| |
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 1.562 Å
| Display Options |
|---|
| semi-empirical | PM3 | 1.404 |
|---|---|---|
| PM6 | 1.493 | |
| composite | G3 | 1.616 |
| G3B3 | 1.565 | |
| CBS-Q | 1.616 |
| 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-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.613 | 1.679 | 1.683 | 1.616 | 1.616 | 1.617 | 1.606 | 1.606 | 1.606 | 1.598 | 1.618 | 1.622 | 1.608 | 1.601 | 1.623 | 1.608 | 1.601 | 1.602 | 1.607 | |
| ROHF | 1.566 | 1.525 | 1.524 | 1.524 | 1.525 | 1.522 | 1.533 | 1.522 | |||||||||||||
| density functional | LSDA | 1.549 | 1.602 | 1.565 | 1.605 | 1.567 | 1.567 | 1.567 | 1.560 | 1.560 | 1.560 | 1.574 | 1.558 | 1.574 | |||||||
| BLYP | 1.563 | 1.618 | 1.581 | 1.623 | 1.586 | 1.583 | 1.584 | 1.577 | 1.577 | 1.575 | 1.589 | 1.574 | 1.590 | ||||||||
| B1B95 | 1.539 | 1.559 | 1.601 | 1.558 | 1.560 | 1.560 | 1.555 | 1.555 | 1.555 | 1.567 | 1.553 | 1.566 | |||||||||
| B3LYP | 1.669 | 1.603 | 1.564 | 1.606 | 1.565 | 1.565 | 1.566 | 1.560 | 1.558 | 1.552 | 1.563 | 1.572 | 1.558 | 1.554 | 1.573 | 1.558 | 1.554 | 1.553 | |||
| B3LYPultrafine | 1.565 | 1.562 | |||||||||||||||||||
| B3PW91 | 1.563 | 1.563 | 1.563 | 1.563 | 1.557 | 1.557 | 1.570 | 1.556 | 1.571 | ||||||||||||
| mPW1PW91 | 1.599 | 1.602 | 1.560 | 1.560 | 1.560 | 1.554 | 1.554 | 1.553 | 1.567 | 1.554 | 1.568 | ||||||||||
| M06-2X | 1.551 | 1.551 | 1.541 | ||||||||||||||||||
| PBEPBE | 1.615 | 1.579 | 1.579 | 1.579 | 1.573 | 1.573 | 1.572 | 1.566 | 1.585 | 1.571 | 1.571 | 1.567 | |||||||||
| PBEPBEultrafine | 1.579 | ||||||||||||||||||||
| PBE1PBE | 1.560 | ||||||||||||||||||||
| HSEh1PBE | 1.600 | 1.561 | 1.561 | 1.555 | |||||||||||||||||
| TPSSh | 1.571 | 1.571 | 1.565 | 1.565 | |||||||||||||||||
| wB97X-D | 1.558 | 1.559 | 1.560 | 1.554 | 1.558 | 1.560 | 1.555 | 1.555 | |||||||||||||
| B97D3 | 1.617 | 1.581 | 1.581 | 1.576 | 1.570 | 1.576 | 1.575 | 1.570 | 1.570 | ||||||||||||
| 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-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1.609 | 1.541 | 1.617 | 1.764 | 1.531 | 1.531 | 1.775 | 1.523 | 1.657 | 1.530 | 1.544 | 1.518 | 1.507 | 1.545 | 1.517 | 1.507 | 1.512 | |||
| MP2=FULL | 1.609 | 1.530 | 1.530 | 1.529 | 1.522 | 1.543 | 1.502 | 1.544 | 1.506 | ||||||||||||
| MP3 | 1.539 | 1.680 | |||||||||||||||||||
| MP3=FULL | 1.678 | 1.705 | |||||||||||||||||||
| MP4 | 1.536 | 1.531 | 1.527 | ||||||||||||||||||
| B2PLYP | 1.552 | 1.540 | |||||||||||||||||||
| B2PLYP=FULLultrafine | 1.552 | 1.561 | 1.547 | 1.547 | |||||||||||||||||
| Configuration interaction | CID | 1.550 | 1.543 | ||||||||||||||||||
| CISD | 1.559 | ||||||||||||||||||||
| 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-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1.628 | 1.571 | 1.572 | 1.567 | 1.567 | 1.585 | 1.565 | 1.560 | ||||||||||||
| QCISD(T) | 1.573 | ||||||||||||||||||||
| Coupled Cluster | CCD | 1.544 | 1.537 | ||||||||||||||||||
| CCSD | 1.566 | ||||||||||||||||||||
| CCSD(T) | 1.629 | 1.575 | 1.575 | 1.576 | 1.571 | 1.571 | 1.562 | 1.570 | 1.565 | ||||||||||||
| 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-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1.696 | 1.644 | 1.695 | 1.633 | 1.673 | 1.538 | |||
| density functional | B1B95 | 1.624 | ||||||||
| B3LYP | 1.624 | 1.588 | 1.622 | 1.581 | 1.602 | 1.558 | ||||
| PBEPBE | 1.571 | |||||||||
| Moller Plesset perturbation | MP2 | 1.645 | 1.567 | 1.633 | 1.548 | 1.611 | 1.775 |