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IV.D.1. (XII.C.1.)

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 PM3 1.468
PM6 1.450
composite G3 1.437
G3B3 1.470
G4 1.444
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
hartree fock HF 1.851 1.592 1.438 1.664 1.437 1.437 1.439 1.430 1.430 1.415 1.411 1.444 1.452 1.424 1.458 1.425
density functional LSDA 1.605 1.579 1.464 1.623 1.467 1.468 1.471 1.461 1.461 1.444     1.483 1.454 1.490  
SVWN   1.580     1.467   1.471                  
BLYP 1.639 1.610 1.488 1.658 1.490 1.491 1.495 1.485 1.485 1.466     1.507 1.477 1.515  
B1B95 1.619 1.585 1.459 1.633 1.458 1.461 1.464 1.454 1.454 1.440     1.476 1.446 1.481  
B3LYP 1.631 1.594 1.468 1.644 1.470 1.470 1.474 1.464   1.447 1.443 1.479 1.486 1.457    
B3LYPultrafine         1.470   1.474             1.457   1.451
B3PW91   1.588 1.465 1.637 1.466 1.466 1.468 1.459   1.444     1.481 1.453 1.488  
mPW1PW91   1.585   1.634 1.462 1.462 1.464 1.455 1.455 1.440     1.477   1.484  
M06-2X         1.459                      
PBEPBE   1.601     1.483 1.483 1.486 1.477 1.477 1.461 1.456   1.499 1.470    
PBEPBEultrafine         1.483                      
PBE1PBE         1.462                      
HSEh1PBE         1.462                      
TPSSh         1.639   1.640             1.634    
Moller Plesset perturbation MP2   1.580 1.465 1.632 1.631 1.469 1.474 1.457 1.456     1.474 1.479 1.626    
MP2=FULL         1.630 1.467 1.472 1.456           1.624    
MP3         1.460   1.633                  
MP3=FULL         1.634   1.634                  
B2PLYP         1.470                 1.632    
B2PLYP=FULLultrafine         1.470                      
Configuration interaction CID         1.450                      
CISD         1.451                      
Quadratic configuration interaction QCISD   1.609             1.455              
Coupled Cluster CCD         1.462                      

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 1.711 1.452 1.695 1.451 1.666 1.653
density functional B1B95 1.656 1.476        
B3LYP 1.676 1.486 1.671 1.485 1.643 1.633
Moller Plesset perturbation MP2 1.661 1.486 1.653 1.485 1.631 1.618
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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