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

Geometry Comparison

BS (boron sulfide)


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

Experimental bond length is 1.609  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM6 1.591
composite G2 1.605
G3 1.605
G3B3 1.622
G4 1.616
CBS-Q 1.608

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(T+d)Z
hartree fock HF 1.557 1.631 1.609 1.643 1.605 1.605 1.605 1.602 1.602 1.602 1.598 1.603 1.612 1.601 1.598 1.613 1.601 1.598 1.599
ROHF   1.629 1.605   1.602 1.602 1.602 1.600         1.609 1.599          
density functional LSDA 1.583 1.640 1.621 1.653 1.620 1.620 1.620 1.613 1.613 1.615     1.626 1.610   1.625      
SVWN   1.640     1.620   1.620                        
BLYP 1.597 1.657 1.636 1.671 1.636 1.636 1.636 1.630 1.630 1.631     1.641 1.626   1.640      
B1B95 1.577 1.638 1.618 1.650 1.615 1.617 1.616 1.612 1.612 1.613     1.623 1.608   1.621      
B3LYP 1.582 1.643 1.622 1.657 1.622 1.622 1.622 1.617   1.617 1.610 1.617 1.627 1.613 1.610 1.627 1.613 1.610 1.610
B3LYPultrafine         1.622                       1.612    
B3PW91   1.642 1.621 1.654 1.619 1.619 1.619 1.614   1.615     1.625 1.612   1.624      
mPW1PW91   1.639   1.651 1.616 1.616 1.616 1.612 1.612 1.612     1.622 1.609   1.622      
M06-2X         1.610                            
PBEPBE   1.653     1.631 1.631 1.631 1.626 1.626 1.627 1.620   1.637 1.623     1.623   1.620
PBEPBEultrafine         1.631                            
PBE1PBE         1.617                            
HSEh1PBE         1.617                            
TPSSh         1.622   1.622             1.616          
Moller Plesset perturbation MP2   1.652 1.622 1.666 1.614 1.614 1.614 1.614 1.613 1.615   1.614 1.630 1.613 1.607 1.634 1.613 1.608 1.610
MP2=FULL   1.652     1.612 1.612 1.612 1.613         1.629   1.603 1.632     1.604
MP3         1.609   1.609                        
MP3=FULL         1.607   1.607                        
MP4         1.624     1.624           1.622          
B2PLYP         1.622                 1.615          
Configuration interaction CID         1.607     1.606                      
CISD         1.612                            
Quadratic configuration interaction QCISD   1.661     1.622   1.622 1.621 1.621       1.638 1.619         1.616
QCISD(T)         1.628     1.628                      
Coupled Cluster CCD         1.610     1.609         1.626            
CCSD         1.617     1.616                      
CCSD(T)   1.660     1.624 1.624 1.624 1.624 1.624   1.620     1.623         1.621

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 1.661 1.625 1.657 1.612 1.644 1.640
density functional B3LYP 1.684 1.647 1.679 1.635 1.663 1.655
Moller Plesset perturbation MP2 1.693 1.641 1.681 1.624 1.666 1.663
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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