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

Geometry Comparison

SF4 (Sulfur tetrafluoride)


distance is atom 1 (S) to atom 4 (F)

Experimental bond length is 1.545  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.596
PM6 1.645
composite G2 1.544
G3 1.544
G3B3 1.594
G4 1.560
CBS-Q 1.546

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 1.616 1.550 1.666 1.544 1.544 1.543 1.534 1.534 1.518 1.512 1.536 1.559 1.518 1.555 1.518 1.511
density functional LSDA 1.743 1.678 1.584 1.731 1.587 1.587 1.594 1.590 1.590 1.562     1.608 1.572 1.609    
SVWN   1.678     1.587   1.594                    
BLYP 1.782 1.719 1.625 1.771 1.626 1.626 1.635 1.632 1.632 1.600     1.647 1.610      
B1B95 1.734 1.667 1.581 1.721 1.577 1.581 1.584 1.580 1.580 1.557     1.599 1.558 1.594    
B3LYP 1.747 1.680 1.594 1.733 1.594 1.594 1.599 1.594 1.594 1.568   1.598 1.613 1.575 1.613   1.566
B3LYPultrafine                           1.575   1.566  
B3PW91 1.742 1.675 1.589 1.728 1.588 1.588 1.591 1.587 1.587 1.564     1.607 1.569      
mPW1PW91 1.734 1.667 1.583 1.720 1.582 1.582 1.585 1.580 1.580 1.558     1.600 1.562      
M06-2X         1.573                        
PBEPBE 1.770 1.707 1.613 1.760 1.614 1.614 1.621 1.617 1.617 1.590 1.589   1.634 1.597      
PBEPBEultrafine         1.614                        
PBE1PBE         1.581                        
HSEh1PBE         1.583                        
TPSSh         1.579   1.581             1.567      
Moller Plesset perturbation MP2 1.720 1.664 1.583 1.737 1.575 1.588 1.592 1.576 1.576 1.557   1.581 1.603 1.557 1.607   1.552
MP2=FULL 1.719 1.663 1.583 1.737 1.573 1.585 1.589 1.575 1.575 1.552     1.602 1.555     1.549
MP3         1.579   1.569                    
MP3=FULL         1.567   1.569                    
MP4 1.764 1.672     1.594       1.584 1.564              
B2PLYP         1.589                 1.562      
B2PLYP=FULLultrafine         1.588                        
Configuration interaction CID 1.738 1.642 1.568 1.701 1.564     1.549 1.549 1.530              
CISD 1.738 1.643 1.569 1.702 1.565     1.550 1.550 1.531              
Quadratic configuration interaction QCISD 1.759 1.663 1.583 1.732 1.585 1.585 1.589 1.573 1.573 1.552     1.601 1.553      
QCISD(T)         1.591                        
Coupled Cluster CCD 1.756 1.658 1.578 1.727 1.580 1.580 1.582 1.567 1.567 1.547     1.594 1.548      
CCSD         1.583                        
CCSD(T)         1.589                        

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 1.689 1.547 1.684 1.546 1.662 1.650
density functional B1B95 1.748 1.594        
B3LYP 1.762 1.605 1.757 1.604 1.738 1.728
Moller Plesset perturbation MP2 1.774 1.600 1.767 1.598 1.745 1.734
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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