![]() |
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 2.530 Å
Display Options |
---|
semi-empirical | AM1 | dnf |
---|---|---|
PM3 | 1.750 | |
PM6 | 1.925 | |
composite | G2 | 2.506 |
G3 | 2.565 | |
G3B3 | 2.582 | |
G4 | 2.569 | |
CBS-Q | 2.513 |
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 2.145 | 2.640 | 2.534 | 2.568 | 2.504 | 2.504 | 2.516 | 2.570 | 2.570 | 2.475 | 2.567 | 2.567 | 2.564 | 2.569 | 2.568 | 2.578 | 2.572 | 2.568 | 2.579 | 2.572 |
ROHF | 2.640 | 2.534 | 2.568 | 2.504 | 2.504 | 2.516 | 2.570 | 2.570 | 2.567 | 2.567 | 2.564 | 2.569 | 2.568 | 2.578 | 2.572 | 2.568 | 2.579 | 2.572 | |||
density functional | LSDA | 2.014 | 2.499 | 2.519 | 2.469 | 2.469 | 2.477 | 2.525 | 2.525 | 2.434 | 2.525 | 2.532 | 2.519 | 2.537 | 2.520 | ||||||
BLYP | 2.041 | 2.641 | 2.578 | 2.611 | 2.562 | 2.562 | 2.575 | 2.621 | 2.621 | 2.519 | 2.612 | 2.620 | 2.626 | 2.615 | 2.634 | 2.617 | 2.634 | 2.617 | |||
B1B95 | dnf | 2.525 | 2.525 | 2.547 | 2.490 | 2.490 | 2.500 | 2.552 | 2.552 | 2.457 | 2.545 | 2.552 | 2.552 | 2.550 | 2.560 | 2.552 | 2.560 | 2.552 | |||
B3LYP | 1.877 | 2.183 | 2.548 | 2.580 | 2.526 | 2.526 | 2.538 | 2.586 | 2.586 | 2.489 | 2.578 | 2.585 | 2.588 | 2.581 | 2.582 | 2.597 | 2.583 | 2.582 | 2.597 | 2.583 | |
B3LYPultrafine | 2.183 | 2.526 | 2.526 | 2.538 | 2.586 | 2.489 | 2.578 | 2.585 | 2.588 | 2.581 | 2.597 | 2.583 | 2.597 | 2.583 | |||||||
B3PW91 | 1.880 | 2.176 | 2.537 | 2.559 | 2.505 | 2.505 | 2.514 | 2.564 | 2.564 | 2.469 | 2.556 | 2.563 | 2.566 | 2.561 | 2.573 | 2.562 | 2.573 | 2.562 | |||
mPW1PW91 | 2.052 | 2.615 | 2.531 | 2.553 | 2.497 | 2.497 | 2.507 | 2.557 | 2.557 | 2.463 | 2.549 | 2.556 | 2.557 | 2.553 | 2.566 | 2.555 | 2.566 | 2.555 | |||
M06-2X | 2.052 | 2.604 | 2.527 | 2.565 | 2.502 | 2.502 | 2.512 | 2.568 | 2.568 | 2.475 | 2.563 | 2.571 | 2.565 | 2.569 | 2.576 | 2.572 | 2.576 | 2.572 | |||
PBEPBE | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | dnf | |||
PBEPBEultrafine | 2.629 | 2.528 | 2.528 | 2.538 | 2.587 | 2.488 | 2.577 | 2.587 | 2.590 | 2.583 | 2.597 | 2.584 | 2.597 | 2.584 | |||||||
PBE1PBE | 2.050 | 2.531 | 2.531 | 2.553 | 2.497 | 2.497 | 2.506 | 2.556 | 2.556 | 2.462 | 2.549 | 2.556 | 2.557 | 2.554 | 2.565 | 2.555 | 2.565 | 2.555 | |||
HSEh1PBE | 1.878 | 2.616 | 2.532 | 2.556 | 2.500 | 2.500 | 2.510 | 2.559 | 2.559 | 2.465 | 2.552 | 2.559 | 2.561 | 2.557 | 2.569 | 2.558 | 2.569 | 2.558 | |||
TPSSh | 1.884 | dnf | 2.542 | dnf | 2.507 | 2.507 | 2.516 | 2.567 | 2.567 | dnf | 2.558 | 2.566 | 2.569 | 2.562 | 2.563 | 2.576 | 2.564 | 2.562 | 2.576 | 2.564 | |
wB97X-D | 2.039 | 2.593 | 2.515 | 2.537 | 2.484 | 2.484 | 2.494 | 2.185 | 2.185 | 2.452 | 2.536 | 2.541 | 2.542 | 2.541 | 2.541 | 2.552 | 2.543 | 2.541 | 2.552 | 2.543 | |
B97D3 | 2.081 | 2.660 | 2.579 | 2.601 | 2.549 | 2.549 | 2.561 | 2.611 | 2.611 | 2.509 | dnf | dnf | 2.613 | dnf | 2.607 | 2.621 | 2.607 | 2.605 | 2.621 | 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 2.052 | 2.651 | 2.520 | 2.586 | 2.520 | 2.520 | 2.533 | 2.575 | 2.575 | 2.476 | 2.566 | 2.530 | 2.547 | 2.510 | 2.511 | 2.568 | 2.515 | 2.505 | 2.569 | 2.513 |
MP2=FULL | 2.052 | 2.649 | 2.513 | 2.582 | 2.497 | 2.497 | 2.510 | 2.544 | 2.544 | 2.409 | 2.519 | 2.529 | 2.540 | 2.481 | 2.500 | 2.561 | 2.483 | 2.486 | 2.562 | 2.479 | |
ROMP2 | 1.978 | 2.520 | 2.520 | 2.587 | 2.519 | 2.519 | 2.533 | 2.575 | 2.575 | 2.476 | 2.566 | 2.530 | 2.547 | 2.510 | 2.568 | 2.569 | 2.514 | ||||
MP3 | 2.523 | 2.537 | 2.544 | 2.552 | 2.523 | ||||||||||||||||
MP3=FULL | 2.505 | 2.518 | 2.548 | 2.547 | 2.505 | ||||||||||||||||
MP4 | 2.669 | 2.531 | 2.586 | 2.542 | 2.559 | dnf | 2.581 | 2.524 | |||||||||||||
MP4=FULL | 2.667 | 2.510 | 2.556 | 2.551 | 2.489 | 2.574 | 2.493 | ||||||||||||||
B2PLYP | 2.093 | 2.634 | 2.535 | 2.581 | 2.520 | 2.520 | 2.533 | 2.579 | 2.579 | 2.481 | 2.572 | 2.562 | 2.570 | 2.554 | 2.583 | 2.557 | 2.584 | 2.557 | |||
B2PLYP=FULL | 2.093 | 2.633 | 2.533 | 2.579 | 2.511 | 2.511 | 2.524 | 2.568 | 2.568 | 2.458 | 2.554 | 2.562 | 2.567 | 2.545 | 2.581 | 2.547 | 2.581 | 2.546 | |||
B2PLYP=FULLultrafine | 2.093 | 2.633 | 2.533 | 2.579 | 2.511 | 2.511 | 2.524 | 2.568 | 2.568 | 2.458 | 2.554 | 2.562 | 2.567 | 2.545 | 2.581 | 2.547 | 2.581 | 2.546 | |||
Configuration interaction | CID | 2.653 | 2.523 | 2.587 | 2.518 | 2.573 | 2.562 | 2.551 | 2.521 | 2.572 | 2.524 | ||||||||||
CISD | 2.658 | 2.524 | 2.592 | 2.520 | 2.576 | 2.563 | 2.553 | 2.520 | 2.573 | 2.523 | |||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2.669 | 2.528 | 2.603 | 2.526 | 2.526 | 2.540 | 2.582 | 2.582 | 2.475 | 2.568 | 2.546 | 2.558 | 2.520 | 2.579 | 2.525 | 2.580 | 2.524 | |||
QCISD(T) | 2.531 | 2.588 | 2.572 | 2.551 | 2.563 | 2.521 | 2.583 | 2.528 | 2.584 | 2.527 | |||||||||||
QCISD(T)=FULL | 2.511 | 2.522 | 2.537 | 2.557 | 2.498 | 2.517 | 2.576 | 2.501 | 2.505 | 2.577 | 2.498 | ||||||||||
QCISD(TQ) | 2.531 | 2.544 | 2.564 | 2.525 | dnf | 2.584 | 2.531 | dnf | |||||||||||||
QCISD(TQ)=FULL | 2.511 | 2.523 | 2.557 | dnf | dnf | 2.578 | dnf | dnf | |||||||||||||
Coupled Cluster | CCD | 2.660 | 2.524 | 2.594 | 2.521 | 2.521 | 2.535 | 2.577 | 2.577 | 2.473 | 2.565 | 2.542 | 2.553 | 2.520 | 2.575 | 2.525 | 2.576 | 2.524 | |||
CCSD | 2.524 | 2.524 | 2.538 | 2.580 | 2.580 | 2.474 | 2.567 | 2.545 | 2.556 | 2.520 | 2.521 | 2.577 | 2.526 | 2.517 | 2.578 | 2.525 | |||||
CCSD=FULL | 2.505 | 2.417 | 2.534 | 2.547 | 2.550 | 2.498 | 2.515 | 2.571 | 2.500 | 2.503 | 2.572 | 2.497 | |||||||||
CCSD(T) | 2.530 | 2.530 | 2.543 | 2.586 | 2.586 | 2.477 | 2.572 | 2.549 | 2.562 | 2.521 | 2.524 | 2.582 | 2.528 | 2.520 | 2.583 | 2.527 | |||||
CCSD(T)=FULL | 2.509 | 2.536 | 2.551 | 2.555 | 2.498 | 2.517 | 2.575 | 2.501 | 2.505 | 2.576 | 2.498 | ||||||||||
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 | 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 | 2.597 | 2.597 | 2.297 | 2.303 | 2.560 | 2.564 | |||
ROHF | 2.560 | 2.564 | ||||||||
density functional | LSDA | 2.524 | ||||||||
BLYP | dnf | 2.612 | ||||||||
B1B95 | 2.553 | 2.546 | ||||||||
B3LYP | 2.623 | 2.623 | 2.246 | 2.244 | 2.584 | 2.578 | ||||
B3LYPultrafine | 2.584 | 2.578 | ||||||||
B3PW91 | 2.563 | 2.557 | ||||||||
mPW1PW91 | 2.555 | 2.550 | ||||||||
M06-2X | 2.574 | 2.566 | ||||||||
PBEPBE | dnf | dnf | ||||||||
PBEPBEultrafine | dnf | 2.579 | ||||||||
PBE1PBE | 2.555 | 2.550 | ||||||||
HSEh1PBE | 2.558 | 2.553 | ||||||||
TPSSh | 2.566 | 2.559 | ||||||||
wB97X-D | 2.206 | 2.206 | 2.240 | 2.242 | 2.542 | 2.536 | ||||
B97D3 | dnf | 2.602 | ||||||||
Moller Plesset perturbation | MP2 | 2.564 | 2.564 | 2.199 | 2.211 | 2.503 | 2.513 | |||
MP2=FULL | 2.489 | 2.507 | ||||||||
ROMP2 | 2.503 | 2.513 | ||||||||
MP3 | 2.517 | |||||||||
MP3=FULL | 2.508 | |||||||||
MP4 | 2.511 | |||||||||
MP4=FULL | 2.497 | |||||||||
B2PLYP | 2.552 | 2.552 | ||||||||
B2PLYP=FULL | 2.548 | 2.550 | ||||||||
B2PLYP=FULLultrafine | 2.548 | 2.550 | ||||||||
Configuration interaction | CID | 2.513 | 2.522 | |||||||
CISD | 2.512 | 2.521 | ||||||||
Quadratic configuration interaction | QCISD | 2.513 | 2.524 | |||||||
QCISD(T) | 2.515 | 2.527 | ||||||||
QCISD(T)=FULL | 2.503 | 2.524 | ||||||||
Coupled Cluster | CCD | 2.513 | 2.523 | |||||||
CCSD | 2.513 | 2.525 | ||||||||
CCSD=FULL | 2.503 | 2.521 | ||||||||
CCSD(T) | 2.515 | 2.527 | ||||||||
CCSD(T)=FULL | 2.503 | 2.523 |