 |
1.281 |
|
| mPW1PW91 |
|
1.267 |
|
1.274 |
1.276 |
1.276 |
1.276 |
1.271 |
1.271 |
1.271 |
|
|
1.280 |
|
1.280 |
|
| M06-2X |
|
|
|
|
1.278 |
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.278 |
|
|
1.285 |
1.285 |
1.286 |
1.280 |
1.280 |
1.280 |
1.279 |
|
1.289 |
1.279 |
|
|
| PBEPBEultrafine |
|
|
|
|
1.285 |
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.276 |
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.276 |
1.276 |
1.291 |
1.280 |
1.280 |
1.281 |
1.279 |
1.279 |
1.275 |
|
1.279 |
1.291 |
|
|
|
| MP2FU |
|
|
|
|
1.278 |
1.278 |
1.279 |
1.278 |
|
|
|
|
|
|
|
|
| MP3 |
|
|
|
|
1.291 |
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
|
|
|
|
|
|
|
|
|
1.281 |
|
|
| B2PLYP |
|
|
|
|
1.278 |
|
1.279 |
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.271 |
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.271 |
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.274 |
|
|
|
|
|
|
1.282 |
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.277 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD |
|
|
|
|
1.278 |
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.282 |
|
|
1.282 |
|
1.276 |
|
|
|
1.285 |
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.296 |
1.296 |
1.273 |
1.273 |
1.269 |
1.269 |
| density functional |
B1B95 |
1.312 |
1.311 |
|
|
|
|
| B3LYP |
1.311 |
1.309 |
1.288 |
1.285 |
1.283 |
1.284 |
| Moller Plesset perturbation |
MP2FC |
1.328 |
1.311 |
1.300 |
1.288 |
1.297 |
1.297 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
