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Geometry Comparison

C2H6O2S (Dimethyl sulfone)


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

Experimental bond length is 1.431  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.400
PM3 1.468
PM6 1.450
composite G2 1.437
G3 1.437
G3B3 1.470
G3MP2 1.437
G4 1.447
CBS-Q 1.435

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 1.851 1.592 1.438 1.664 1.437 1.437 1.438 1.430 1.430 1.415 1.411 1.444 1.452 1.424 1.458 1.425 1.412 1.425
density functional LSDA 1.605 1.579 1.464 1.623 1.468 1.468 1.471 1.461 1.461 1.444 1.440 1.475 1.483 1.454 1.490 1.456 1.439  
BLYP 1.639 1.610 1.488 1.658 1.647 1.491 1.495 1.485 1.485 1.466 1.462 1.500 1.507 1.477 1.515 1.480 1.461  
B1B95 1.619 1.585 1.459 1.633 1.458 1.461 1.464 1.454 1.454 1.440 1.434 1.466 1.476 1.446 1.481 1.448 1.433  
B3LYP 1.631 1.594 1.468 1.644 1.470 1.470 1.474 1.464 1.464 1.447 1.443 1.479 1.486 1.457 1.494 1.459 1.442  
B3LYPultrafine   1.594     1.470 1.470 1.474 1.464   1.447 1.443 1.479 1.486 1.457 1.494 1.459 1.442  
B3PW91 1.623 1.588 1.465 1.637 1.466 1.466 1.468 1.459 1.460 1.444 1.439 1.473 1.481 1.453 1.488 1.455 1.439  
mPW1PW91 1.622 1.585 1.461 1.634 1.462 1.462 1.464 1.455 1.455 1.440 1.436 1.469 1.477 1.449 1.484 1.451 1.435  
M06-2X 1.624 1.584 1.459 1.631 1.459 1.459 1.462 1.453 1.453 1.438 1.435 1.467 1.473 1.449 1.481 1.450 1.436  
PBEPBE 1.625 1.601 1.481 1.646 1.483 1.483 1.486 1.477 1.477 1.461 1.456 1.491 1.499 1.470 1.506 1.472 1.455  
PBEPBEultrafine   1.600     1.483 1.483 1.486 1.477   1.461 1.456 1.491 1.499 1.470 1.506 1.472 1.455  
PBE1PBE 1.619 1.461 1.461 1.633 1.462 1.462 1.464 1.455 1.455 1.441 1.436 1.470 1.477 1.449 1.484 1.451 dnf  
HSEh1PBE 1.621 1.585 1.461 1.634 1.462 1.463 1.465 1.456 1.456 1.441 1.437 1.470 1.478 1.450 1.485 1.452 1.436  
TPSSh 1.626 1.598 1.472 1.645 1.473 1.473 1.476 1.466 1.467 1.450 1.446 1.480 1.489 1.459 1.495 1.461 1.445  
wB97X-D 1.624 1.582 1.456 1.632 1.458 1.458 1.461 1.452 1.452 1.438 1.433 1.466 1.474 1.446 1.481 1.448 1.433  
B97D3 1.628 1.599 1.478 1.645 1.479 1.479 1.482 1.472 1.472 1.455 1.450 1.486 1.495 1.464 1.501 1.467 1.449 1.466
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1.665 1.580 1.465 1.632 1.631 1.469 1.474 1.631 1.456 1.445 1.441 1.474 1.479 1.453 1.495 1.458 1.440  
MP2=FULL 1.664 1.580 1.465 1.632 1.630 1.467 1.472 1.456 1.455 1.442 1.439 1.473 1.478 1.449 1.493 1.454 1.437  
MP3         1.460   1.459       1.428 1.462 1.470 1.440     1.428  
MP3=FULL   1.594 1.455 1.654 1.458 1.458 1.460 1.445 1.444 1.431 1.426 1.461 1.468 1.437 1.481 dnf 1.424  
MP4   1.593     1.476       1.464   1.448 1.483 1.487 1.459 1.504 1.465 1.447  
MP4=FULL   1.593     1.475       1.464   1.446   1.486 1.456 1.502 dnf 1.443  
B2PLYP 1.627 1.593 1.468 1.645 1.470 1.470 1.474 1.462 1.462 1.446 1.443 1.478 1.484 1.456 1.495 1.459 1.442  
B2PLYP=FULL 1.626 1.592 1.468 1.645 1.470 1.470 1.474 1.462 1.462 1.446 1.443 1.478 1.484 1.455 1.494 1.458 1.441  
B2PLYP=FULLultrafine 1.626 1.593 1.468 1.645 1.470 1.470 1.474 1.462 1.462 1.446 1.442 1.478 1.484 1.455 1.494 1.458 1.441  
Configuration interaction CID   1.587 1.450 1.647 1.450     1.439     1.418   1.461 1.431     1.419  
CISD   1.590 1.452 1.651 1.451     1.440     1.419   1.463 1.432     1.420  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.609 1.466 1.672 1.468 1.468 1.472 1.455 1.455 1.441 1.436 1.472 1.480 1.448 1.494 1.452 1.436  
QCISD(T)         1.473     1.461     1.442 dnf 1.484 1.454 1.500 1.459 1.441  
QCISD(T)=FULL         1.471   1.475       1.440   1.483 1.451 1.498 dnf 1.437  
Coupled Cluster CCD   1.593 1.458 1.652 1.634 1.461 1.465 1.449 1.448 1.435 1.430 1.465 1.472 1.443 1.485 1.446 1.430  
CCSD         1.466         1.439 1.434 1.470 1.477 1.446 1.491 dnf 1.434  
CCSD=FULL         1.464         1.436 1.432 1.469 1.476 1.443 1.488 dnf 1.430  
CCSD(T)         1.472 1.471 1.476 1.459 1.459 1.445 1.441 1.477 1.483 1.453 1.499 dnf 1.441  
CCSD(T)=FULL         1.470           1.439 1.476 1.482 1.449 1.496 dnf 1.437  
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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z 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 1.711 1.452 1.695 1.451 1.666 1.653     1.412
density functional LSDA                 1.440
BLYP                 1.462
B1B95 1.656 1.476             1.434
B3LYP 1.676 1.486 1.671 1.485 1.643 1.633     1.443
B3LYPultrafine                 1.443
B3PW91                 1.440
mPW1PW91                 1.436
M06-2X                 1.436
PBEPBE                 1.457
PBEPBEultrafine                 1.457
PBE1PBE                 1.437
HSEh1PBE                 1.437
TPSSh                 1.446
wB97X-D 1.670 1.474 1.664 1.473 1.633 1.619     1.434
B97D3                 1.450
Moller Plesset perturbation MP2 1.661 1.486 1.653 1.485 1.631 1.618     1.442
MP2=FULL                 1.440
MP3                 1.429
MP3=FULL                 1.427
MP4                 1.449
MP4=FULL                 1.447
B2PLYP                 1.444
B2PLYP=FULL                 1.443
B2PLYP=FULLultrafine                 1.443
Configuration interaction CID                 1.420
CISD                 1.421
Quadratic configuration interaction QCISD                 1.437
QCISD(T)                 1.443
QCISD(T)=FULL                 1.441
Coupled Cluster CCD                 1.432
CCSD                 1.435
CCSD=FULL                 1.433
CCSD(T)                 1.442
CCSD(T)=FULL                 1.440
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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