| |
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 1.398 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.360 |
|---|---|---|
| PM6 | 1.376 | |
| composite | G2 | 1.372 |
| G3 | 1.372 | |
| G3B3 | 1.393 | |
| G4 | 1.382 | |
| CBS-Q | 1.370 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.386 | 1.410 | 1.410 | 1.425 | 1.373 | 1.372 | 1.380 | 1.370 | 1.371 | 1.361 | 1.367 | 1.371 | 1.374 | 1.367 | 1.367 | 1.382 | 1.368 | |
| density functional | BLYP | 1.422 | 1.438 | 1.438 | 1.463 | 1.397 | 1.410 | 1.433 | 1.417 | 1.420 | 1.398 | 1.413 | 1.418 | ||||||
| B1B95 | 1.403 | 1.419 | 1.419 | 1.437 | 1.382 | 1.384 | 1.398 | 1.387 | 1.389 | 1.373 | 1.386 | 1.383 | 1.397 | 1.378 | |||||
| B3LYP | 1.411 | 1.425 | 1.425 | 1.446 | 1.393 | 1.393 | 1.410 | 1.398 | 1.400 | 1.381 | 1.403 | 1.395 | 1.397 | 1.412 | 1.402 | ||||
| B3LYPultrafine | 1.393 | 1.410 | 1.397 | 1.392 | |||||||||||||||
| B3PW91 | 1.406 | 1.422 | 1.422 | 1.440 | 1.387 | 1.387 | 1.401 | 1.391 | 1.392 | 1.376 | 1.390 | 1.389 | 1.382 | ||||||
| mPW1PW91 | 1.403 | 1.418 | 1.418 | 1.436 | 1.383 | 1.384 | 1.397 | 1.387 | 1.388 | 1.373 | 1.386 | 1.384 | |||||||
| M06-2X | 1.419 | 1.382 | 1.371 | 1.384 | 1.378 | 1.380 | |||||||||||||
| PBEPBE | 1.412 | 1.430 | 1.430 | 1.452 | 1.398 | 1.399 | 1.417 | 1.404 | 1.406 | 1.388 | 1.402 | 1.403 | 1.410 | ||||||
| PBEPBEultrafine | 1.398 | ||||||||||||||||||
| PBE1PBE | 1.382 | ||||||||||||||||||
| HSEh1PBE | 1.418 | 1.384 | 1.397 | 1.385 | |||||||||||||||
| TPSSh | 1.388 | 1.394 | 1.380 | 1.386 | |||||||||||||||
| wB97X-D | 1.411 | 1.380 | 1.386 | 1.381 | 1.381 | 1.386 | 1.378 | 1.380 | |||||||||||
| B97D3 | 1.433 | 1.399 | 1.418 | 1.407 | 1.406 | 1.410 | 1.404 | 1.410 | 1.409 | ||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.404 | 1.434 | 1.434 | 1.464 | 1.391 | 1.398 | 1.415 | 1.383 | 1.390 | 1.376 | 1.397 | 1.393 | 1.389 | 1.417 | 1.385 | |||
| MP2=FULL | 1.404 | 1.434 | 1.434 | 1.464 | 1.390 | 1.396 | 1.412 | 1.391 | 1.389 | 1.373 | 1.391 | 1.378 | 1.381 | ||||||
| MP3 | 1.395 | 1.386 | |||||||||||||||||
| MP3=FULL | 1.386 | 1.390 | |||||||||||||||||
| MP4 | 1.416 | 1.437 | 1.404 | 1.395 | 1.384 | ||||||||||||||
| B2PLYP | 1.386 | 1.376 | 1.383 | 1.400 | |||||||||||||||
| B2PLYP=FULLultrafine | 1.394 | 1.394 | 1.393 | 1.399 | |||||||||||||||
| Configuration interaction | CID | 1.424 | 1.389 | 1.368 | |||||||||||||||
| CISD | 1.426 | 1.390 | 1.369 | ||||||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.419 | 1.434 | 1.462 | 1.391 | 1.397 | 1.413 | 1.391 | 1.389 | 1.375 | 1.392 | 1.379 | 1.382 | ||||||
| QCISD(T) | 1.403 | 1.393 | |||||||||||||||||
| Coupled Cluster | CCD | 1.419 | 1.430 | 1.456 | 1.389 | 1.394 | 1.406 | 1.387 | 1.384 | 1.375 | 1.387 | 1.381 | |||||||
| CCSD | 1.390 | 1.387 | 1.374 | 1.378 | 1.389 | ||||||||||||||
| CCSD=FULL | 1.388 | 1.372 | 1.375 | 1.378 | |||||||||||||||
| CCSD(T) | 1.402 | 1.393 | |||||||||||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.437 | 1.383 | 1.435 | 1.382 | 1.435 | 1.435 | 1.365 | ||
| density functional | B1B95 | 1.449 | 1.395 | |||||||
| B3LYP | 1.468 | 1.412 | 1.466 | 1.412 | 1.462 | 1.461 | 1.386 | |||
| PBEPBE | 1.391 | |||||||||
| Moller Plesset perturbation | MP2 | 1.490 | 1.415 | 1.487 | 1.415 | 1.488 | 1.488 | 1.382 |