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

Geometry Comparison

C6H6 (Fulvene)


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

Experimental bond length is 1.349  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.331
PM6 1.332
composite G2 1.325
G3 1.325
G3B3 1.344
G4 1.339

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 1.319 1.321 1.321 1.329 1.474 1.325   1.325 1.325   1.322 1.322 1.329 1.322 1.331 1.322
density functional LSDA 1.353 1.341 1.341 1.347 1.344 1.344 1.346 1.339 1.339 1.340     1.347 1.337 1.347  
SVWN   1.341     1.344   1.346                  
BLYP   1.353 1.353 1.359 1.356 1.356 1.358 1.352 1.352       1.358 1.349    
B3LYP     1.341 1.347   1.344 1.347 1.341       1.339 1.347 1.338 1.348  
B3LYPultrafine                           1.469   1.337
B3PW91 1.350 1.341 1.341 1.347 1.344 1.343 1.346 1.341         1.346 1.337    
mPW1PW91 1.347 1.339 1.339   1.341 1.341 1.343 1.338 1.338       1.344 1.335    
M06-2X         1.338                      
PBEPBE 1.363 1.352 1.352 1.357 1.354 1.354 1.356 1.351 1.351       1.356 1.348    
PBEPBEultrafine         1.477                      
PBE1PBE         1.342                      
HSEh1PBE         1.342                      
TPSSh         1.347   1.349             1.340    
Moller Plesset perturbation MP2 1.361 1.350 1.350 1.360 1.348 1.349 1.470 1.351 1.351     1.345 1.359 1.343 1.362  
MP2=FULL 1.361 1.350 1.350 1.360 1.347 1.347 1.351 1.350         1.358 1.337    
MP3         1.343   1.343                  
MP3=FULL         1.342   1.344                  
MP4 1.365 1.354     1.353                      
B2PLYP         1.346                 1.339    
B2PLYP=FULLultrafine         1.472                      
Configuration interaction CID   1.334     1.331                      
CISD   1.334     1.332                      
Quadratic configuration interaction QCISD 1.364 1.349   1.358 1.345 1.345 1.347 1.346 1.346       1.354      
QCISD(T)         1.353                      
Coupled Cluster CCD 1.363 1.346   1.356 1.343 1.342 1.345 1.344         1.352      
CCSD(T)         1.352                      

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 1.356 1.352 1.342 1.333 1.338 1.338
density functional B3LYP 1.376 1.371 1.362 1.353 1.358 1.358
Moller Plesset perturbation MP2 1.395 1.379 1.376 1.359 1.375 1.374
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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