| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles | |
Experimental bond length is 1.251 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.266 |
|---|---|---|
| PM3 | dnf | |
| PM6 | 1.276 | |
| composite | G2 | 1.268 |
| G3 | 1.268 | |
| G3B3 | 1.278 | |
| G4 | 1.272 | |
| CBS-Q | 1.285 |
| 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 | 1.261 | 1.256 | 1.256 | 1.264 | 1.268 | 1.268 | 1.269 | 1.265 | 1.267 | 1.277 | 1.281 | 1.264 | 1.288 | 1.279 | 1.264 | 1.292 | 1.280 | 1.264 | 1.272 | 1.281 |
| 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 | |||||||
| BLYP | 1.300 | 1.277 | 1.277 | 1.285 | 1.286 | 1.286 | 1.286 | 1.280 | 1.280 | 1.280 | 1.279 | 1.279 | 1.291 | 1.279 | 1.289 | 1.279 | 1.288 | 1.279 | |||
| B1B95 | 1.283 | 1.266 | 1.266 | 1.273 | 1.275 | 1.275 | 1.276 | 1.270 | 1.270 | 1.271 | 1.269 | 1.269 | 1.279 | 1.270 | 1.281 | 1.269 | dnf | 1.269 | |||
| B3LYP | 1.288 | 1.269 | 1.269 | 1.276 | 1.278 | 1.278 | 1.278 | 1.273 | 1.273 | 1.272 | 1.271 | 1.271 | 1.282 | 1.272 | 1.271 | 1.281 | 1.271 | 1.271 | 1.281 | 1.271 | |
| B3LYPultrafine | 1.269 | 1.278 | 1.278 | 1.278 | 1.273 | 1.272 | 1.271 | 1.271 | 1.282 | 1.272 | 1.281 | 1.271 | 1.281 | 1.271 | |||||||
| B3PW91 | 1.286 | 1.269 | 1.269 | 1.275 | 1.277 | 1.277 | 1.278 | 1.273 | 1.273 | 1.273 | 1.271 | 1.271 | 1.281 | 1.272 | 1.281 | 1.272 | 1.280 | 1.272 | |||
| mPW1PW91 | 1.283 | 1.267 | 1.267 | 1.274 | 1.276 | 1.276 | 1.276 | 1.271 | 1.271 | 1.272 | 1.270 | 1.270 | 1.280 | 1.270 | 1.280 | 1.270 | 1.278 | 1.270 | |||
| M06-2X | 1.280 | 1.269 | dnf | 1.274 | 1.278 | 1.278 | 1.279 | 1.274 | 1.274 | 1.273 | 1.272 | 1.272 | 1.282 | 1.273 | 1.281 | 1.272 | 1.281 | 1.272 | |||
| PBEPBE | 1.296 | 1.277 | 1.277 | 1.284 | 1.285 | 1.285 | 1.285 | 1.280 | 1.280 | 1.280 | 1.279 | 1.279 | 1.289 | 1.279 | 1.288 | 1.279 | 1.287 | 1.279 | |||
| PBEPBEultrafine | 1.277 | 1.285 | 1.285 | 1.285 | 1.280 | 1.280 | 1.279 | 1.279 | 1.289 | 1.279 | 1.288 | 1.279 | 1.287 | 1.279 | |||||||
| PBE1PBE | 1.283 | 1.268 | 1.268 | 1.274 | 1.277 | 1.277 | 1.277 | 1.272 | 1.272 | 1.273 | 1.271 | 1.271 | 1.280 | 1.272 | 1.280 | 1.271 | 1.279 | 1.271 | |||
| HSEh1PBE | 1.283 | 1.267 | 1.267 | 1.274 | 1.276 | 1.276 | 1.277 | 1.272 | 1.272 | 1.272 | 1.271 | 1.270 | 1.280 | 1.271 | 1.279 | 1.271 | 1.279 | 1.271 | |||
| TPSSh | 1.289 | 1.271 | 1.271 | 1.277 | 1.279 | 1.279 | 1.279 | 1.274 | 1.274 | 1.274 | 1.273 | 1.273 | 1.283 | 1.273 | 1.272 | 1.282 | 1.273 | 1.272 | 1.281 | 1.273 | |
| wB97X-D | 1.284 | 1.267 | 1.267 | 1.274 | 1.277 | 1.276 | 1.274 | 1.272 | 1.271 | 1.272 | 1.270 | 1.269 | 1.274 | 1.284 | 1.270 | 1.279 | 1.284 | 1.270 | 1.279 | 1.270 | |
| B97D3 | 1.296 | 1.275 | 1.275 | 1.282 | 1.283 | 1.283 | 1.283 | 1.278 | 1.278 | 1.278 | 1.277 | dnf | 1.287 | 1.277 | 1.276 | 1.286 | 1.277 | 1.276 | 1.286 | 1.277 | |
| 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 | 1.291 | 1.276 | 1.276 | 1.291 | 1.280 | 1.280 | 1.281 | 1.279 | 1.279 | 1.274 | 1.276 | 1.279 | 1.291 | 1.276 | 1.274 | 1.292 | 1.277 | 1.275 | 1.292 | 1.277 |
| MP2=FULL | 1.291 | 1.276 | 1.276 | 1.287 | 1.278 | 1.278 | 1.279 | 1.278 | 1.278 | 1.271 | dnf | 1.273 | 1.290 | 1.271 | 1.271 | 1.291 | 1.271 | dnf | 1.291 | 1.273 | |
| MP3 | 1.291 | 1.277 | 1.272 | 1.270 | 1.288 | 1.273 | 1.288 | 1.273 | |||||||||||||
| MP3=FULL | 1.271 | 1.271 | 1.281 | 1.275 | 1.275 | 1.275 | 1.275 | 1.275 | 1.268 | 1.270 | 1.269 | 1.287 | 1.267 | 1.288 | 1.268 | 1.287 | 1.269 | ||||
| MP4 | 1.282 | 1.286 | 1.285 | 1.281 | 1.280 | 1.297 | 1.281 | 1.298 | 1.282 | 1.298 | 1.282 | ||||||||||
| MP4=FULL | 1.282 | 1.284 | 1.284 | 1.279 | 1.296 | 1.275 | 1.297 | 1.276 | 1.297 | 1.277 | |||||||||||
| B2PLYP | 1.288 | 1.270 | 1.270 | 1.279 | 1.278 | 1.278 | 1.279 | 1.275 | 1.275 | 1.273 | 1.273 | 1.272 | 1.285 | 1.273 | 1.285 | 1.273 | 1.284 | 1.273 | |||
| B2PLYP=FULL | 1.288 | 1.270 | 1.270 | 1.279 | 1.278 | 1.278 | 1.278 | 1.274 | 1.274 | 1.272 | 1.272 | 1.272 | 1.285 | 1.272 | 1.284 | 1.272 | 1.284 | 1.272 | |||
| B2PLYP=FULLultrafine | 1.288 | 1.270 | 1.270 | 1.279 | 1.278 | 1.278 | 1.278 | 1.274 | 1.274 | 1.272 | 1.272 | 1.272 | 1.285 | 1.272 | 1.284 | 1.272 | 1.284 | 1.272 | |||
| Configuration interaction | CID | 1.266 | 1.266 | 1.276 | 1.271 | 1.269 | 1.265 | 1.281 | 1.266 | 1.280 | 1.266 | ||||||||||
| CISD | 1.267 | 1.267 | 1.277 | 1.271 | 1.270 | 1.266 | 1.281 | 1.266 | 1.281 | 1.266 | |||||||||||
| 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 | 1.274 | 1.274 | 1.286 | 1.279 | 1.279 | 1.280 | 1.278 | 1.282 | 1.273 | 1.274 | 1.273 | 1.290 | 1.274 | 1.291 | 1.275 | 1.291 | 1.275 | |||
| QCISD(T) | 1.283 | 1.282 | 1.278 | 1.277 | 1.294 | 1.279 | 1.296 | 1.279 | 1.295 | 1.279 | |||||||||||
| QCISD(T)=FULL | 1.281 | 1.282 | 1.276 | 1.293 | 1.273 | 1.273 | 1.295 | 1.274 | 1.273 | 1.294 | 1.275 | ||||||||||
| Coupled Cluster | CCD | 1.272 | 1.272 | 1.284 | 1.277 | 1.277 | 1.278 | 1.277 | 1.277 | 1.272 | 1.273 | 1.271 | 1.289 | 1.273 | 1.290 | 1.273 | 1.289 | 1.274 | |||
| CCSD | 1.278 | 1.278 | 1.279 | 1.278 | 1.278 | 1.272 | 1.274 | 1.272 | 1.290 | 1.274 | 1.272 | 1.291 | 1.274 | dnf | 1.290 | 1.275 | |||||
| CCSD=FULL | 1.277 | 1.269 | 1.272 | 1.271 | 1.289 | 1.268 | dnf | 1.290 | 1.269 | dnf | 1.289 | 1.270 | |||||||||
| CCSD(T) | 1.282 | 1.282 | 1.284 | 1.282 | 1.282 | 1.276 | 1.278 | 1.276 | 1.294 | 1.285 | 1.276 | 1.295 | 1.279 | 1.276 | 1.295 | 1.279 | |||||
| CCSD(T)=FULL | 1.281 | 1.276 | 1.276 | 1.293 | 1.273 | 1.273 | 1.294 | 1.273 | 1.273 | 1.294 | 1.274 | ||||||||||
| 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 | 1.296 | 1.296 | 1.272 | 1.273 | 1.269 | 1.269 | 1.262 | ||
| density functional | BLYP | 1.280 | ||||||||
| B1B95 | 1.312 | 1.311 | 1.270 | |||||||
| B3LYP | 1.311 | 1.309 | 1.288 | 1.285 | 1.283 | 1.284 | dnf | |||
| B3LYPultrafine | 1.272 | |||||||||
| B3PW91 | 1.272 | |||||||||
| mPW1PW91 | 1.271 | |||||||||
| M06-2X | 1.273 | |||||||||
| PBEPBE | dnf | |||||||||
| PBEPBEultrafine | 1.280 | |||||||||
| PBE1PBE | 1.272 | |||||||||
| HSEh1PBE | 1.272 | |||||||||
| TPSSh | 1.274 | |||||||||
| wB97X-D | 1.309 | 1.308 | 1.285 | 1.284 | 1.280 | 1.280 | 1.271 | |||
| B97D3 | 1.277 | |||||||||
| Moller Plesset perturbation | MP2 | 1.327 | 1.311 | 1.300 | 1.288 | 1.297 | 1.297 | dnf | ||
| MP2=FULL | 1.275 | |||||||||
| MP3 | 1.273 | |||||||||
| MP3=FULL | 1.271 | |||||||||
| MP4 | dnf | |||||||||
| MP4=FULL | 1.280 | |||||||||
| B2PLYP | 1.274 | |||||||||
| B2PLYP=FULL | 1.273 | |||||||||
| B2PLYP=FULLultrafine | 1.273 | |||||||||
| Configuration interaction | CID | 1.266 | ||||||||
| CISD | 1.267 | |||||||||
| Quadratic configuration interaction | QCISD | dnf | ||||||||
| QCISD(T) | 1.279 | |||||||||
| QCISD(T)=FULL | 1.277 | |||||||||
| Coupled Cluster | CCD | 1.274 | ||||||||
| CCSD | 1.275 | |||||||||
| CCSD=FULL | 1.272 | |||||||||
| CCSD(T) | 1.279 | |||||||||
| CCSD(T)=FULL | 1.277 |