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Geometry Comparison

OPCl (Phosphorus oxychloride)


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

Experimental bond length is 2.059  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.917
PM3 2.092
PM6 2.052
composite G2 2.064
G3 2.064
G3B3 2.111
G4 2.099
CBS-Q 2.063

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 2.142 2.288 2.058 2.227 2.064 2.064 2.065 2.076 2.076 2.063 2.054 2.081 2.090 2.066 2.060 2.091 2.066 2.059 2.071 2.057 2.057 2.058 2.057  
ROHF                                     2.071 2.057 2.057 2.058 2.057  
density functional BLYP 2.243 2.361 2.144 2.315 2.150 2.150 2.151 2.169 2.169 2.133 2.122 2.162 2.168 2.141   2.166 2.139   2.143 2.126 2.124 2.128 2.126  
B1B95 2.182 2.071 2.071 2.240 2.077 2.077 2.077 2.087 2.087 2.069 2.058 2.088 2.096 2.072   2.095 2.071   2.076 2.061 2.060 2.062 2.061  
B3LYP 2.207 2.322 2.104 2.274 2.111 2.111 2.111 2.126 2.126 2.099 2.088 2.124 2.131 2.104 2.097 2.129 2.103 2.096 2.108 2.092 2.091 2.094 2.092  
B3LYPultrafine   2.322     2.111 2.111 2.111 2.126   2.099 2.088 2.124 2.131 2.104   2.129 2.103   2.108 2.092 2.091 2.094 2.092  
B3PW91 2.195 2.304 2.084 2.254 2.092 2.092 2.092 2.102 2.102 2.080 2.070 2.103 2.111 2.085   2.110 2.084   2.088 2.073 2.073 2.075 2.074  
mPW1PW91 2.186 2.294 2.077 2.244 2.082 2.082 2.082 2.092 2.092 2.074 2.063 2.094 2.102 2.077   2.101 2.076   2.080 2.067 2.066 2.068 2.067  
M06-2X 2.169 2.278 2.070 2.233 2.080 2.080 2.080 2.091 2.091 2.074 2.065 2.091 2.100 2.075   2.102 2.074   2.081 2.066 2.066 2.067 2.067  
PBEPBE 2.220 2.330 2.111 2.283 2.116 2.116 2.116 2.130 2.130 2.103 2.091 2.127 2.134 2.107   2.132 2.106   2.110 2.094 2.093 2.096 2.095  
PBEPBEultrafine   2.330     2.116 2.116 2.116 2.130   2.102 2.091 2.127 2.134 2.107   2.131 2.106   2.110 2.093 2.092 2.095 2.094  
PBE1PBE 2.183 2.075 2.075 2.243 2.081 2.081 2.080 2.091 2.091 2.072 2.061 2.092 2.100 2.075   2.099 2.075   2.078 2.065 2.065 2.067 2.066  
HSEh1PBE 2.185 2.296 2.078 2.247 2.083 2.083 2.083 2.094 2.094 2.074 2.064 2.096 2.103 2.078   2.103 2.077   2.081 2.067 2.067 2.069 2.068  
TPSSh 2.206 2.318 2.095 2.268 2.099 2.099 2.099 2.109 2.109 2.087 2.075 2.110 2.119 2.092 2.084 2.118 2.091 2.082 2.097 2.078 2.078 2.080 2.079  
wB97X-D 2.181 2.285 2.073 2.232 2.078 2.078 2.077 2.088 2.088 2.071 2.060 2.090 2.099 2.075 2.069 2.098 2.074 2.068 2.077 2.065 2.064 2.066 2.065  
B97D3 2.239 2.346 2.120 2.298 2.127 2.127 2.127 2.142 2.142 2.114 2.100 2.139 2.146 2.118 2.110 2.144 2.117 2.109 2.122 2.104 2.102 2.106 2.104 2.117
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2.206 2.379 2.080 2.327 2.080 2.080 2.079 2.095 2.095 2.077 2.063 2.095 2.112 2.080 2.067 2.123 2.080 2.066 2.089 2.069 2.069 2.069 2.069  
MP2=FULL 2.205 2.380 2.079 2.327 2.078 2.078 2.078 2.094 2.094 2.068 2.058 2.095 2.111 2.072 2.062 2.121 2.070 2.061 2.087 2.059 2.057 2.064 2.064  
MP3         2.070   2.069       2.059 2.087 2.102 2.072         2.080 2.064 2.064 2.064 2.065  
MP3=FULL   2.326 2.064 2.273 2.068 2.068 2.068 2.081 2.081 2.063 2.055 2.087 2.101 2.066   2.112 2.066   2.079 2.056 2.055 2.060 2.062  
B2PLYP 2.209 2.346 2.092 2.295 2.097 2.097 2.097 2.113 2.113 2.089 2.078 2.112 2.123 2.093   2.126 2.094   2.100 2.081 2.081 2.082 2.081  
B2PLYP=FULL 2.209 2.346 2.092 2.295 2.097 2.097 2.097 2.113 2.113 2.086 2.076 2.112 2.122 2.091   2.126 2.091   2.099 2.078 2.078 2.081 2.080  
B2PLYP=FULLultrafine 2.208 2.346 2.092 2.295 2.097 2.096 2.097 2.113 2.113 2.085 2.076 2.112 2.122 2.090   2.126 2.091   2.099 2.078 2.078 2.081 2.080  
Configuration interaction CID   2.327 2.062 2.273 2.066     2.077     2.049   2.097 2.064         2.076 2.054 2.054 2.055 2.054  
CISD   2.333 2.065 2.278 2.068     2.079     2.050   2.099 2.065         2.077 2.055 2.054 2.055 2.055  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.361 2.078 2.311 2.078 2.078 2.079 2.093 2.093 2.076 2.064 2.097 2.112 2.078   2.122 2.078   2.091 2.068 2.068 2.068 2.069  
Coupled Cluster CCD   2.342 2.070 2.291 2.073 2.073 2.072 2.085 2.085 2.072 2.059 2.091 2.105 2.073   2.115 2.073   2.083 2.064 2.064 2.064 2.065  
CCSD         2.075 2.075 2.075 2.089 2.089 2.073 2.061 2.094 2.108 2.075 2.063 2.117 2.075 2.063 2.086 2.066 2.066 2.066 2.066  
CCSD=FULL         2.074         2.065 2.056 2.093 2.107 2.069 2.059 2.115 2.067 2.058 2.084 2.057 2.055 2.063 2.062  
CCSD(T)=FULL                                 dnf              
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ 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 2.225 2.090 2.231 2.091 2.248 2.258     2.056
density functional BLYP                 2.124
B1B95                 2.059
B3LYP 2.284 2.137 2.284 2.135 2.303 2.304     2.090
B3LYPultrafine                 2.090
B3PW91                 2.072
mPW1PW91                 2.066
M06-2X                 2.066
PBEPBE                 2.093
PBEPBEultrafine                 2.093
PBE1PBE                 2.064
HSEh1PBE                 2.066
TPSSh                 2.078
wB97X-D 2.250 2.109 2.251 2.108 2.267 2.265     2.063
B97D3                 2.103
Moller Plesset perturbation MP2 2.320 2.110 2.326 2.110 2.332 2.340     2.064
MP2=FULL                 2.061
MP3                 2.060
MP3=FULL                 2.058
B2PLYP                 2.079
B2PLYP=FULL                 2.078
B2PLYP=FULLultrafine                 2.078
Configuration interaction CID                 2.051
CISD                 2.052
Quadratic configuration interaction QCISD                 2.065
Coupled Cluster CCD                 2.060
CCSD                 2.063
CCSD=FULL                 2.059
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.