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Geometry Comparison

C6H6 (Fulvene)


distance is atom 3 (C) to atom 5 (C)

Experimental bond length is 1.355  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.355
PM6 1.354
composite G2 1.332
G3 1.332
G3B3 1.353
G4 1.349

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 daug-cc-pVTZ
hartree fock HF 1.324 1.334 1.334 1.339 1.333 1.332   1.332 1.332   1.330 1.330 1.337 1.329 1.338 1.330 1.330
density functional LSDA 1.359 1.356 1.356 1.360 1.354 1.354 1.357 1.350 1.350 1.351     1.358 1.348 1.359    
BLYP   1.367 1.367 1.371 1.364 1.365 1.369 1.362 1.362       1.369 1.359      
B1B95                               1.340  
B3LYP     1.355 1.359   1.353 1.356 1.351   1.350   1.349 1.357 1.348 1.358 1.346  
B3LYPultrafine                               1.346  
B3PW91 1.355 1.355 1.355 1.358 1.353 1.352 1.355 1.350         1.356 1.347      
mPW1PW91 1.352 1.353 1.353   1.350 1.350 1.353 1.348 1.348       1.353 1.345      
M06-2X     1.351   1.347           1.343            
PBEPBE 1.368 1.367 1.367 1.369 1.364 1.363 1.366 1.361 1.361   1.472   1.366 1.358      
PBEPBEultrafine         1.364                        
PBE1PBE         1.351                        
HSEh1PBE   1.353     1.351   1.353             1.346      
TPSSh         1.355   1.357     1.351       1.348      
wB97X-D     1.351   1.347   1.349   1.344     1.342 1.349 1.341   1.341  
B97D3   1.364     1.360   1.362   1.357   1.354 1.358   1.354   1.357 1.357
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.366 1.366 1.366 1.374 1.357 1.359 1.363 1.359 1.362     1.357 1.370 1.354 1.374 1.355  
MP2=FULL 1.366 1.366 1.366 1.374 1.356 1.358 1.362 1.361         1.369 1.349      
MP3         1.351   1.351                    
MP3=FULL         1.350   1.353                    
MP4 1.368 1.368     1.362                        
B2PLYP         1.355                 1.348      
B2PLYP=FULLultrafine         1.355               1.361 1.350   1.350  
Configuration interaction CID   1.347     1.340                        
CISD   1.348     1.340                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD 1.368 1.362   1.369 1.353 1.353 1.356 1.355 1.355       1.363        
QCISD(T)         1.361                        
Coupled Cluster CCD 1.367 1.359   1.367 1.352 1.351 1.354 1.353         1.361        
CCSD(T)         1.360                        
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 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 1.364 1.356 1.352 1.340 1.349 1.348     1.329
density functional B3LYP 1.385 1.379 1.374 1.363 1.369 1.369     1.346
PBEPBE                 1.355
Moller Plesset perturbation MP2 1.407 1.388 1.391 1.371 1.388 1.388     1.354
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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