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

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
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
density functional LSDA 1.228 1.189 1.199 1.198 1.185 1.185 1.187 1.175 1.175 1.179     1.183 1.177 1.184    
SVWN   1.189     1.185   1.187                    
BLYP 1.241 1.197 1.207 1.207 1.192 1.192 1.195 1.182 1.182 1.186     1.190 1.184 1.192    
B1B95 1.222 1.183 1.196 1.194 1.178 1.179 1.181 1.170 1.170 1.173     1.176 1.170 1.177    
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    
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         1.176                        
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         1.179                        
TPSSh         1.184   1.185             1.178      
Moller Plesset perturbation MP2   1.197 1.211 1.214 1.190 1.195 1.198 1.183 1.183     1.184 1.189 1.181 1.194   1.185
MP2=FULL   1.197     1.190 1.194 1.197 1.183         1.189 1.178 1.194   1.181
MP3         1.182   1.179                    
MP3=FULL         1.178   1.179                    
MP4         1.199                        
B2PLYP         1.186                 1.177      
B2PLYP=FULLultrafine         1.186                        
Configuration interaction CID         1.176                        
CISD         1.177                        
Quadratic configuration interaction QCISD   1.193     1.190     1.178 1.178         1.177      
Coupled Cluster CCD         1.185                        
CCSD         1.188                        
CCSD(T)         1.193                 1.182      

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 1.191 1.171 1.188 1.164 1.180 1.180
density functional B1B95 1.211 1.193        
B3LYP 1.215 1.195 1.212 1.188 1.204 1.204
Moller Plesset perturbation MP2 1.239 1.208 1.232 1.201 1.225 1.225
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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