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

Geometry Comparison

C6H6 (Fulvene)


distance is atom 1 (C) to atom 3 (C)

Experimental bond length is 1.470  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.478
PM6 1.493
composite G2 1.477
G3 1.477
G3B3 1.479
G4 1.477

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 1.495 1.485 1.485 1.479 1.331 1.477   1.477 1.477   1.474 1.476 1.478 1.474 1.478 1.474
density functional LSDA 1.484 1.472 1.472 1.467 1.459 1.459 1.460 1.457 1.457 1.456     1.461 1.454 1.460  
SVWN   1.472     1.459   1.460                  
BLYP   1.496 1.496 1.491 1.483 1.483 1.484 1.482 1.482       1.485 1.479    
B3LYP     1.487 1.482   1.475 1.476 1.474       1.473 1.477 1.471 1.477  
B3LYPultrafine                           1.349   1.474
B3PW91 1.496 1.483 1.483 1.478 1.471 1.471 1.472 1.469         1.472 1.467    
mPW1PW91 1.493 1.481 1.481   1.469 1.469 1.470 1.468 1.468       1.470 1.465    
M06-2X         1.475                      
PBEPBE 1.500 1.489 1.489 1.483 1.476 1.476 1.477 1.474 1.474       1.477 1.472    
PBEPBEultrafine         1.365                      
PBE1PBE         1.469                      
HSEh1PBE         1.469                      
TPSSh         1.478   1.479             1.474    
Moller Plesset perturbation MP2 1.511 1.497 1.497 1.492 1.474 1.467 1.363 1.470 1.470     1.466 1.475 1.470 1.475  
MP2=FULL 1.510 1.497 1.497 1.492 1.472 1.466 1.467 1.469         1.474 1.463    
MP3         1.477   1.480                  
MP3=FULL         1.479   1.480                  
MP4 1.518 1.505     1.477                      
B2PLYP         1.472                 1.473    
B2PLYP=FULLultrafine         1.355                      
Configuration interaction CID   1.495     1.472                      
CISD   1.495     1.473                      
Quadratic configuration interaction QCISD 1.522 1.506   1.501 1.480 1.479 1.480 1.483 1.482       1.487      
QCISD(T)         1.479                      
Coupled Cluster CCD 1.524 1.506   1.501 1.479 1.478 1.479 1.482         1.486      
CCSD(T)         1.479                      

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 1.494 1.491 1.490 1.486 1.483 1.483
density functional B3LYP 1.500 1.492 1.494 1.485 1.486 1.486
Moller Plesset perturbation MP2 1.515 1.488 1.506 1.478 1.503 1.503
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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