Geometry Comparison
SSO (Disulfur monoxide)
distance is atom 1 (O) to atom 2 (S)
Experimental bond length is 1.456 Å
original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
| semi-empirical |
PM3 |
1.471 |
| PM6 |
1.421 |
| composite |
G2 |
1.436 |
| G3 |
1.436 |
| G3B3 |
1.487 |
| CBS-Q |
1.433 |
Calculated bond length in Å
Methods with standard basis sets
|
|
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 |
cc-pV(T+d)Z |
| hartree fock |
HF |
1.570 |
1.551 |
1.445 |
1.582 |
1.436 |
1.436 |
1.437 |
1.429 |
1.429 |
1.418 |
1.413 |
1.442 |
1.449 |
1.424 |
1.416 |
1.454 |
1.425 |
1.413 |
| 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 |
|
|
| SVWN |
|
1.603 |
|
|
1.489 |
|
1.491 |
|
|
|
|
|
|
|
|
|
|
|
| BLYP |
1.650 |
1.632 |
1.524 |
1.662 |
1.514 |
1.514 |
1.517 |
1.509 |
1.509 |
1.491 |
|
|
1.530 |
1.499 |
|
1.533 |
|
|
| B1B95 |
1.615 |
1.595 |
1.486 |
1.621 |
1.474 |
1.477 |
1.478 |
1.471 |
1.471 |
1.457 |
|
|
1.491 |
1.461 |
|
1.492 |
|
|
| B3LYP |
1.625 |
1.605 |
1.496 |
1.633 |
1.487 |
1.487 |
1.489 |
1.481 |
|
1.465 |
1.460 |
1.493 |
1.502 |
1.473 |
|
1.506 |
1.474 |
1.460 |
| B3LYPultrafine |
|
|
|
|
1.487 |
|
1.489 |
|
|
|
|
|
|
|
|
|
|
|
| B3PW91 |
|
1.600 |
1.492 |
1.627 |
1.482 |
1.482 |
1.483 |
1.476 |
|
1.462 |
|
|
1.496 |
1.468 |
|
1.500 |
|
|
| mPW1PW91 |
|
1.594 |
|
1.621 |
1.476 |
1.476 |
1.478 |
1.470 |
1.471 |
1.457 |
|
|
1.491 |
1.463 |
|
1.495 |
|
|
| M06-2X |
|
|
|
|
1.468 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| PBEPBE |
|
1.623 |
|
|
1.505 |
1.505 |
1.507 |
1.500 |
1.499 |
1.484 |
1.478 |
|
1.520 |
1.491 |
|
|
1.493 |
|
| PBEPBEultrafine |
|
|
|
|
1.505 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| HSEh1PBE |
|
|
|
|
1.477 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Moller Plesset perturbation |
MP2FC |
|
1.671 |
1.521 |
1.656 |
1.506 |
1.506 |
1.509 |
1.493 |
1.493 |
1.477 |
|
1.509 |
1.517 |
1.483 |
|
1.527 |
|
1.471 |
| MP2FU |
|
1.672 |
|
|
1.504 |
1.504 |
1.507 |
1.492 |
|
|
|
|
1.516 |
|
|
1.525 |
|
1.467 |
| MP3 |
|
|
|
|
1.474 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| MP4 |
|
|
|
|
1.526 |
|
|
|
|
|
|
|
|
1.499 |
|
|
|
|
| B2PLYP |
|
|
|
|
1.497 |
|
1.500 |
|
|
|
|
|
|
|
|
|
|
|
| Configuration interaction |
CID |
|
|
|
|
1.465 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CISD |
|
|
|
|
1.467 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Quadratic configuration interaction |
QCISD |
|
1.616 |
|
|
1.489 |
|
1.491 |
1.476 |
1.476 |
|
|
|
1.503 |
1.466 |
|
|
|
|
| QCISD(T) |
|
|
|
|
1.501 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| Coupled Cluster |
CCD |
|
|
|
|
1.478 |
|
|
|
|
|
|
|
1.490 |
|
|
|
|
|
| CCSD |
|
|
|
|
1.483 |
|
|
|
|
|
|
|
|
|
|
|
|
|
| CCSD(T) |
|
|
|
|
1.499 |
1.499 |
|
|
|
|
|
|
|
1.477 |
|
|
|
|
Calculated bond length in Å
Methods with effective core potentials (select basis sets)
|
|
CEP-31G |
CEP-31G* |
CEP-121G |
CEP-121G* |
LANL2DZ |
SDD |
| hartree fock |
HF |
1.593 |
1.450 |
1.589 |
1.448 |
1.574 |
1.559 |
| density functional |
B1B95 |
1.634 |
1.491 |
|
|
|
|
| B3LYP |
1.646 |
1.500 |
1.642 |
1.499 |
1.628 |
1.614 |
| Moller Plesset perturbation |
MP2FC |
1.660 |
1.520 |
1.657 |
1.519 |
1.656 |
1.648 |
Values that are outliers may reflect different atom numbering for
different levels of theory.
Please use the error
report form to report problems.
