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

Geometry Comparison

SF4 (Sulfur tetrafluoride)


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

Experimental bond length is 1.646  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.621
PM6 1.526
composite G2 1.632
G3 1.632
G3B3 1.673
G4 1.649
CBS-Q 1.636

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 aug-cc-pVDZ aug-cc-pVTZ cc-pV(T+d)Z
hartree fock HF 1.675 1.677 1.617 1.737 1.632 1.632 1.641 1.640 1.640 1.613 1.613 1.639 1.652 1.621 1.655 1.624 1.612
density functional LSDA 1.743 1.725 1.640 1.777 1.656 1.656 1.679 1.680 1.680 1.641     1.681 1.661 1.694    
SVWN   1.725     1.656   1.678                    
BLYP 1.782 1.777 1.685 1.827 1.702 1.702 1.732 1.730 1.730 1.689     1.727 1.711      
B1B95 1.734 1.717 1.638 1.771 1.653 1.656 1.673 1.675 1.675 1.642     1.679 1.653 1.686    
B3LYP 1.747 1.735 1.655 1.788 1.673 1.673 1.696 1.694 1.694 1.658   1.702 1.696 1.676 1.710   1.664
B3LYPultrafine                           1.676   1.663  
B3PW91 1.742 1.728 1.649 1.781 1.665 1.665 1.684 1.685 1.685 1.651     1.688 1.667      
mPW1PW91 1.734 1.719 1.642 1.773 1.659 1.659 1.677 1.677 1.677 1.644     1.681 1.659      
M06-2X         1.649                        
PBEPBE 1.770 1.760 1.670 1.811 1.687 1.687 1.712 1.712 1.712 1.675 1.686   1.711 1.693      
PBEPBEultrafine         1.687                        
PBE1PBE         1.658                        
HSEh1PBE         1.660                        
TPSSh         1.662   1.671             1.658      
Moller Plesset perturbation MP2 1.720 1.718 1.644 1.786 1.659 1.666 1.688 1.676 1.676 1.644   1.685 1.685 1.648 1.704   1.645
MP2=FULL 1.719 1.718 1.644 1.786 1.657 1.663 1.685 1.676 1.676 1.640     1.685 1.646     1.643
MP3         1.656   1.653                    
MP3=FULL         1.651   1.659                    
MP4 1.764 1.729     1.671       1.685 1.651              
B2PLYP         1.668                 1.655      
B2PLYP=FULLultrafine         1.667                        
Configuration interaction CID 1.738 1.697 1.631 1.760 1.646     1.650 1.650 1.619              
CISD 1.738 1.699 1.632 1.762 1.646     1.651 1.651 1.620              
Quadratic configuration interaction QCISD 1.759 1.718 1.645 1.787 1.663 1.663 1.682 1.672 1.672 1.639     1.683 1.647      
QCISD(T)         1.667                        
Coupled Cluster CCD 1.756 1.709 1.639 1.776 1.658 1.658 1.674 1.664 1.664 1.633     1.676 1.641      
CCSD         1.661                        
CCSD(T)         1.666                        

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 1.777 1.647 1.773 1.650 1.758 1.759
density functional B1B95 1.814 1.681        
B3LYP 1.830 1.698 1.826 1.700 1.815 1.815
Moller Plesset perturbation MP2 1.848 1.696 1.838 1.697 1.825 1.826
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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