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

Geometry Comparison

SiH2Cl2 (dichlorosilane)


distance is atom 1 (Si) to atom 4 (Cl)

Experimental bond length is 2.033  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.075
PM6 2.046
composite G2 2.050
G3 2.050
G3B3 2.065
G4 2.057

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 cc-pV(T+d)Z
hartree fock HF 2.079 2.161 2.040 2.165 2.050 2.051 2.052 2.049 2.050 2.048 2.042 2.062 2.071 2.051 2.046 2.076 2.051 2.045
density functional LSDA 2.084 2.146 2.031 2.156 2.045 2.046 2.047 2.042 2.043 2.037     2.065 2.042   2.067    
SVWN   2.146     2.045   2.047                      
BLYP 2.117 2.191 2.068 2.201 2.084 2.085 2.087 2.083 2.085 2.077     2.104 2.082   2.107    
B1B95 2.088 2.153 2.036 2.161 2.046 2.049 2.050 2.046 2.047 2.044     2.068 2.046   2.069    
B3LYP 2.101 2.171 2.051 2.180 2.066 2.066 2.068 2.064   2.059 2.052 2.075 2.085 2.063   2.088 2.064 2.054
B3LYPultrafine         2.065   2.067             2.063     2.060  
B3PW91   2.162 2.044 2.169 2.056 2.057 2.057 2.053   2.051     2.076 2.054   2.078    
mPW1PW91   2.157 2.039 2.164 2.052 2.052 2.053 2.049 2.050 2.047     2.071 2.050   2.074    
M06-2X         2.051                          
PBEPBE   2.173     2.069 2.069 2.071 2.067 2.068 2.063 2.055   2.087 2.066     2.066  
PBEPBEultrafine         2.068                          
PBE1PBE         2.051                          
HSEh1PBE         2.052                          
TPSSh         2.056   2.057             2.055        
Moller Plesset perturbation MP2   2.186 2.033 2.194 2.047 2.045 2.045 2.042 2.040 2.047   2.055 2.070 2.049   2.083   2.041
MP2=FULL   2.187 2.031 2.194 2.045 2.042 2.043 2.041         2.067 2.044       2.032
MP3         2.049   2.048                      
MP3=FULL         2.048   2.047                      
MP4   2.194     2.052                          
B2PLYP         2.055                 2.054        
B2PLYP=FULLultrafine         2.055                          
Configuration interaction CID     2.034 2.191 2.047     2.043                    
CISD     2.035 2.193 2.048     2.044                    
Quadratic configuration interaction QCISD   2.194 2.038 2.202 2.051 2.050   2.047 2.045       2.075          
Coupled Cluster CCD   2.190 2.037 2.198 2.050 2.048   2.046         2.073          
CCSD         2.051                          
CCSD(T)         2.053                          

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 2.172 2.066 2.172 2.065 2.145 2.161
density functional B1B95 2.189 2.076        
B3LYP 2.197 2.083 2.195 2.081 2.168 2.178
Moller Plesset perturbation MP2 2.202 2.066 2.201 2.064 2.168 2.184
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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