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

Geometry Comparison

SiHCl3 (Trichlorosilane)


distance is atom 1 (Si) to atom 3 (Cl)

Experimental bond length is 2.020  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.059
PM6 2.020
composite G2 2.038
G3 2.038
G3B3 2.055
G4 2.046
CBS-Q 2.038

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
hartree fock HF 2.073 2.138 2.026 2.147 2.038 2.038 2.038 2.034 2.035 2.036 2.030 2.048 2.056 2.039 2.060 2.039 2.032
density functional LSDA 2.081 2.128 2.021 2.142 2.036 2.036 2.036 2.030 2.031 2.027     2.052 2.031 2.054    
SVWN   2.128     2.035   2.036                    
BLYP 2.115 2.174 2.058 2.188 2.074 2.075 2.076 2.071 2.072 2.067     2.092 2.072 2.094    
B1B95 2.084 2.135 2.024 2.147 2.035 2.038 2.038 2.033 2.033 2.033     2.055 2.034 2.055    
B3LYP 2.098 2.153 2.040 2.166 2.055 2.055 2.055 2.051   2.049 2.042 2.062 2.073 2.053 2.074 2.053 2.044
B3LYPultrafine         2.055                 2.052   2.048  
B3PW91   2.144 2.033 2.155 2.046 2.046 2.046 2.041   2.040     2.063 2.044 2.065    
mPW1PW91   2.139   2.150 2.041 2.041 2.041 2.036 2.037 2.036     2.058 2.039 2.061    
M06-2X         2.040                        
PBEPBE   2.156     2.059 2.059 2.060 2.055 2.055 2.052 2.046     2.056   2.057  
PBEPBEultrafine         2.059                        
PBE1PBE         2.040                        
HSEh1PBE         2.042                        
TPSSh         2.050   2.050             2.048      
Moller Plesset perturbation MP2   2.167 2.022 2.179 2.039 2.034 2.034   2.028 2.035   2.044 2.058 2.041     2.030
MP2=FULL   2.168     2.037 2.031 2.031 2.027         2.055 2.036     2.021
MP3         2.038   2.041                    
MP3=FULL         2.040   2.039                    
MP4         2.041                        
B2PLYP         2.045                 2.047      
B2PLYP=FULLultrafine         2.044                        
Configuration interaction CID         2.034                        
CISD         2.035                        
Quadratic configuration interaction QCISD   2.173     2.040     2.034 2.033                
Coupled Cluster CCD         2.038                        
CCSD         2.039                        
CCSD(T)         2.042                        

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 2.155 2.052 2.156 2.052 2.127 2.140
density functional B1B95 2.176 2.065        
B3LYP 2.185 2.071 2.183 2.071 2.154 2.162
Moller Plesset perturbation MP2 2.189 2.054 2.189 2.052 2.153 2.167
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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