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

Geometry Comparison

SeO2 (Selenium dioxide)


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

Experimental bond length is 1.607  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.605
PM6 1.603
composite G2 1.572
G3B3 1.626
G4 1.617

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
hartree fock HF 1.682 1.617 1.599 1.639 1.572 1.572 1.569 1.563 1.563 1.552 1.555 1.561 1.572 1.556 1.554 1.577  
density functional LSDA 1.732 1.668 1.651 1.698 1.628 1.628 1.624 1.621 1.621 1.603     1.632 1.610   1.634  
SVWN   1.668     1.628   1.624                    
BLYP 1.761 1.698 1.681 1.732 1.659 1.659 1.655 1.655 1.655 1.632     1.665 1.642      
B1B95 1.724 1.659 1.640 1.685   1.616 1.612 1.610 1.610 1.593     1.619 1.596   1.618  
B3LYP 1.734 1.669 1.651 1.699 1.628 1.628 1.625 1.622 1.622 1.604   1.619 1.632 1.611   1.635 1.613
B3LYPultrafine                           1.611     1.617
B3PW91 1.730 1.665 1.646 1.691 1.621 1.621 1.618 1.615 1.615 1.598     1.625 1.605      
mPW1PW91 1.724 1.659 1.640 1.685 1.615 1.615 1.612 1.609 1.609 1.593     1.618 1.599      
M06-2X         1.605                        
PBEPBE 1.754               1.643 1.622             1.632
PBEPBEultrafine         1.647                        
PBE1PBE         1.615                        
HSEh1PBE         1.617                        
TPSSh         1.637   1.633             1.617      
Moller Plesset perturbation MP2 1.742 1.693 1.675 1.716 1.649 1.645 1.644 1.634 1.634 1.616   1.634 1.646 1.622   1.655  
MP2=FULL 1.742 1.693 1.675 1.715 1.647 1.643 1.642 1.634 1.634 1.608     1.645 1.618   1.654  
MP3             1.616                    
MP3=FULL         1.613   1.609                    
MP4   1.727     1.674                 1.644      
B2PLYP         1.641                 1.622      
B2PLYP=FULLultrafine         1.641                        
Configuration interaction CID         1.600                        
CISD         1.603                        
Quadratic configuration interaction QCISD   1.688 1.664 1.724 1.628 1.628   1.615 1.615 1.597     1.628 1.599      
QCISD(T)         1.643                 1.614      
Coupled Cluster CCD 1.734 1.659 1.641 1.685 1.614 1.614   1.600 1.600 1.587     1.612        
CCSD         1.621                        
CCSD(T)         1.639                 1.611      

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 1.658   1.658   1.656 1.647
density functional B1B95 1.708          
B3LYP 1.719   1.719   1.716 1.708
Moller Plesset perturbation MP2 1.734   1.736   1.737 1.729
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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