| |
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 1.431 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.400 |
|---|---|---|
| PM3 | 1.468 | |
| PM6 | 1.450 | |
| composite | G2 | 1.437 |
| G3 | 1.437 | |
| G3B3 | 1.470 | |
| G3MP2 | 1.437 | |
| G4 | 1.447 | |
| CBS-Q | 1.435 |
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.851 | 1.592 | 1.438 | 1.664 | 1.437 | 1.437 | 1.438 | 1.430 | 1.430 | 1.415 | 1.411 | 1.444 | 1.452 | 1.424 | 1.458 | 1.425 | 1.412 | 1.425 |
| density functional | LSDA | 1.605 | 1.579 | 1.464 | 1.623 | 1.468 | 1.468 | 1.471 | 1.461 | 1.461 | 1.444 | 1.440 | 1.475 | 1.483 | 1.454 | 1.490 | 1.456 | 1.439 | |
| BLYP | 1.639 | 1.610 | 1.488 | 1.658 | 1.647 | 1.491 | 1.495 | 1.485 | 1.485 | 1.466 | 1.462 | 1.500 | 1.507 | 1.477 | 1.515 | 1.480 | 1.461 | ||
| B1B95 | 1.619 | 1.585 | 1.459 | 1.633 | 1.458 | 1.461 | 1.464 | 1.454 | 1.454 | 1.440 | 1.434 | 1.466 | 1.476 | 1.446 | 1.481 | 1.448 | 1.433 | ||
| B3LYP | 1.631 | 1.594 | 1.468 | 1.644 | 1.470 | 1.470 | 1.474 | 1.464 | 1.464 | 1.447 | 1.443 | 1.479 | 1.486 | 1.457 | 1.494 | 1.459 | 1.442 | ||
| B3LYPultrafine | 1.594 | 1.470 | 1.470 | 1.474 | 1.464 | 1.447 | 1.443 | 1.479 | 1.486 | 1.457 | 1.494 | 1.459 | 1.442 | ||||||
| B3PW91 | 1.623 | 1.588 | 1.465 | 1.637 | 1.466 | 1.466 | 1.468 | 1.459 | 1.460 | 1.444 | 1.439 | 1.473 | 1.481 | 1.453 | 1.488 | 1.455 | 1.439 | ||
| mPW1PW91 | 1.622 | 1.585 | 1.461 | 1.634 | 1.462 | 1.462 | 1.464 | 1.455 | 1.455 | 1.440 | 1.436 | 1.469 | 1.477 | 1.449 | 1.484 | 1.451 | 1.435 | ||
| M06-2X | 1.624 | 1.584 | 1.459 | 1.631 | 1.459 | 1.459 | 1.462 | 1.453 | 1.453 | 1.438 | 1.435 | 1.467 | 1.473 | 1.449 | 1.481 | 1.450 | 1.436 | ||
| PBEPBE | 1.625 | 1.601 | 1.481 | 1.646 | 1.483 | 1.483 | 1.486 | 1.477 | 1.477 | 1.461 | 1.456 | 1.491 | 1.499 | 1.470 | 1.506 | 1.472 | 1.455 | ||
| PBEPBEultrafine | 1.600 | 1.483 | 1.483 | 1.486 | 1.477 | 1.461 | 1.456 | 1.491 | 1.499 | 1.470 | 1.506 | 1.472 | 1.455 | ||||||
| PBE1PBE | 1.619 | 1.461 | 1.461 | 1.633 | 1.462 | 1.462 | 1.464 | 1.455 | 1.455 | 1.441 | 1.436 | 1.470 | 1.477 | 1.449 | 1.484 | 1.451 | dnf | ||
| HSEh1PBE | 1.621 | 1.585 | 1.461 | 1.634 | 1.462 | 1.463 | 1.465 | 1.456 | 1.456 | 1.441 | 1.437 | 1.470 | 1.478 | 1.450 | 1.485 | 1.452 | 1.436 | ||
| TPSSh | 1.626 | 1.598 | 1.472 | 1.645 | 1.473 | 1.473 | 1.476 | 1.466 | 1.467 | 1.450 | 1.446 | 1.480 | 1.489 | 1.459 | 1.495 | 1.461 | 1.445 | ||
| wB97X-D | 1.624 | 1.582 | 1.456 | 1.632 | 1.458 | 1.458 | 1.461 | 1.452 | 1.452 | 1.438 | 1.433 | 1.466 | 1.474 | 1.446 | 1.481 | 1.448 | 1.433 | ||
| B97D3 | 1.628 | 1.599 | 1.478 | 1.645 | 1.479 | 1.479 | 1.482 | 1.472 | 1.472 | 1.455 | 1.450 | 1.486 | 1.495 | 1.464 | 1.501 | 1.467 | 1.449 | 1.466 | |
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.665 | 1.580 | 1.465 | 1.632 | 1.631 | 1.469 | 1.474 | 1.631 | 1.456 | 1.445 | 1.441 | 1.474 | 1.479 | 1.453 | 1.495 | 1.458 | 1.440 | |
| MP2=FULL | 1.664 | 1.580 | 1.465 | 1.632 | 1.630 | 1.467 | 1.472 | 1.456 | 1.455 | 1.442 | 1.439 | 1.473 | 1.478 | 1.449 | 1.493 | 1.454 | 1.437 | ||
| MP3 | 1.460 | 1.459 | 1.428 | 1.462 | 1.470 | 1.440 | 1.428 | ||||||||||||
| MP3=FULL | 1.594 | 1.455 | 1.654 | 1.458 | 1.458 | 1.460 | 1.445 | 1.444 | 1.431 | 1.426 | 1.461 | 1.468 | 1.437 | 1.481 | dnf | 1.424 | |||
| MP4 | 1.593 | 1.476 | 1.464 | 1.448 | 1.483 | 1.487 | 1.459 | 1.504 | 1.465 | 1.447 | |||||||||
| MP4=FULL | 1.593 | 1.475 | 1.464 | 1.446 | 1.486 | 1.456 | 1.502 | dnf | 1.443 | ||||||||||
| B2PLYP | 1.627 | 1.593 | 1.468 | 1.645 | 1.470 | 1.470 | 1.474 | 1.462 | 1.462 | 1.446 | 1.443 | 1.478 | 1.484 | 1.456 | 1.495 | 1.459 | 1.442 | ||
| B2PLYP=FULL | 1.626 | 1.592 | 1.468 | 1.645 | 1.470 | 1.470 | 1.474 | 1.462 | 1.462 | 1.446 | 1.443 | 1.478 | 1.484 | 1.455 | 1.494 | 1.458 | 1.441 | ||
| B2PLYP=FULLultrafine | 1.626 | 1.593 | 1.468 | 1.645 | 1.470 | 1.470 | 1.474 | 1.462 | 1.462 | 1.446 | 1.442 | 1.478 | 1.484 | 1.455 | 1.494 | 1.458 | 1.441 | ||
| Configuration interaction | CID | 1.587 | 1.450 | 1.647 | 1.450 | 1.439 | 1.418 | 1.461 | 1.431 | 1.419 | |||||||||
| CISD | 1.590 | 1.452 | 1.651 | 1.451 | 1.440 | 1.419 | 1.463 | 1.432 | 1.420 | ||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.609 | 1.466 | 1.672 | 1.468 | 1.468 | 1.472 | 1.455 | 1.455 | 1.441 | 1.436 | 1.472 | 1.480 | 1.448 | 1.494 | 1.452 | 1.436 | ||
| QCISD(T) | 1.473 | 1.461 | 1.442 | dnf | 1.484 | 1.454 | 1.500 | 1.459 | 1.441 | ||||||||||
| QCISD(T)=FULL | 1.471 | 1.475 | 1.440 | 1.483 | 1.451 | 1.498 | dnf | 1.437 | |||||||||||
| Coupled Cluster | CCD | 1.593 | 1.458 | 1.652 | 1.634 | 1.461 | 1.465 | 1.449 | 1.448 | 1.435 | 1.430 | 1.465 | 1.472 | 1.443 | 1.485 | 1.446 | 1.430 | ||
| CCSD | 1.466 | 1.439 | 1.434 | 1.470 | 1.477 | 1.446 | 1.491 | dnf | 1.434 | ||||||||||
| CCSD=FULL | 1.464 | 1.436 | 1.432 | 1.469 | 1.476 | 1.443 | 1.488 | dnf | 1.430 | ||||||||||
| CCSD(T) | 1.472 | 1.471 | 1.476 | 1.459 | 1.459 | 1.445 | 1.441 | 1.477 | 1.483 | 1.453 | 1.499 | dnf | 1.441 | ||||||
| CCSD(T)=FULL | 1.470 | 1.439 | 1.476 | 1.482 | 1.449 | 1.496 | dnf | 1.437 | |||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.711 | 1.452 | 1.695 | 1.451 | 1.666 | 1.653 | 1.412 | ||
| density functional | LSDA | 1.440 | ||||||||
| BLYP | 1.462 | |||||||||
| B1B95 | 1.656 | 1.476 | 1.434 | |||||||
| B3LYP | 1.676 | 1.486 | 1.671 | 1.485 | 1.643 | 1.633 | 1.443 | |||
| B3LYPultrafine | 1.443 | |||||||||
| B3PW91 | 1.440 | |||||||||
| mPW1PW91 | 1.436 | |||||||||
| M06-2X | 1.436 | |||||||||
| PBEPBE | 1.457 | |||||||||
| PBEPBEultrafine | 1.457 | |||||||||
| PBE1PBE | 1.437 | |||||||||
| HSEh1PBE | 1.437 | |||||||||
| TPSSh | 1.446 | |||||||||
| wB97X-D | 1.670 | 1.474 | 1.664 | 1.473 | 1.633 | 1.619 | 1.434 | |||
| B97D3 | 1.450 | |||||||||
| Moller Plesset perturbation | MP2 | 1.661 | 1.486 | 1.653 | 1.485 | 1.631 | 1.618 | 1.442 | ||
| MP2=FULL | 1.440 | |||||||||
| MP3 | 1.429 | |||||||||
| MP3=FULL | 1.427 | |||||||||
| MP4 | 1.449 | |||||||||
| MP4=FULL | 1.447 | |||||||||
| B2PLYP | 1.444 | |||||||||
| B2PLYP=FULL | 1.443 | |||||||||
| B2PLYP=FULLultrafine | 1.443 | |||||||||
| Configuration interaction | CID | 1.420 | ||||||||
| CISD | 1.421 | |||||||||
| Quadratic configuration interaction | QCISD | 1.437 | ||||||||
| QCISD(T) | 1.443 | |||||||||
| QCISD(T)=FULL | 1.441 | |||||||||
| Coupled Cluster | CCD | 1.432 | ||||||||
| CCSD | 1.435 | |||||||||
| CCSD=FULL | 1.433 | |||||||||
| CCSD(T) | 1.442 | |||||||||
| CCSD(T)=FULL | 1.440 |