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

Geometry Comparison

SiH3F (monofluorosilane)


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

Experimental bond length is 1.595  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.603
PM6 1.602
composite G2 1.594
G3 1.594
G3B3 1.613
G4 1.598
CBS-Q 1.604

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   1.635 1.593 1.682 1.594 1.594 1.605 1.596 1.597 1.581 1.583 1.602 1.635 1.586 1.578 1.625 1.586 1.578 1.577
density functional LSDA 1.642 1.655 1.598 1.698 1.605 1.605 1.624 1.613 1.613 1.591     1.644 1.607   1.649      
SVWN   1.655     1.605   1.623                        
BLYP   1.674 1.619 1.720 1.627 1.628 1.649 1.637 1.637 1.613     1.666 1.633   1.674      
B1B95 1.645 1.656 1.603 1.701 1.607 1.609 1.625 1.614 1.615 1.597     1.647 1.607   1.646      
B3LYP 1.648 1.659 1.607 1.704 1.613 1.613 1.632 1.621   1.599 1.612 1.632 1.652 1.615 1.608 1.655 1.618 1.609 1.604
B3LYPultrafine         1.613                 1.615     1.609    
B3PW91   1.660 1.607 1.704 1.612 1.613 1.629 1.619   1.600     1.651 1.612   1.652      
mPW1PW91 1.549 1.657   1.701 1.609 1.609 1.625 1.615 1.615 1.597     1.648 1.608   1.649      
M06-2X         1.606                            
PBEPBE   1.674     1.625 1.625 1.645 1.633 1.633 1.612 1.625   1.663 1.628     1.631    
PBEPBEultrafine         1.625                            
PBE1PBE         1.609                            
HSEh1PBE         1.610                            
TPSSh         1.610   1.619             1.608          
Moller Plesset perturbation MP2   1.656 1.606 1.710 1.613 1.617 1.636 1.616 1.613     1.629 1.653 1.605   1.658 1.615   1.601
MP2=FULL   1.656     1.612 1.616 1.634 1.615         1.652 1.603         1.596
MP3         1.614   1.608                        
MP3=FULL         1.609   1.615                        
MP4         1.621     1.618                      
B2PLYP         1.613                 1.605          
B2PLYP=FULLultrafine         1.612                            
Configuration interaction CID         1.611     1.608                      
CISD         1.613                            
Quadratic configuration interaction QCISD   1.658     1.618   1.633 1.615 1.612       1.653            
QCISD(T)         1.619     1.616                      
Coupled Cluster CCD         1.616     1.612         1.649            
CCSD         1.617     1.614                      
CCSD(T)         1.619 1.617   1.616                      

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 1.706 1.608 1.702 1.607 1.676 1.684
density functional B1B95 1.722 1.626        
B3LYP 1.724 1.629 1.725 1.631 1.698 1.706
Moller Plesset perturbation MP2 1.742 1.638 1.738 1.640 1.713 1.719
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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