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

Geometry Comparison

C3O2 (Carbon suboxide)


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

Experimental bond length is 1.251  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.275
PM6 1.276
composite G3 1.268
G3B3 1.278
G4 1.274
CBS-Q 1.285

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 1.261 1.256 1.256 1.264 1.268 1.268 1.269 1.267 1.267 1.277 1.281 1.264 1.288 1.279 1.292 1.280
density functional LSDA 1.289 1.269 1.269 1.276 1.278 1.278 1.279 1.272 1.272 1.273     1.283 1.271 1.281  
SVWN   1.269     1.278   1.279                  
BLYP 1.300 1.278 1.278 1.285 1.286 1.286 1.286 1.280 1.280 1.280     1.291 1.279 1.289  
B1B95 1.285 1.267 1.267 1.274 1.275 1.276 1.276 1.271 1.271 1.272     1.280 1.269 1.281  
B3LYP 1.288 1.269 1.269 1.276 1.278 1.278 1.278 1.273   1.272 1.271 1.271 1.282 1.272    
B3LYPultrafine         1.278                     1.273
B3PW91   1.269 1.269 1.275 1.277 1.277 1.278 1.273   1.273     1.281 1.272 1.281  
mPW1PW91   1.267   1.274 1.276 1.276 1.276 1.271 1.271 1.271     1.280   1.280  
M06-2X         1.278                      
PBEPBE   1.278     1.285 1.285 1.286 1.280 1.280 1.280 1.279   1.289 1.279    
PBEPBEultrafine         1.285                      
PBE1PBE         1.277                      
HSEh1PBE         1.276                      
TPSSh         1.281   1.281             1.274    
Moller Plesset perturbation MP2   1.276 1.276 1.291 1.280 1.280 1.281 1.279 1.279 1.275   1.279 1.291      
MP2=FULL         1.278 1.278 1.279 1.278                
MP3         1.291   1.278                  
MP3=FULL         1.277   1.278                  
MP4                           1.281    
B2PLYP         1.278                 1.275    
Configuration interaction CID         1.271                      
CISD         1.271                      
Quadratic configuration interaction QCISD   1.274             1.282              
Coupled Cluster CCD         1.277                      
CCSD         1.278                      
CCSD(T)         1.282     1.282   1.276       1.285    

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 1.296 1.296 1.273 1.273 1.269 1.269
density functional B1B95 1.312 1.311        
B3LYP 1.311 1.309 1.288 1.285 1.283 1.284
Moller Plesset perturbation MP2 1.328 1.311 1.300 1.288 1.297 1.297
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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