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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 1.377 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.382 |
|---|---|---|
| PM3 | 1.383 | |
| PM6 | 1.394 | |
| composite | G2 | 1.385 |
| G3 | 1.385 | |
| G3B3 | 1.394 | |
| G4 | 1.389 | |
| CBS-Q | 1.387 |
| 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 | 1.392 | 1.379 | 1.379 | 1.386 | 1.385 | 1.385 | 1.387 | 1.385 | 1.385 | 1.382 | 1.353 | 1.388 | 1.381 | 1.388 | 1.382 | dnf | |
| density functional | LSDA | 1.383 | 1.385 | 1.385 | 1.387 | 1.381 | 1.381 | 1.381 | 1.380 | 1.388 | 1.379 | 1.387 | 1.379 | |||||
| BLYP | 1.422 | 1.399 | 1.399 | 1.404 | 1.403 | 1.401 | 1.403 | 1.399 | 1.399 | 1.397 | 1.397 | 1.404 | 1.395 | 1.395 | ||||
| B1B95 | 1.402 | 1.384 | 1.384 | 1.389 | 1.387 | 1.387 | 1.388 | 1.384 | 1.384 | 1.383 | 1.382 | 1.389 | 1.381 | 1.389 | 1.380 | |||
| B3LYP | 1.410 | 1.389 | 1.389 | 1.394 | 1.392 | 1.392 | 1.393 | 1.390 | 1.390 | 1.388 | 1.242 | 1.394 | 1.386 | 1.394 | 1.386 | |||
| B3LYPultrafine | 1.389 | 1.392 | 1.392 | 1.394 | 1.390 | 1.387 | 1.394 | 1.386 | 1.394 | 1.388 | ||||||||
| B3PW91 | 1.406 | 1.388 | 1.388 | 1.393 | 1.391 | 1.390 | 1.392 | 1.388 | 1.388 | 1.387 | 1.386 | 1.393 | 1.385 | |||||
| mPW1PW91 | 1.404 | 1.386 | 1.386 | 1.391 | 1.389 | 1.389 | 1.390 | 1.386 | 1.386 | 1.385 | 1.384 | 1.391 | 1.383 | 1.391 | 1.383 | |||
| M06-2X | 1.400 | 1.388 | 1.388 | 1.391 | 1.389 | 1.389 | 1.391 | 1.388 | 1.388 | 1.385 | 1.385 | 1.391 | 1.384 | 1.391 | 1.384 | |||
| PBEPBE | 1.415 | 1.396 | 1.396 | 1.400 | 1.398 | 1.398 | 1.399 | 1.395 | 1.395 | 1.395 | 1.393 | 1.400 | 1.392 | 1.400 | 1.393 | |||
| PBEPBEultrafine | 1.396 | 1.398 | 1.398 | 1.399 | 1.395 | 1.393 | 1.400 | 1.392 | 1.400 | 1.393 | ||||||||
| PBE1PBE | 1.403 | 1.387 | 1.387 | 1.391 | 1.389 | 1.389 | 1.390 | 1.387 | 1.387 | 1.386 | 1.385 | 1.391 | 1.384 | 1.391 | 1.384 | |||
| HSEh1PBE | 1.403 | 1.386 | 1.386 | 1.391 | 1.389 | 1.389 | 1.390 | 1.387 | 1.387 | 1.386 | 1.384 | 1.391 | 1.384 | 1.391 | 1.384 | |||
| TPSSh | 1.392 | 1.392 | 1.396 | 1.396 | 1.394 | 1.397 | 1.392 | 1.390 | 1.389 | 1.396 | 1.389 | 1.396 | 1.389 | |||||
| wB97X-D | 1.293 | 1.293 | 1.293 | 1.291 | 1.290 | 1.293 | 1.290 | 1.290 | ||||||||||
| B97D3 | 1.297 | 1.296 | 1.297 | 1.295 | 1.294 | 1.391 | 1.294 | 1.390 | ||||||||||
| 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 | 1.417 | 1.396 | 1.396 | 1.404 | 1.391 | 1.391 | 1.393 | 1.394 | 1.394 | 1.388 | 1.241 | 1.400 | 1.388 | 1.402 | 1.387 | ||
| MP2=FULL | 1.421 | 1.396 | 1.396 | 1.404 | 1.390 | 1.389 | 1.392 | 1.392 | 1.392 | 1.383 | 1.387 | 1.399 | 1.380 | 1.400 | 1.382 | |||
| MP3 | 1.391 | 1.392 | 1.388 | 1.400 | 1.387 | |||||||||||||
| MP3=FULL | 1.391 | 1.393 | 1.387 | 1.399 | 1.380 | |||||||||||||
| MP4 | 1.401 | 1.397 | 1.400 | dnf | 1.406 | dnf | 1.408 | |||||||||||
| MP4=FULL | 1.401 | 1.396 | 1.399 | 1.405 | dnf | dnf | ||||||||||||
| B2PLYP | 1.411 | 1.391 | 1.391 | 1.397 | 1.392 | 1.392 | 1.394 | 1.391 | 1.391 | 1.388 | 1.388 | 1.396 | 1.386 | 1.397 | 1.387 | |||
| B2PLYP=FULL | 1.411 | 1.393 | 1.391 | 1.397 | 1.393 | 1.391 | 1.395 | 1.391 | 1.391 | 1.387 | 1.388 | 1.396 | 1.385 | 1.396 | 1.386 | |||
| Configuration interaction | CID | 1.385 | 1.385 | 1.393 | 1.383 | 1.384 | ||||||||||||
| CISD | 1.386 | 1.386 | 1.393 | 1.384 | 1.384 | |||||||||||||
| 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 | 1.398 | 1.398 | 1.406 | 1.394 | 1.393 | dnf | 1.396 | 1.396 | 1.389 | 1.390 | 1.402 | 1.388 | 1.403 | ||||
| QCISD(T) | dnf | dnf | dnf | dnf | ||||||||||||||
| Coupled Cluster | CCD | 1.395 | 1.395 | 1.404 | 1.391 | 1.391 | dnf | 1.393 | 1.393 | 1.387 | 1.388 | 1.400 | 1.386 | 1.401 | ||||
| CCSD | 1.393 | 1.389 | 1.389 | 1.401 | dnf | 1.402 | ||||||||||||
| CCSD=FULL | 1.391 | 1.384 | 1.388 | 1.400 | 1.380 | 1.401 | dnf | |||||||||||
| CCSD(T) | 1.397 | dnf | dnf | dnf | ||||||||||||||
| 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 | 1.408 | 1.405 | 1.399 | 1.393 | 1.393 | 1.393 | 1.286 | ||
| density functional | B3LYP | 1.419 | 1.414 | 1.409 | 1.401 | 1.403 | 1.403 | 1.292 | ||
| PBEPBE | 1.294 | |||||||||
| Moller Plesset perturbation | MP2 | 1.434 | 1.416 | 1.420 | 1.401 | 1.417 | 1.417 | 1.292 |