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Geometry Comparison

SSO (Disulfur monoxide)


distance is atom 1 (O) to atom 2 (S)

Experimental bond length is 1.456  Å

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Calculated bond length in Å
Methods with predefined basis sets
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

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 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

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
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
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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