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

Geometry Comparison

SiCl (Clorosilylidyne)


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

Experimental bond length is 2.061  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.946
PM6 2.141
composite G2 2.090
G3 2.090
G3B3 2.104
G4 2.090
CBS-Q 2.090

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   2.241 2.076 2.240 2.090 2.090 2.090 2.091 2.090 2.082 2.076 2.101 2.113 2.086 2.079 2.120 2.086 2.079 2.078
ROHF   2.242 2.076   2.090 2.090 2.090 2.090         2.114 2.087          
density functional LSDA 2.113 2.202 2.061 2.208 2.078 2.078 2.079 2.075 2.075 2.063     2.094 2.067   2.097      
SVWN   2.202         2.079                        
BLYP   2.252 2.106 2.258 2.126 2.126 2.128 2.127 2.127 2.110     2.141 2.115   2.145      
B1B95 2.121 2.213 2.067 2.217 2.080 2.082 2.083 2.081 2.081 2.071     2.101 2.073   2.104      
B3LYP 2.135 2.233 2.085 2.238 2.103 2.103 2.105 2.104   2.090 2.083 2.109 2.120 2.095 2.087 2.125 2.095 2.087 2.085
B3LYPultrafine         2.104                       2.093    
B3PW91   2.222 2.075 2.225 2.091 2.091 2.091 2.089   2.078     2.108 2.082   2.112      
mPW1PW91 2.014 2.217   2.220 2.085 2.085 2.086 2.084 2.084 2.074     2.104 2.078   2.108      
M06-2X         2.086                            
PBEPBE   2.233     2.105 2.105 2.106 2.104 2.104 2.090 2.083   2.120 2.095     2.095   2.085
PBEPBEultrafine         2.105                            
PBE1PBE         2.085                            
HSEh1PBE         2.087                            
TPSSh         2.093   2.093             2.088          
Moller Plesset perturbation MP2   2.254 2.058 2.257 2.074 2.074 2.075 2.074 2.074 2.074   2.086 2.104 2.078 2.068 2.123 2.081 2.069 2.070
MP2=FULL   2.255     2.072 2.072 2.073 2.073         2.102   2.062 2.120     2.061
MP3         2.075   2.080                        
MP3=FULL         2.079   2.080                        
MP4         2.081     2.081           2.084          
B2PLYP         2.090                 2.088          
Configuration interaction CID         2.077     2.076                      
CISD         2.079                            
Quadratic configuration interaction QCISD   2.267     2.081   2.082 2.080 2.081       2.112 2.082         2.074
QCISD(T)         2.083     2.083                      
Coupled Cluster CCD         2.077     2.077         2.108            
CCSD         2.080     2.079                      
CCSD(T)   2.266     2.082 2.082 2.083 2.082 2.082   2.074   2.113 2.084     2.088   2.076

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 2.248 2.105 2.253 2.107 2.210 2.237
density functional B1B95 2.247          
B3LYP 2.258 2.120 2.258 2.120 2.220 2.238
Moller Plesset perturbation MP2 2.268 2.098 2.272 2.097 2.225 2.248
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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