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Geometry Comparison

COBr2 (Carbonic dibromide)


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

Experimental bond length is 1.172  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.169
composite G2 1.155
G3 1.155
G3B3 1.176
G4 1.171
CBS-Q 1.152

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 daug-cc-pVTZ
hartree fock HF 1.202 1.170 1.178 1.175 1.155 1.155 1.158 1.148 1.148 1.152   1.148 1.152 1.149 1.147 1.154 1.149 1.147 1.149
ROHF   1.170 1.178 1.175 1.155 1.155 1.158 1.148 1.148       1.152 1.149 1.147 1.154 1.149 1.147  
density functional LSDA 1.237 1.200 1.200 1.200 1.182 1.182 1.187 1.173 1.173 1.179     1.180 1.174   1.182 1.174    
BLYP 1.251 1.203 1.208 1.208 1.187 1.189 1.193 1.180 1.180 1.186     1.187 1.180          
B1B95 1.229   1.194 1.193 1.175 1.175 1.178 1.166 1.166 1.172     1.172 1.167   1.174 1.168    
B3LYP 1.236 1.191 1.197 1.196 1.178 1.178 1.182 1.169 1.169 1.175   1.169 1.175 1.169 1.168 1.177 1.170 1.168  
B3LYPultrafine         1.177                       1.169    
B3PW91 1.233 1.192 1.199 1.197 1.178 1.178 1.181 1.169 1.169 1.175     1.175 1.170          
mPW1PW91 1.230 1.190 1.196 1.195 1.175 1.175 1.179 1.167 1.167 1.173     1.173 1.168   1.175 1.168    
M06-2X     1.195               1.164                
PBEPBE 1.246 1.205 1.210 1.208 1.189 1.189 1.193 1.181 1.181 1.187     1.187 1.182   1.189 1.182    
PBE1PBE         1.176                            
TPSSh         1.179   1.181     1.174       1.172          
wB97X-D     1.188   1.173   1.174   1.166     1.167 1.174 1.166     1.166    
B97D3   1.201     1.185   1.188   1.176   1.175 1.176   1.177     1.177   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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1.244 1.205 1.211 1.216 1.185 1.190 1.195 1.176 1.181 1.185   1.181 1.187 1.182   1.193 1.184    
MP2=FULL 1.244 1.205 1.211 1.216 1.189 1.189 1.194 1.180 1.180 1.183     1.186 1.179   1.193 1.175    
ROMP2 dnf   dnf dnf dnf dnf dnf dnf dnf dnf     dnf dnf   dnf      
MP3         1.175   1.175                        
MP3=FULL         1.174   1.176                        
MP4   1.212     1.196       1.187         1.189          
B2PLYP                           1.172          
B2PLYP=FULLultrafine         1.182               1.180 1.174     1.174    
Configuration interaction CID   1.188 1.192 1.197 1.171     1.162                      
CISD   1.190 1.193 1.199 1.173     1.163                      
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.201 1.207 1.210 1.185 1.185 1.189 1.176 1.176 1.178     1.182 1.175   1.187 1.176    
QCISD(T)         1.189               1.186 1.181          
Coupled Cluster CCD   1.194 1.200 1.204 1.179 1.179 1.183 1.170 1.170 1.173     1.176 1.170   1.181 1.171    
CCSD         1.182               1.179 1.173          
CCSD(T)         1.188               1.185 1.180 dnf 1.191 dnf dnf  
CCSD(T)=FULL         1.187               1.185 1.177   1.190 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 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   1.189   1.181 1.182     1.149
density functional B3LYP 1.214   1.211   1.204 1.205     1.168
PBEPBE                 1.177
Moller Plesset perturbation MP2 1.239   1.233   1.227 1.227     1.175
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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