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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 daug-cc-pVTZ
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 1.545
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      
BLYP 1.648 1.625 1.587 1.670 1.713 1.595 1.605 1.598 1.598 1.580     1.628 1.593 1.625      
B1B95 1.621   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   1.713 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     1.564   1.571           1.560              
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   1.606     1.575   1.582             1.570        
TPSSh         1.713   1.713     1.713       1.713        
wB97X-D     1.713   1.713   1.713   1.713     1.713 1.713 1.713   1.713    
B97D3   1.713     1.713   1.713   1.713   1.713 1.598   1.713   1.586   1.585
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   1.603 1.573 1.655 1.713 1.583 1.592 1.713 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        
B2PLYP=FULLultrafine         1.578               1.611 1.571   1.571    
Configuration interaction CID         1.570                          
CISD         1.570                          
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.602     1.580       1.573                  
Coupled Cluster CCD         1.578                          
CCSD         1.579                          
CCSD(T)         1.581                          
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.628 1.561 1.626 1.561 1.613 1.622     1.713
density functional B1B95 1.655 1.584              
B3LYP 1.659 1.588 1.658 1.589 1.640 1.649     1.713
PBEPBE                 1.713
Moller Plesset perturbation MP2 1.672 1.593 1.670 1.593 1.651 1.659     1.713
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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