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Geometry Comparison

SO (Sulfur monoxide)


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

Experimental bond length is 1.500  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.460
PM3 1.462
PM6 1.456
composite G2 1.465
G3 1.465
G3B3 1.518
G3MP2 1.466
G4 1.497
CBS-Q 1.462

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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1.534 1.565 1.483 1.577 1.465 1.465 1.462 1.458 1.458 1.447 1.440 1.466 1.475 1.450 1.443 1.476 1.449 1.442 1.458 1.442 1.440 1.441 1.474 1.444 1.439 1.442 1.476 1.449
ROHF   1.565 1.483 1.577 1.465 1.465 1.462 1.458 1.458   1.440 1.466 1.475 1.450 1.443 1.476 1.449 1.442 1.460 1.434 1.431 1.441 1.467 1.435 1.430 1.442 1.476 1.449
density functional LSDA 1.608 1.535 1.535 1.639 1.517 1.517 1.515 1.511 1.511 1.497   1.517 1.530 1.500   1.528 1.499   1.508 1.488 1.485 1.488 1.526 1.490 1.485 1.490    
BLYP 1.631 1.654 1.566 1.669 1.545 1.545 1.543 1.540 1.540 1.523 1.514 1.546 1.557 1.527   1.555 1.526   1.536 1.514 1.511 1.515 1.553 1.515 1.510 1.516 1.554 1.526
B1B95 1.589 1.523 1.523 1.622 1.503 1.503 1.501 1.498 1.498 1.486 dnf 1.504 1.515 1.488 1.481 1.514 1.487 1.480 1.496 1.479 1.476 1.478 1.512 1.479 1.475 1.479 1.514 1.487
B3LYP 1.602 1.624 1.538 1.638 1.518 1.518 1.515 1.512 1.512 1.497 1.489 1.518 1.530 1.501 1.493 1.528 1.500 1.492 1.509 1.490 1.486 1.489 1.526 1.491 1.486 1.490 1.527 1.500
B3LYPultrafine   1.624     1.518 1.518 1.515 1.512   1.497 1.489 1.518 1.530 1.501   1.528 1.500   1.509 1.489 1.486 1.489 1.526 1.491 1.486 1.490 1.527 1.500
B3PW91 1.598 1.618 1.532 1.631 1.512 1.512 1.509 1.506 1.506 1.493 1.484 1.512 1.523 1.496   1.522 1.495   1.502 1.486 1.481 1.485 1.519 1.485 1.480 1.486 1.522 1.495
mPW1PW91 1.592 1.612 1.526 1.625 1.506 1.506 1.504 1.500 1.500 1.488 1.479 1.507 1.518 1.490   1.517 1.490   1.497 1.479 1.476 1.480 1.513 1.480 1.475 1.481 1.516 1.490
M06-2X 1.574 1.598 1.516 1.610 1.498 1.498 1.495 1.492 1.492 1.480 1.474 1.498 1.508 1.484   1.508 1.483   1.493 1.477 1.474 1.475 1.508 1.478 1.473 1.476 1.508 1.483
PBEPBE 1.622 1.644 1.556 1.659 1.535 1.535 1.533 1.530 1.530 1.516 1.507 1.536 1.547 1.519 1.511 1.545 1.518 1.510 1.525 1.505 1.502 1.507 1.542 1.506 1.501 1.508 1.545 1.517
PBEPBEultrafine   1.644     1.535 1.535 1.533 1.530   1.516 1.507 1.536 1.547 1.519   1.545 1.518   1.525 1.505 1.502 1.507 1.542 1.506 1.501 1.508 1.545 1.517
PBE1PBE 1.591 1.526 1.526 1.625 1.506 1.506 1.504 1.501 1.501 1.488 1.480 1.507 1.518 1.491   1.517 1.490   1.497 1.479 1.476 1.480 1.514 1.480 1.475 1.481 1.517 1.490
HSEh1PBE 1.592 1.613 1.527 1.627 1.507 1.507 1.505 1.502 1.502 1.489 1.480 1.508 1.519 1.492   1.518 1.491   1.498 1.480 1.477 1.481 1.515 1.481 1.476 1.482 1.518 1.491
TPSSh 1.608 1.630 1.544 1.643 1.522 1.522 1.519 1.516 1.516 1.502 1.494 1.522 1.534 1.505 1.497 1.532 1.504 1.497 1.512 1.492 1.489 1.494 1.529 1.493 1.488 1.495 1.532 1.504
wB97X-D 1.588 1.605 1.520 1.618 1.501 1.501 1.498 1.495 1.495 1.483 1.475 1.501 1.512 1.486 1.478 1.511 1.485 1.478 1.494 1.476 1.474 1.475 1.510 1.477 1.473 1.476 1.511 1.485
B97D3 1.624 1.642 1.553 1.657 1.532 1.532 1.529 1.526 1.526 1.511 1.502 1.532 1.544 1.514 1.506 1.542 1.513 1.505 1.525 1.503 1.500 1.502 1.542 1.504 1.499 1.503 1.541 1.513
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 cc-pV(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.667 1.700 1.586 1.760 1.553 1.553 1.551 1.540 1.540 1.524 1.512 1.552 1.568 1.526 1.515 1.570 1.527 1.515 1.517 1.515 1.486 1.516 1.535 1.492 1.484 1.516 1.569 1.527
MP2=FULL 1.667 1.700 1.586 1.760 1.551 1.551 1.549 1.539 1.539 1.519 1.510 1.552 1.566 1.523 1.513 1.568 1.522 1.512 1.516 1.512 1.483 1.511 1.534 1.490 1.481 1.514 1.566 1.521
ROMP2 dnf 1.586 1.586 1.760 1.553 1.553 1.551 1.540 1.540 1.524 1.512 1.553 1.568 1.527   1.571     1.541 1.509 1.503 1.509 1.560 1.510 1.502 1.510 1.570 1.527
MP3         1.517   1.500         1.503 1.517 1.483         1.498 1.474 1.468 1.482 1.514 1.474 1.467 1.482    
MP3=FULL         1.500   1.497         1.503 1.516 1.480         1.496 1.471 1.466 1.477 1.513 1.472 1.464 1.480    
MP4   1.691     1.555     1.519 1.545     1.531 1.543 1.509   1.547 1.510   1.522 1.523 1.493 1.525 1.540 1.500 1.492 1.525    
MP4=FULL   1.629     1.527       1.519       1.541 1.506   1.545 1.505   1.521 1.496 1.491 1.519 1.539 1.498 1.490 1.523    
B2PLYP 1.623 1.658 1.555 1.680 1.531 1.531 1.529 1.523 1.523 1.508 1.499 1.533 1.544 1.512   1.545 1.512   1.514 1.493 1.490 1.501 1.532 1.494 1.489 1.502 1.544 1.512
B2PLYP=FULL 1.623 1.658 1.555 1.680 1.531 1.531 1.529 1.523 1.523 1.507 1.499 1.532 1.544 1.511   1.544 1.510   1.514 1.492 1.489 1.500 1.532 1.493 1.488 1.501 1.544 1.510
B2PLYP=FULLultrafine 1.623 1.658 1.555 1.680 1.531 1.531 1.529 1.523 1.523 1.507 1.499 1.532 1.544 1.511   1.544 1.510   1.514 1.492 1.489 1.500 1.532 1.493 1.488 1.501 1.544 1.510
Configuration interaction CID   1.628 1.533 1.646 1.507     1.493     1.469   1.517 1.481         1.489 1.465 1.459 1.471 1.505 1.466 1.458 1.472 1.516 1.480
CISD   1.634 1.536 1.652 1.510     1.497     1.472   1.520 1.484         1.493 1.469 1.463 1.474 1.509 1.469 1.461 1.474 1.520 1.483
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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.660 1.555 1.680 1.528 1.528 1.525 1.515 1.515 1.500 1.489 1.526 1.540 1.501   1.541 1.501   1.492 1.492 1.476 1.492 1.523 1.482 1.475 1.492 1.540 1.501
QCISD(T)         1.541     1.528     1.503 1.540 1.554 1.516   1.556 1.516   1.516 1.506 1.487 1.506 1.533 1.493 1.485 1.506 1.555 1.516
QCISD(T)=FULL         1.539   1.536       1.500   1.553 1.512 1.502 1.554 1.511 1.501 1.514 1.489 1.484 1.501 1.532 1.491 1.483 1.504 1.552 1.510
Coupled Cluster CCD   1.647 1.548 1.668 1.521 1.521 1.518 1.507 1.507 1.494 1.482 1.518 1.532 1.494   1.533 1.494   1.488 1.475 1.469 1.485 1.515 1.475 1.467 1.485 1.532 1.494
CCSD         1.526 1.526 1.523 1.512 1.512 1.498 1.487 1.523 1.537 1.499 1.487 1.538 1.499 1.487 1.504 1.489 1.474 1.489 1.521 1.481 1.473 1.489 1.537 1.499
CCSD=FULL         1.524         1.494 1.484 1.522 1.536 1.496 1.485 1.536 1.494 1.484 1.503 1.477 1.472 1.484 1.520 1.478 1.470 1.487 1.535 1.493
CCSD(T)   1.644     1.540 1.540 1.537 1.527 1.527 1.513 1.501 1.539 1.553 1.514 1.503 1.555 1.515 1.503 1.515 1.504 1.485 1.505 1.532 1.491 1.484 1.505 1.554 1.515
CCSD(T)=FULL         1.538           1.499 1.538 1.552 1.511 1.500 1.552 1.510 1.500 1.513 1.501 1.483 1.500 1.531 1.489 1.481 1.503 1.551 1.509
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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ 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 1.578 1.473 1.576 1.472 1.567 1.558     1.442
ROHF                 1.442
density functional BLYP                 1.516
B1B95 1.634 1.518             1.479
B3LYP 1.644 1.527 1.640 1.525 1.633 1.620     1.491
B3LYPultrafine                 1.491
B3PW91                 1.486
mPW1PW91                 1.481
M06-2X                 1.475
PBEPBE                 1.509
PBEPBEultrafine                 1.509
PBE1PBE                 1.482
HSEh1PBE                 1.482
TPSSh                 1.495
wB97X-D 1.625 1.512 1.622 1.510 1.613 1.600     1.476
B97D3                 1.504
Moller Plesset perturbation MP2 1.774 1.563 1.767 1.562 1.757 1.745     1.516
MP2=FULL                 1.514
ROMP2                 1.516
B2PLYP                 1.502
B2PLYP=FULL                 1.501
B2PLYP=FULLultrafine                 1.501
Configuration interaction CID                 1.472
CISD                 1.475
Quadratic configuration interaction QCISD                 1.492
QCISD(T)                 1.506
QCISD(T)=FULL                 1.504
Coupled Cluster CCD                 1.486
CCSD                 1.490
CCSD=FULL                 1.487
CCSD(T)                 1.505
CCSD(T)=FULL                 1.503
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.