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

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
hartree fock HF 1.324 1.334 1.334 1.339 1.471 1.332   1.332 1.332   1.330 1.330 1.337 1.329 1.338 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  
SVWN   1.356     1.354   1.357                  
BLYP   1.367 1.367 1.371 1.365 1.365 1.369 1.362 1.362       1.369 1.359    
B3LYP     1.355 1.359   1.353 1.356 1.351       1.349 1.357 1.348 1.358  
B3LYPultrafine                           1.468   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         1.347                      
PBEPBE 1.368 1.367 1.367 1.369 1.364 1.363 1.366 1.361 1.361       1.366 1.358    
PBEPBEultrafine         1.476                      
PBE1PBE         1.351                      
HSEh1PBE         1.351                      
TPSSh         1.355   1.357             1.348    
Moller Plesset perturbation MP2 1.366 1.366 1.366 1.374 1.357 1.359 1.469 1.362 1.362     1.357 1.370 1.354 1.374  
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         1.470                      
Configuration interaction CID   1.347     1.340                      
CISD   1.348     1.340                      
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 1.351 1.351 1.354 1.353         1.361      
CCSD(T)         1.360                      

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 1.364 1.356 1.352 1.340 1.349 1.348
density functional B3LYP 1.385 1.379 1.374 1.363 1.369 1.369
Moller Plesset perturbation MP2 1.407 1.388 1.391 1.371 1.388 1.388
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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