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

Geometry Comparison

H2CS (Thioformaldehyde)


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

Experimental bond length is 1.611  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.539
PM6 1.581
composite G2 1.597
G3 1.597
G3B3 1.618
G4 1.610
CBS-Q 1.598

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 1.574 1.638 1.594 1.642 1.597 1.597 1.598 1.596 1.596 1.592 1.589 1.599 1.601 1.593 1.590 1.604 1.593 1.591 1.594 1.590 1.590 1.591 1.590
density functional LSDA 1.607 1.652 1.610 1.656 1.613 1.612 1.613 1.607 1.608 1.605     1.615 1.603   1.616     1.607        
SVWN   1.651     1.612   1.613                                
BLYP 1.626 1.675 1.631 1.679 1.634 1.634 1.636 1.630 1.631 1.626     1.636 1.626   1.638     1.628        
B1B95 1.601 1.649 1.608 1.652 1.607 1.609 1.610 1.606 1.606 1.603     1.612 1.601   1.612     1.602 1.599 1.599 1.600 1.599
B3LYP 1.610 1.659 1.615 1.663 1.618 1.618 1.620 1.615   1.611 1.606 1.618 1.621 1.611 1.608 1.623 1.611 1.608 1.613 1.606 1.606 1.608 1.607
B3LYPultrafine         1.618   1.619             1.610     1.609            
B3PW91   1.655 1.612 1.657 1.614 1.613 1.614 1.610   1.606     1.616 1.606   1.618     1.608        
mPW1PW91   1.651   1.654 1.610   1.611 1.607 1.607 1.603     1.613 1.603   1.615     1.605        
M06-2X         1.606                           1.603        
PBEPBE   1.667     1.626 1.625 1.626 1.622 1.623 1.619 1.614   1.628 1.618     1.619   1.620 1.614      
PBEPBEultrafine         1.626                                    
PBE1PBE         1.610                                    
HSEh1PBE         1.611                           1.606        
TPSSh         1.617   1.617             1.610                  
Moller Plesset perturbation MP2   1.676 1.622 1.680 1.616 1.616 1.617 1.615 1.614 1.613   1.619 1.625 1.612   1.631 1.615   1.617 1.610 1.611 1.616 1.609
MP2=FULL   1.677     1.614 1.614 1.616 1.614         1.624 1.608   1.629 1.610   1.616 1.605 1.605 1.613 1.606
MP3         1.612   1.610                       1.613        
MP3=FULL         1.611   1.610                                
MP4         1.628     1.626           1.623         1.627        
B2PLYP         1.620                 1.611                  
B2PLYP=FULLultrafine         1.619                                    
Configuration interaction CID         1.607     1.604                              
CISD         1.611                                    
Quadratic configuration interaction QCISD   1.684     1.623   1.622 1.619 1.619       1.629 1.615         1.621 1.611      
QCISD(T)         1.628     1.626                              
Coupled Cluster CCD         1.613     1.610         1.621       1.608   1.613 1.604 1.605 1.611 1.604
CCSD         1.620     1.617                              
CCSD(T)         1.628 1.626   1.625         1.635 1.622   1.640 1.623   1.627 1.618 1.619 1.625 1.618
CCSD(T)=FULL         1.626               1.634 1.618         1.626 1.614 1.613 1.622 1.615

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 1.617 1.654 1.609 1.643 1.637
density functional B1B95 1.676 1.634        
B3LYP 1.683 1.640 1.679 1.633 1.667 1.657
Moller Plesset perturbation MP2 1.702 1.643 1.694 1.632 1.684 1.679
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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