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Geometry Comparison

CCl2O (Phosgene)


distance is atom 1 (O) to atom 2 (C)

Experimental bond length is 1.177  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.198
PM6 1.185
composite G2 1.159
G3 1.159
G3B3 1.181
G4 1.175
CBS-Q 1.154

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 aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1.195 1.164 1.179 1.175 1.159 1.159 1.160 1.151 1.151 1.153 1.152 1.151 1.155 1.152 1.157 1.152 1.153   1.152
density functional BLYP 1.241 1.197 1.207 1.207 1.193 1.192 1.195 1.182 1.182 1.186     1.190 1.184 1.192        
B1B95 1.222   1.196 1.194 1.178 1.179 1.181 1.170 1.170 1.173     1.176 1.170 1.177 1.170      
B3LYP 1.226 1.185 1.197 1.195 1.181 1.181 1.183 1.172   1.175 1.173 1.172 1.178 1.173 1.180 1.174 1.174    
B3LYPultrafine         1.181   1.183             1.173   1.173      
B3PW91   1.186 1.198 1.196 1.181 1.181 1.183 1.172   1.175     1.178 1.173 1.180 1.173      
mPW1PW91   1.184   1.194 1.179 1.179 1.180 1.170 1.170 1.173     1.176 1.171 1.178        
M06-2X     1.195   1.176         1.169 1.169     1.169   1.169      
PBEPBE   1.198     1.192 1.192 1.194 1.183 1.183 1.187 1.184   1.190 1.185   1.185      
PBEPBEultrafine         1.192                            
PBE1PBE         1.179                            
HSEh1PBE   1.184     1.179   1.181             1.172          
TPSSh         1.184   1.185     1.179       1.178          
wB97X-D     1.192   1.177   1.178   1.170     1.170 1.178 1.170   1.170      
B97D3   1.195     1.188   1.190   1.180   1.180 1.180   1.181   1.181     1.181
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.197 1.211 1.214 1.190 1.195 1.198 1.181 1.183 1.181   1.184 1.189 1.184 1.194 1.182 1.185    
MP2=FULL   1.197     1.190 1.194 1.197 1.183   1.178     1.189 1.178 1.194 1.178 1.181    
MP3         1.182   1.179                        
MP3=FULL         1.178   1.179                        
MP4         1.199                            
B2PLYP         1.184         1.178       1.177   1.179      
B2PLYP=FULLultrafine         1.186               1.182 1.177   1.177   1.178  
Configuration interaction CID         1.176                            
CISD         1.177                            
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.193     1.187     1.178 1.178 1.176       1.176   1.176      
Coupled Cluster CCD         1.182                            
CCSD         1.184         1.174       1.174   1.175      
CCSD=FULL         1.184         1.172       1.171   1.170      
CCSD(T)         1.193                 1.182          
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 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 1.191 1.171 1.188 1.164 1.180 1.180     1.151
density functional B1B95 1.211 1.193              
B3LYP 1.215 1.195 1.212 1.188 1.204 1.204     1.174
PBEPBE                 1.184
Moller Plesset perturbation MP2 1.239 1.208 1.232 1.201 1.225 1.225     1.181
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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