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

Geometry Comparison

SF (Monosulfur monofluoride)


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

Experimental bond length is 1.599  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.527
PM6 1.542
composite G2 1.596
G3 1.596
G3B3 1.629
G4 1.604
CBS-Q 1.600

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 1.633 1.664 1.604 1.705 1.596 1.596 1.602 1.597 1.596 1.575 1.572 1.595 1.617 1.574 1.569 1.615 1.575 1.569 1.567
density functional LSDA 1.661 1.696 1.625 1.730 1.616 1.616 1.627 1.625 1.625 1.593     1.635 1.604   1.639      
SVWN   1.696         1.627                        
BLYP 1.689 1.733 1.665 1.768 1.655 1.655 1.670 1.668 1.668 1.633     1.674 1.645   1.680      
B1B95 1.656 1.691 1.624 1.728 1.613 1.615 1.625 1.623 1.623 1.597     1.635 1.600   1.635     1.595
B3LYP 1.666 1.703 1.637 1.740 1.629 1.629 1.641 1.638   1.608 1.615 1.639 1.649 1.618 1.613 1.653 1.620 1.614 1.609
B3LYPultrafine         1.629                       1.611    
B3PW91   1.697 1.631 1.734 1.621 1.621 1.631 1.630   1.602     1.641 1.609   1.644      
mPW1PW91   1.691   1.728 1.616 1.616 1.626 1.624 1.624 1.597     1.636 1.603   1.639      
M06-2X         1.609                            
PBEPBE   1.720     1.642 1.642 1.654 1.652 1.652 1.621 1.628   1.661 1.630     1.633    
PBEPBEultrafine         1.641                            
PBE1PBE         1.616                            
HSEh1PBE         1.618                            
TPSSh         1.619   1.624             1.609          
Moller Plesset perturbation MP2   1.696 1.632 1.738 1.629 1.629 1.644 1.628 1.629 1.604   1.634 1.648 1.607 1.601 1.657 1.612 1.603 1.599
MP2=FULL   1.696     1.627 1.627 1.641 1.628         1.647 1.605 1.599 1.655 1.607   1.597
MP3         1.626   1.617                        
MP3=FULL         1.615   1.621                        
MP4         1.638     1.640           1.616          
B2PLYP         1.628                 1.607          
Configuration interaction CID         1.621     1.617                      
CISD         1.623                            
Quadratic configuration interaction QCISD   1.714     1.635   1.647 1.634 1.634       1.655 1.607          
QCISD(T)         1.638     1.639                      
Coupled Cluster CCD         1.627     1.625         1.646           1.592
CCSD         1.632     1.630                      
CCSD(T)         1.637 1.637   1.638     1.612   1.658 1.612   1.663 1.616   1.604
CCSD(T)=FULL         1.635               1.657 1.609   1.660 1.611   1.602

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 1.729 1.603 1.726 1.604 1.708 1.702
density functional B1B95 1.753 1.630        
B3LYP 1.765 1.641 1.764 1.643    
Moller Plesset perturbation MP2 1.755 1.647 1.756 1.647 1.746 1.742
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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