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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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Experimental bond length is 2.265 Å
| Display Options |
|---|
| semi-empirical | PM6 | 2.180 |
|---|---|---|
| composite | G2 | 2.338 |
| CBS-Q | 2.335 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.241 | 2.402 | 2.356 | 2.377 | 2.338 | 2.338 | 2.334 | 2.310 | 2.310 | 2.328 | 2.333 | 2.328 | 2.324 | 2.332 | 2.327 | 2.327 | |
| ROHF | 2.403 | 2.357 | 2.378 | 2.340 | 2.340 | 2.335 | 2.313 | 2.313 | 2.335 | 2.329 | 2.325 | 2.333 | 2.328 | |||||
| density functional | LSDA | 2.173 | 2.183 | 2.256 | 2.203 | 2.203 | 2.231 | 2.246 | 2.246 | 2.188 | 2.239 | 2.226 | 2.223 | 2.227 | 2.223 | |||
| BLYP | 2.230 | 2.326 | 2.285 | 2.309 | 2.276 | 2.276 | 2.245 | 2.259 | 2.259 | 2.264 | 2.284 | 2.239 | 2.242 | 2.245 | 2.244 | |||
| B1B95 | 2.208 | 2.261 | 2.280 | 2.249 | 2.249 | dnf | 2.239 | 2.239 | 2.241 | 2.241 | 2.233 | 2.231 | 2.236 | dnf | ||||
| B3LYP | 2.219 | 2.304 | 2.303 | 2.292 | 2.262 | 2.262 | 2.248 | 2.255 | 2.255 | 2.253 | 2.254 | 2.245 | 2.245 | 2.249 | 2.247 | |||
| B3LYPultrafine | 2.303 | 2.262 | 2.262 | 2.249 | 2.255 | 2.254 | 2.245 | 2.245 | 2.249 | 2.247 | ||||||||
| B3PW91 | 2.209 | 2.294 | 2.262 | 2.282 | 2.250 | 2.250 | 2.235 | 2.240 | 2.240 | 2.241 | 2.241 | 2.233 | 2.230 | 2.236 | 2.233 | |||
| mPW1PW91 | 2.207 | 2.294 | 2.262 | 2.282 | 2.250 | 2.250 | 2.236 | 2.240 | 2.240 | 2.242 | 2.241 | 2.235 | 2.232 | 2.238 | 2.234 | |||
| M06-2X | 2.224 | 2.322 | 2.288 | 2.306 | 2.275 | 2.275 | 2.263 | 2.263 | 2.263 | 2.269 | 2.259 | 2.268 | 2.264 | 2.262 | 2.266 | 2.263 | ||
| PBEPBE | 2.212 | 2.281 | 2.257 | 2.289 | 2.255 | 2.255 | 2.223 | 2.234 | 2.234 | 2.241 | 2.231 | 2.219 | 2.218 | 2.223 | 2.220 | |||
| PBEPBEultrafine | 2.279 | 2.255 | 2.255 | 2.225 | 2.235 | 2.232 | 2.220 | 2.219 | 2.224 | 2.221 | ||||||||
| PBE1PBE | 2.205 | 2.261 | 2.281 | 2.249 | 2.249 | 2.234 | 2.239 | 2.239 | 2.241 | 2.240 | 2.233 | 2.230 | 2.236 | 2.232 | ||||
| HSEh1PBE | 2.206 | 2.294 | 2.261 | 2.281 | 2.249 | 2.249 | 2.235 | 2.239 | 2.239 | 2.241 | 2.240 | 2.232 | 2.230 | 2.235 | 2.232 | |||
| TPSSh | 2.210 | 2.296 | 2.264 | 2.284 | 2.253 | 2.253 | 2.237 | 2.245 | 2.245 | 2.244 | 2.243 | 2.235 | 2.233 | 2.239 | 2.235 | |||
| wB97X-D | 2.225 | 2.308 | 2.275 | 2.294 | 2.263 | 2.263 | 2.371 | 2.256 | 2.256 | 2.288 | 2.260 | 2.301 | 2.367 | 2.304 | 2.299 | |||
| B97D3 | 2.242 | 2.239 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 2.228 | 2.385 | 2.324 | 2.350 | 2.289 | 2.289 | 2.273 | 2.251 | 2.251 | 2.288 | 2.281 | 2.273 | 2.272 | 2.290 | 2.279 | ||
| MP2=FULL | 2.226 | 2.388 | 2.316 | 2.351 | 2.272 | 2.272 | 2.245 | 2.222 | 2.222 | 2.250 | 2.256 | 2.245 | 2.224 | 2.246 | 2.227 | |||
| ROMP2 | 2.229 | 2.324 | 2.350 | 2.289 | 2.289 | 2.274 | 2.252 | 2.252 | 2.288 | 2.282 | 2.274 | 2.273 | 2.291 | |||||
| MP3 | 2.291 | 2.275 | 2.283 | 2.274 | 2.275 | |||||||||||||
| MP3=FULL | 2.393 | 2.322 | 2.357 | 2.283 | 2.283 | 2.261 | 2.242 | 2.242 | 2.265 | 2.275 | 2.259 | 2.250 | 2.262 | 2.253 | ||||
| MP4 | 2.381 | 2.284 | 2.246 | 2.274 | 2.263 | 2.265 | 2.281 | 2.273 | ||||||||||
| MP4=FULL | 2.388 | 2.275 | 2.226 | 2.245 | 2.228 | 2.247 | 2.231 | |||||||||||
| B2PLYP | 2.221 | 2.328 | 2.331 | 2.308 | 2.268 | 2.268 | 2.252 | 2.253 | 2.253 | 2.262 | 2.259 | 2.251 | 2.249 | 2.259 | 2.253 | |||
| B2PLYP=FULL | 2.221 | 2.330 | 2.323 | 2.309 | 2.263 | 2.263 | 2.244 | 2.244 | 2.244 | 2.250 | 2.252 | 2.242 | 2.236 | 2.246 | 2.239 | |||
| B2PLYP=FULLultrafine | 2.221 | 2.328 | 2.322 | 2.309 | 2.263 | 2.263 | 2.245 | 2.244 | 2.244 | 2.251 | 2.252 | 2.243 | 2.236 | 2.246 | 2.239 | |||
| Configuration interaction | CID | dnf | 2.331 | 2.363 | 2.298 | 2.262 | ||||||||||||
| CISD | 2.396 | 2.329 | 2.360 | 2.296 | 2.260 | |||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 2.427 | 2.364 | 2.391 | 2.317 | 2.317 | 2.295 | 2.273 | 2.273 | 2.310 | 2.320 | dnf | dnf | dnf | dnf | |||
| QCISD(T) | 2.316 | 2.272 | 2.321 | 2.293 | 2.286 | 2.310 | 2.294 | |||||||||||
| QCISD(T)=FULL | 2.283 | 2.256 | 2.255 | 2.236 | 2.254 | 2.238 | ||||||||||||
| Coupled Cluster | CCD | 2.429 | 2.365 | 2.394 | 2.321 | 2.321 | 2.304 | 2.276 | 2.276 | 2.315 | 2.326 | 2.303 | 2.298 | 2.320 | 2.304 | |||
| CCSD | 2.317 | 2.310 | 2.319 | dnf | dnf | dnf | dnf | |||||||||||
| CCSD=FULL | 2.286 | 2.266 | 2.278 | 2.260 | 2.247 | 2.260 | 2.249 | |||||||||||
| CCSD(T) | 2.316 | 2.316 | 2.269 | 2.320 | 2.292 | 2.287 | 2.310 | 2.294 | ||||||||||
| CCSD(T)=FULL | 2.283 | 2.275 | 2.255 | 2.239 | 2.255 | 2.241 | ||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 2.365 | 2.368 | 2.361 | 2.350 | 2.321 | ||||
| density functional | B3LYP | 2.285 | 2.284 | 2.276 | 2.258 | 2.241 | ||||
| PBEPBE | 2.218 | |||||||||
| wB97X-D | 2.349 | 2.349 | 2.286 | 2.331 | ||||||
| Moller Plesset perturbation | MP2 | 2.322 | 2.326 | 2.332 | 2.289 | 2.264 |