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

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 PM3 1.471
PM6 1.421
composite G2 1.436
G3 1.436
G3B3 1.487
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 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             1.473     1.460  
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                          
PBE1PBE         1.476                          
HSEh1PBE         1.477                          
TPSSh         1.471   1.472             1.462        
Moller Plesset perturbation MP2   1.671 1.521 1.656 1.478 1.506 1.509 1.493 1.493 1.477   1.509 1.517 1.465   1.527   1.471
MP2=FULL   1.672     1.477 1.504 1.507 1.492         1.516 1.463   1.525   1.467
MP3         1.474   1.462                      
MP3=FULL         1.461   1.462                      
MP4         1.526                 1.499        
B2PLYP         1.497                 1.463        
B2PLYP=FULLultrafine         1.497                          
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 MP2 1.660 1.520 1.657 1.519 1.656 1.648
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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