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

Geometry Comparison

SiF (silicon monofluoride)


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

Experimental bond length is 1.604  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.561
PM6 1.026
composite G2 1.605
G3 1.605
G3B3 1.626
G4 1.609
CBS-Q 1.616

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 1.612 1.640 1.598 1.696 1.605 1.605 1.617 1.608 1.608 1.590 1.594 1.613 1.649 1.596 1.586 1.637 1.595 1.586 1.587
ROHF   1.641 1.598   1.604 1.604 1.616 1.607         1.649 1.596          
density functional LSDA 1.643 1.663 1.607 1.713 1.619 1.619 1.638 1.626 1.626 1.601     1.658 1.620   1.662      
SVWN   1.663         1.638                        
BLYP 1.664 1.686 1.631 1.737 1.643 1.643 1.668 1.654 1.654 1.627     1.682 1.649   1.691      
B1B95 1.638 1.662 1.610 1.713 1.619 1.621 1.640 1.628 1.628 1.608     1.661 1.619   1.660      
B3LYP 1.643 1.666 1.615 1.718 1.626 1.626 1.648 1.635   1.611 1.626 1.646 1.666 1.628 1.620 1.670 1.630 1.620 1.617
B3LYPultrafine         1.626                       1.620    
B3PW91   1.667 1.615 1.718 1.625 1.625 1.643 1.632   1.610     1.665 1.625   1.666      
mPW1PW91   1.662   1.714 1.621 1.621 1.639 1.628 1.628 1.607     1.661 1.620   1.661      
M06-2X         1.617                            
PBEPBE   1.684     1.640 1.640 1.662 1.649 1.649 1.625 1.640   1.679 1.642     1.644   1.631
PBEPBEultrafine         1.639                            
PBE1PBE         1.621                            
HSEh1PBE         1.622                            
TPSSh         1.621   1.632             1.620          
Moller Plesset perturbation MP2   1.659 1.609 1.720 1.628 1.628 1.651 1.625 1.626 1.611   1.642 1.667 1.622 1.614 1.673 1.627 1.616 1.613
MP2=FULL   1.659     1.627 1.627 1.650 1.625         1.666   1.608 1.672     1.610
MP3         1.622   1.617                        
MP3=FULL         1.617   1.627                        
MP4         1.632     1.630           1.625          
B2PLYP         1.625                 1.617          
Configuration interaction CID         1.621     1.617                      
CISD         1.623                            
Quadratic configuration interaction QCISD   1.663     1.629   1.650 1.625 1.625       1.669 1.618         1.608
QCISD(T)         1.630     1.627                      
Coupled Cluster CCD         1.624     1.620         1.663            
CCSD         1.627     1.623                      
CCSD(T)   1.663     1.629 1.629 1.650 1.627 1.627   1.622   1.670 1.620   1.672 1.625   1.611

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 1.734 1.622   1.623 1.684 1.700
density functional B1B95   1.642        
Moller Plesset perturbation MP2     1.763 1.656 1.719  
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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