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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 1.456 Å
| Display Options |
|---|
| semi-empirical | AM1 | 1.550 |
|---|---|---|
| PM3 | 1.471 | |
| PM6 | 1.421 | |
| composite | G2 | 1.436 |
| G3 | 1.436 | |
| G3B3 | 1.487 | |
| G3MP2 | 1.436 | |
| G4 | 1.455 | |
| CBS-Q | 1.433 |
| 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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.570 | 1.551 | 1.445 | 1.583 | 1.436 | 1.436 | 1.437 | 1.429 | 1.429 | 1.418 | 1.413 | 1.442 | 1.449 | 1.424 | 1.417 | 1.454 | 1.425 | 1.417 | 1.413 | 1.454 | 1.425 |
| density functional | LSDA | 1.620 | 1.603 | 1.496 | 1.630 | 1.489 | 1.489 | 1.491 | 1.483 | 1.483 | 1.466 | 1.504 | 1.474 | 1.507 | ||||||||
| BLYP | 1.649 | 1.632 | 1.524 | 1.662 | 1.514 | 1.514 | 1.517 | 1.509 | 1.509 | 1.490 | 1.485 | 1.521 | 1.530 | 1.499 | 1.534 | 1.501 | 1.533 | 1.501 | ||||
| B1B95 | 1.612 | 1.482 | 1.482 | 1.618 | 1.473 | 1.473 | 1.475 | 1.467 | 1.467 | 1.454 | 1.449 | 1.479 | 1.488 | 1.461 | 1.492 | 1.462 | 1.492 | 1.462 | ||||
| B3LYP | 1.626 | 1.605 | 1.496 | 1.633 | 1.487 | 1.487 | 1.489 | 1.481 | 1.481 | 1.465 | 1.460 | 1.494 | 1.502 | 1.473 | 1.465 | 1.506 | 1.474 | 1.465 | 1.460 | 1.505 | 1.474 | |
| B3LYPultrafine | 1.605 | 1.487 | 1.487 | 1.489 | 1.481 | 1.465 | 1.460 | 1.494 | 1.502 | 1.473 | 1.506 | 1.474 | 1.505 | 1.474 | ||||||||
| B3PW91 | 1.620 | 1.600 | 1.492 | 1.627 | 1.482 | 1.482 | 1.483 | 1.476 | 1.476 | 1.461 | 1.456 | 1.488 | 1.496 | 1.468 | 1.500 | 1.469 | 1.499 | 1.469 | ||||
| mPW1PW91 | 1.614 | 1.594 | 1.486 | 1.621 | 1.476 | 1.476 | 1.478 | 1.470 | 1.470 | 1.456 | 1.451 | 1.482 | 1.491 | 1.463 | 1.495 | 1.464 | 1.494 | 1.464 | ||||
| M06-2X | 1.600 | 1.583 | 1.477 | 1.608 | 1.468 | 1.468 | 1.469 | 1.462 | 1.462 | 1.449 | 1.446 | 1.474 | 1.481 | 1.457 | 1.486 | 1.459 | 1.485 | 1.459 | ||||
| PBEPBE | 1.638 | 1.622 | 1.516 | 1.652 | 1.505 | 1.505 | 1.507 | 1.500 | 1.500 | 1.484 | 1.478 | 1.512 | 1.520 | 1.491 | 1.524 | 1.493 | 1.524 | 1.493 | ||||
| PBEPBEultrafine | 1.622 | 1.505 | 1.505 | 1.507 | 1.500 | 1.484 | 1.478 | 1.512 | 1.520 | 1.491 | 1.524 | 1.493 | 1.524 | 1.493 | ||||||||
| PBE1PBE | 1.613 | 1.486 | 1.486 | 1.620 | 1.476 | 1.476 | 1.478 | 1.470 | 1.470 | 1.457 | 1.451 | 1.483 | 1.491 | 1.463 | 1.495 | 1.465 | 1.494 | 1.465 | ||||
| HSEh1PBE | 1.614 | 1.595 | 1.487 | 1.622 | 1.478 | 1.478 | 1.479 | 1.472 | 1.472 | 1.457 | 1.452 | 1.484 | 1.492 | 1.464 | 1.496 | 1.465 | 1.496 | 1.465 | ||||
| TPSSh | 1.629 | 1.611 | 1.503 | 1.638 | 1.491 | 1.491 | 1.493 | 1.486 | 1.486 | 1.470 | 1.465 | 1.497 | 1.506 | 1.477 | 1.469 | 1.510 | 1.478 | 1.469 | 1.509 | 1.478 | ||
| wB97X-D | 1.611 | 1.587 | 1.478 | 1.613 | 1.471 | 1.471 | 1.472 | 1.465 | 1.465 | 1.452 | 1.447 | 1.476 | 1.484 | 1.458 | 1.451 | 1.489 | 1.459 | 1.451 | 1.488 | 1.459 | ||
| B97D3 | 1.640 | 1.620 | 1.514 | 1.649 | 1.502 | 1.502 | 1.504 | 1.496 | 1.496 | 1.479 | 1.473 | 1.508 | 1.517 | 1.486 | 1.478 | 1.521 | 1.488 | 1.478 | 1.520 | 1.487 | ||
| 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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.633 | 1.671 | 1.521 | 1.656 | 1.506 | 1.506 | 1.509 | 1.493 | 1.493 | 1.477 | 1.471 | 1.509 | 1.518 | 1.483 | 1.474 | 1.527 | 1.487 | 1.475 | 1.471 | 1.526 | 1.487 |
| MP2=FULL | 1.632 | 1.672 | 1.520 | 1.656 | 1.504 | 1.504 | 1.507 | 1.493 | 1.493 | 1.473 | 1.468 | 1.509 | 1.516 | 1.480 | 1.472 | 1.525 | 1.483 | 1.472 | 1.467 | 1.523 | 1.483 | |
| MP3 | 1.474 | 1.462 | ||||||||||||||||||||
| MP3=FULL | 1.461 | 1.462 | ||||||||||||||||||||
| MP4 | 1.526 | 1.499 | ||||||||||||||||||||
| B2PLYP | 1.644 | 1.638 | 1.511 | 1.664 | 1.498 | 1.498 | 1.500 | 1.490 | 1.490 | 1.473 | 1.467 | 1.504 | 1.513 | 1.480 | 1.519 | 1.483 | 1.518 | 1.483 | ||||
| B2PLYP=FULL | 1.644 | 1.638 | 1.511 | 1.664 | 1.497 | 1.497 | 1.500 | 1.490 | 1.490 | 1.472 | 1.466 | 1.504 | 1.513 | 1.479 | 1.518 | 1.482 | 1.517 | 1.482 | ||||
| B2PLYP=FULLultrafine | 1.644 | 1.638 | 1.511 | 1.664 | 1.497 | 1.497 | 1.500 | 1.490 | 1.490 | 1.472 | 1.466 | 1.504 | 1.512 | 1.479 | 1.518 | 1.482 | 1.517 | 1.482 | ||||
| Configuration interaction | CID | 1.601 | 1.474 | 1.620 | 1.465 | 1.453 | 1.432 | 1.476 | 1.444 | 1.482 | 1.446 | |||||||||||
| CISD | 1.604 | 1.477 | 1.629 | 1.467 | 1.455 | 1.434 | 1.479 | 1.446 | 1.485 | 1.448 | ||||||||||||
| 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 | cc-pV(T+d)Z | daug-cc-pVDZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.616 | 1.504 | dnf | 1.469 | 1.489 | 1.491 | 1.476 | 1.476 | 1.461 | 1.454 | 1.492 | 1.503 | 1.456 | 1.511 | 1.469 | 1.510 | 1.469 | ||||
| QCISD(T) | 1.501 | 1.488 | 1.466 | 1.505 | 1.516 | 1.479 | 1.524 | 1.483 | 1.523 | 1.483 | ||||||||||||
| QCISD(T)=FULL | 1.499 | 1.501 | 1.464 | 1.514 | 1.476 | 1.466 | 1.522 | 1.478 | 1.467 | 1.520 | 1.478 | |||||||||||
| Coupled Cluster | CCD | 1.620 | 1.487 | 1.635 | 1.465 | 1.478 | 1.481 | 1.465 | 1.465 | 1.452 | 1.445 | 1.481 | 1.490 | 1.457 | 1.499 | 1.460 | 1.497 | 1.460 | ||||
| CCSD | 1.483 | 1.483 | 1.486 | 1.471 | 1.471 | 1.456 | 1.450 | 1.486 | 1.496 | 1.462 | 1.451 | 1.505 | 1.464 | 1.452 | 1.503 | 1.464 | ||||||
| CCSD=FULL | 1.482 | 1.453 | 1.447 | 1.485 | 1.495 | 1.458 | 1.449 | 1.503 | 1.460 | 1.449 | 1.501 | 1.460 | ||||||||||
| CCSD(T) | 1.499 | 1.499 | 1.501 | 1.486 | 1.486 | 1.471 | 1.464 | 1.502 | 1.513 | 1.477 | 1.466 | 1.522 | 1.480 | 1.467 | 1.520 | 1.480 | ||||||
| CCSD(T)=FULL | 1.497 | 1.462 | 1.502 | 1.512 | 1.473 | 1.464 | 1.519 | 1.476 | 1.465 | 1.518 | 1.475 | |||||||||||
| 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 | cc-pV(T+d)Z | 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 | 1.593 | 1.449 | 1.589 | 1.448 | 1.573 | 1.559 | 1.415 | ||
| density functional | BLYP | 1.487 | ||||||||
| B1B95 | 1.634 | 1.491 | 1.450 | |||||||
| B3LYP | 1.647 | 1.500 | 1.642 | 1.499 | 1.628 | 1.614 | 1.461 | |||
| B3LYPultrafine | 1.461 | |||||||||
| B3PW91 | 1.457 | |||||||||
| mPW1PW91 | 1.452 | |||||||||
| M06-2X | 1.447 | |||||||||
| PBEPBE | 1.480 | |||||||||
| PBEPBEultrafine | 1.480 | |||||||||
| PBE1PBE | 1.453 | |||||||||
| HSEh1PBE | 1.453 | |||||||||
| TPSSh | 1.466 | |||||||||
| wB97X-D | 1.630 | 1.485 | 1.626 | 1.483 | 1.611 | 1.594 | 1.447 | |||
| B97D3 | 1.474 | |||||||||
| Moller Plesset perturbation | MP2 | 1.660 | 1.520 | 1.656 | 1.519 | 1.656 | 1.648 | 1.473 | ||
| MP2=FULL | 1.471 | |||||||||
| B2PLYP | 1.469 | |||||||||
| B2PLYP=FULL | 1.468 | |||||||||
| B2PLYP=FULLultrafine | 1.468 | |||||||||
| Configuration interaction | CID | 1.435 | ||||||||
| CISD | 1.436 | |||||||||
| Quadratic configuration interaction | QCISD | 1.456 | ||||||||
| QCISD(T) | 1.469 | |||||||||
| QCISD(T)=FULL | 1.467 | |||||||||
| Coupled Cluster | CCD | 1.448 | ||||||||
| CCSD | 1.452 | |||||||||
| CCSD=FULL | 1.450 | |||||||||
| CCSD(T) | 1.467 | |||||||||
| CCSD(T)=FULL | 1.464 |