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

Geometry Comparison

C3O2 (Carbon suboxide)


distance is atom 2 (C) to atom 4 (O)

Experimental bond length is 1.146  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.171
PM6 1.162
composite G3 1.140
G3B3 1.170
G4 1.159
CBS-Q 1.133

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
hartree fock HF 1.180 1.159 1.159 1.161 1.140 1.140 1.140 1.131 1.131 1.130 1.127 1.130 1.134 1.128 1.134 1.128
density functional LSDA 1.225 1.189 1.189 1.192 1.173 1.173 1.173 1.163 1.163 1.166     1.171 1.162 1.170  
SVWN   1.189     1.173   1.173                  
BLYP 1.240 1.202 1.202 1.206 1.185 1.185 1.186 1.176 1.176 1.177     1.183 1.175 1.182  
B1B95 1.216 1.183 1.183 1.186 1.164 1.166 1.166 1.157 1.157 1.159     1.164 1.154 1.163  
B3LYP 1.222 1.187 1.187 1.190 1.170 1.170 1.170 1.161   1.162 1.158 1.160 1.168 1.160    
B3LYPultrafine         1.170                     1.156
B3PW91   1.186 1.186 1.189 1.169 1.169 1.168 1.159   1.161     1.166 1.158 1.165  
mPW1PW91   1.183   1.185 1.165 1.165 1.165 1.156 1.156 1.158     1.163   1.162  
M06-2X         1.161                      
PBEPBE   1.200     1.182 1.182 1.182 1.173 1.173 1.175 1.171   1.180 1.172    
PBEPBEultrafine         1.182                      
PBE1PBE         1.166                      
HSEh1PBE         1.166                      
TPSSh         1.169   1.168             1.159    
Moller Plesset perturbation MP2   1.203 1.203 1.210 1.183 1.183 1.184 1.172 1.172 1.170   1.170 1.180      
MP2=FULL         1.182 1.182 1.183 1.171                
MP3         1.161   1.161                  
MP3=FULL         1.161   1.160                  
MP4                           1.181    
B2PLYP         1.176                 1.160    
Configuration interaction CID         1.157                      
CISD         1.158                      
Quadratic configuration interaction QCISD   1.194             1.161              
Coupled Cluster CCD         1.167                      
CCSD         1.170                      
CCSD(T)         1.179     1.167   1.166       1.164    

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 1.174 1.151 1.171 1.144 1.165 1.164
density functional B1B95 1.201 1.179        
B3LYP 1.207 1.183 1.203 1.176 1.196 1.196
Moller Plesset perturbation MP2 1.231 1.196 1.223 1.189 1.218 1.218
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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