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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 AM1 1.982
PM3 1.946
PM6 2.141
composite G2 2.090
G3 2.090
G3B3 2.103
G3MP2 2.090
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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2.123 2.241 2.077 2.240 2.090 2.090 2.090 2.091 2.091 2.082 2.077 2.101 2.113 2.086 2.079 2.120 2.087 2.079 2.078 2.119 2.087
ROHF   2.242 2.076 2.241 2.090 2.090 2.090 2.090 2.090   2.078 2.100 2.114 2.087 2.080 2.120 2.087 2.080   2.120 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          
BLYP 2.149 2.251 2.106 2.257 2.125 2.125 2.127 2.127 2.127 2.110 2.104 2.131 2.141 2.115   2.145 2.116     2.145 2.116
B1B95 2.119 2.065 2.065 2.214 2.080 2.080 2.080 2.078 2.078 2.070 2.063 2.086 2.099 2.074   2.103 2.074     2.102 2.074
B3LYP 2.134 2.232 2.085 2.237 2.103 2.103 2.105 2.104 2.104 2.090 2.083 2.109 2.120 2.095 2.088 2.125 2.095 2.087 2.085 2.125 2.095
B3LYPultrafine   2.232     2.103 2.103 2.105 2.104   2.090 2.083 2.109 2.120 2.095   2.125 2.095     2.125 2.095
B3PW91 2.127 2.221 2.075 2.224 2.091 2.091 2.091 2.089 2.089 2.078 2.071 2.096 2.108 2.082   2.112 2.083     2.112 2.083
mPW1PW91 2.123 2.217 2.071 2.220 2.085 2.085 2.086 2.084 2.084 2.074 2.067 2.091 2.104 2.078   2.108 2.078     2.107 2.078
M06-2X 2.119 2.212 2.068 2.219 2.086 2.086 2.086 2.085 2.085 2.075 2.069 2.093 2.103 2.078   2.108 2.079     2.107 2.079
PBEPBE 2.135 2.232 2.088 2.236 2.105 2.105 2.106 2.104 2.104 2.091 2.084 2.110 2.121 2.095   2.125 2.096   2.085 2.124 2.096
PBEPBEultrafine   2.232     2.105 2.105 2.106 2.104   2.091 2.084 2.110 2.121 2.095   2.125 2.096     2.124 2.096
PBE1PBE 2.121 2.070 2.070 2.219 2.085 2.085 2.085 2.083 2.083 2.073 2.066 2.091 2.103 2.078   2.107 2.078     2.107 2.078
HSEh1PBE 2.123 2.219 2.072 2.222 2.087 2.087 2.087 2.086 2.086 2.075 2.068 2.093 2.105 2.079   2.109 2.080     2.109 2.079
TPSSh 2.130 2.229 2.081 2.228 2.094 2.094 2.094 2.093 2.093 2.082 2.075 2.101 2.113 2.086 2.080 2.116 2.087 2.080   2.116 2.087
wB97X-D 2.120 2.210 2.067 2.212 2.081 2.081 2.082 2.079 2.079 2.070 2.063 2.087 2.100 2.074 2.067 2.105 2.075 2.067   2.104 2.075
B97D3 2.149 2.245 2.097 2.247 2.113 2.113 2.114 2.113 2.113 2.098 2.091 2.118 2.129 2.103 2.095 2.132 2.103 2.095   2.132 2.103
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.126 2.254 2.059 2.257 2.074 2.074 2.075 2.074 2.074 2.074 2.068 2.086 2.104 2.078 2.068 2.123 2.081 2.069 2.070 2.123 2.081
MP2=FULL 2.126 2.255 2.057 2.257 2.072 2.072 2.073 2.073 2.073 2.065 2.062 2.086 2.102 2.071 2.062 2.120 2.071 2.061 2.061 2.119 2.068
ROMP2 2.126 2.058 2.058 2.258 2.073 2.073 2.075 2.073 2.073 2.073 2.067 2.086 2.103 2.077   2.122       2.122 2.079
MP3         2.075   2.080                            
MP3=FULL         2.079   2.080                            
MP4         2.081     2.081           2.084              
B2PLYP 2.129 2.239 2.073 2.243 2.090 2.090 2.092 2.091 2.091 2.082 2.077 2.099 2.112 2.087   2.123 2.089     2.122 2.088
B2PLYP=FULL 2.129 2.239 2.073 2.243 2.090 2.090 2.091 2.091 2.091 2.079 2.075 2.099 2.112 2.084   2.122 2.085     2.121 2.085
B2PLYP=FULLultrafine 2.129 2.239 2.073 2.243 2.090 2.090 2.091 2.091 2.091 2.079 2.075 2.099 2.112 2.084   2.122 2.085     2.121 2.085
Configuration interaction CID   2.256 2.062 2.260 2.077     2.076     2.067   2.107 2.078           2.122 2.080
CISD   2.260 2.064 2.263 2.079     2.078     2.068   2.108 2.078           2.123 2.081
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.267 2.065 2.270 2.081 2.081 2.082 2.080 2.080 2.080 2.072 2.094 2.112 2.082   2.129 2.085   2.074 2.129 2.085
QCISD(T)         2.083     2.083     2.075 2.096 2.114 2.084   2.133 2.089     2.132 2.088
QCISD(T)=FULL         2.081   2.082       2.070   2.112 2.078 2.068 2.130 2.079 2.067   2.128 2.076
Coupled Cluster CCD   2.259 2.062 2.263 2.077 2.078 2.078 2.077 2.078 2.078 2.069 2.090 2.108 2.080   2.126 2.083     2.125 2.082
CCSD         2.080 2.079 2.080 2.079 2.078 2.078 2.071 2.093 2.110 2.081 2.070 2.128 2.084 2.071   2.127 2.084
CCSD=FULL         2.078         2.069 2.066 2.093 2.108 2.074 2.065 2.125 2.074 2.063   2.123 2.071
CCSD(T)   2.266     2.082 2.082 2.083 2.082 2.082 2.080 2.074 2.095 2.113 2.084 2.073 2.132 2.088 2.074 2.076 2.131 2.087
CCSD(T)=FULL         2.080           2.069 2.096 2.111 2.077 2.067 2.128 2.078 2.066   2.127 2.075
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 daug-cc-pVDZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 2.248 2.105 2.253 2.107 2.210 2.237     2.078
ROHF                 2.078
density functional BLYP                 2.103
B1B95 2.247               2.064
B3LYP 2.258 2.120 2.258 2.120 2.220 2.237     2.084
B3LYPultrafine                 2.084
B3PW91                 2.072
mPW1PW91                 2.068
M06-2X                 2.069
PBEPBE                 2.084
PBEPBEultrafine                 2.084
PBE1PBE                 2.067
HSEh1PBE                 2.069
TPSSh                 2.077
wB97X-D 2.232 2.104 2.233 2.104 2.196 2.212     2.064
B97D3                 2.091
Moller Plesset perturbation MP2 2.268 2.098 2.272 2.097 2.225 2.248     2.067
MP2=FULL                 2.063
ROMP2                 2.066
B2PLYP                 2.076
B2PLYP=FULL                 2.075
B2PLYP=FULLultrafine                 2.075
Configuration interaction CID                 2.067
CISD                 2.068
Quadratic configuration interaction QCISD                 2.071
QCISD(T)                 2.074
QCISD(T)=FULL                 2.070
Coupled Cluster CCD                 2.069
CCSD                 2.070
CCSD=FULL                 2.067
CCSD(T)                 2.073
CCSD(T)=FULL                 2.069
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.