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

Geometry Comparison

SiF4 (Silicon tetrafluoride)


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

Experimental bond length is 1.554  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.580
PM6 1.552
composite G3 1.557
G3B3 1.579
G4 1.563
CBS-Q 1.562

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 1.584 1.584 1.557 1.625 1.557 1.557 1.560 1.555 1.555 1.544 1.542 1.557 1.591 1.547 1.576 1.546 1.540
density functional LSDA 1.624 1.604 1.565 1.646 1.572 1.572 1.580 1.573 1.573 1.556     1.605 1.568 1.600    
SVWN   1.604     1.572   1.580                    
BLYP 1.648 1.625 1.587 1.670 1.594 1.595 1.605 1.598 1.598 1.580     1.628 1.593 1.625    
B1B95 1.621 1.604 1.569 1.646 1.572 1.574 1.580 1.575 1.575 1.561     1.607 1.567 1.597    
B3LYP 1.626 1.609 1.574 1.652 1.579 1.579 1.587 1.581   1.565 1.569 1.588 1.612 1.575     1.566
B3LYPultrafine         1.579                     1.570  
B3PW91   1.609 1.574 1.651 1.578 1.578 1.584 1.579   1.564     1.611 1.573 1.604    
mPW1PW91   1.605   1.647 1.574 1.574 1.581 1.575 1.575 1.561     1.608   1.600    
M06-2X         1.571                        
PBEPBE   1.624     1.592 1.592 1.601 1.594 1.594 1.578 1.582   1.625 1.589      
PBEPBEultrafine         1.592                        
PBE1PBE         1.575                        
HSEh1PBE         1.575                        
TPSSh         1.713   1.713             1.713      
Moller Plesset perturbation MP2   1.603 1.573 1.655 1.583 1.583 1.592 1.577 1.577 1.566   1.586 1.614       1.565
MP2=FULL         1.581 1.581 1.589 1.576                 1.561
MP3         1.576   1.713                    
MP3=FULL         1.713   1.713                    
MP4                           1.573      
B2PLYP         1.578                 1.713      
Configuration interaction CID         1.570                        
CISD         1.570                        
Quadratic configuration interaction QCISD   1.602     1.580       1.573                
Coupled Cluster CCD         1.578                        
CCSD         1.579                        
CCSD(T)         1.581                        

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 1.628 1.561 1.626 1.561 1.613 1.622
density functional B1B95 1.655 1.584        
B3LYP 1.659 1.588 1.658 1.589 1.640 1.649
Moller Plesset perturbation MP2 1.672 1.593 1.670 1.593 1.651 1.659
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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