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

Geometry Comparison

SiH3Cl (chlorosilane)


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

Experimental bond length is 2.051  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.091
PM6 2.086
composite G2 2.067
G3 2.067
G3B3 2.079
G4 2.072
CBS-Q 2.067

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 2.088 2.190 2.056 2.190 2.067 2.068 2.070 2.069 2.070 2.066 2.060 2.081 2.090 2.068 2.063 2.097 2.068 2.064 2.061
density functional LSDA 2.091 2.166 2.043 2.173 2.057 2.058 2.060 2.056 2.058 2.049     2.077 2.054   2.081      
SVWN   2.166     2.057   2.060                        
BLYP 2.122 2.212 2.081 2.219 2.097 2.098 2.102 2.100 2.101 2.090     2.118 2.095   2.123      
B1B95 2.096 2.176 2.048 2.180 2.059 2.062 2.065 2.062 2.063 2.057     2.081 2.059   2.085      
B3LYP 2.109 2.194 2.064 2.199 2.079 2.080 2.083 2.081   2.073 2.067 2.090 2.100 2.078 2.071 2.106 2.079 2.071 2.069
B3LYPultrafine         2.079                 2.077     2.075    
B3PW91   2.183 2.057 2.186 2.069 2.070 2.072 2.070   2.064     2.091 2.068   2.094      
mPW1PW91   2.179   2.183 2.065 2.066 2.068 2.065 2.067 2.060     2.086 2.064   2.090      
M06-2X         2.068                            
PBEPBE   2.195     2.080 2.081 2.084 2.081 2.083 2.074 2.069   2.101 2.079     2.079    
PBEPBEultrafine         2.080                            
PBE1PBE         2.065                            
HSEh1PBE         2.067                            
TPSSh         2.071   2.072             2.069          
Moller Plesset perturbation MP2   2.212 2.047 2.215 2.063 2.058 2.060 2.060 2.058     2.070 2.085 2.065   2.102 2.066   2.056
MP2=FULL   2.212     2.062 2.056 2.058 2.058         2.082 2.060         2.046
MP3         2.063   2.063                        
MP3=FULL         2.064   2.063                        
MP4         2.066     2.065                      
B2PLYP         2.070                 2.070          
B2PLYP=FULLultrafine         2.069                            
Configuration interaction CID         2.063     2.062                      
CISD         2.063                            
Quadratic configuration interaction QCISD   2.221     2.066   2.065 2.065 2.061       2.091            
QCISD(T)         2.067     2.067                      
Coupled Cluster CCD         2.065     2.064         2.089            
CCSD         2.065     2.065                      
CCSD(T)         2.067 2.065   2.067                      

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 2.196 2.084 2.196 2.083 2.170 2.188
density functional B1B95 2.209 2.091        
B3LYP 2.217 2.098 2.214 2.096 2.189 2.200
Moller Plesset perturbation MP2 2.222 2.084 2.221 2.080 2.189 2.207
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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