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

Geometry Comparison

C6H6 (Fulvene)


distance is atom 5 (C) to atom 6 (C)

Experimental bond length is 1.476  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.471
PM6 1.484
composite G2 1.479
G3 1.479
G3B3 1.480
G4 1.478

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 1.492 1.489 1.489 1.479 1.323 1.479   1.480 1.480   1.477 1.478 1.481 1.478 1.482 1.478
density functional LSDA 1.481 1.475 1.475 1.467 1.461 1.461 1.461 1.459 1.459 1.460     1.463 1.457 1.463  
SVWN   1.475     1.461   1.461                  
BLYP   1.498 1.498 1.490 1.484 1.484 1.484 1.483 1.483       1.486 1.480    
B3LYP     1.488 1.481   1.476 1.476 1.475       1.473 1.478 1.472 1.478  
B3LYPultrafine                           1.338   1.476
B3PW91 1.491 1.485 1.485 1.477 1.472 1.471 1.471 1.471         1.473 1.468    
mPW1PW91 1.489 1.484 1.484   1.470 1.470 1.470 1.469 1.469       1.471 1.467    
M06-2X         1.477                      
PBEPBE 1.496 1.492 1.492 1.483 1.477 1.476 1.477 1.475 1.476       1.478 1.473    
PBEPBEultrafine         1.355                      
PBE1PBE         1.470                      
HSEh1PBE         1.470                      
TPSSh         1.479   1.479             1.476    
Moller Plesset perturbation MP2 1.510 1.502 1.502 1.494 1.475 1.469 1.352 1.473 1.473     1.468 1.478 1.473 1.478  
MP2=FULL 1.510 1.502 1.502 1.494 1.473 1.467 1.468 1.471         1.476 1.467    
MP3         1.480   1.482                  
MP3=FULL         1.481   1.481                  
MP4 1.518 1.512     1.480                      
B2PLYP         1.474                 1.475    
B2PLYP=FULLultrafine         1.346                      
Configuration interaction CID   1.500     1.474                      
CISD   1.500     1.475                      
Quadratic configuration interaction QCISD 1.522 1.514   1.505 1.483 1.482 1.482 1.487 1.487       1.491      
QCISD(T)         1.482                      
Coupled Cluster CCD 1.523 1.512   1.504 1.481 1.480 1.481 1.485         1.490      
CCSD(T)         1.482                      

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 1.495 1.493 1.491 1.489 1.484 1.484
density functional B3LYP 1.500 1.493 1.494 1.487 1.487 1.487
Moller Plesset perturbation MP2 1.519 1.490 1.509 1.481 1.507 1.506
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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