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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 daug-cc-pVTZ
hartree fock HF 1.495 1.485 1.485 1.479 1.477 1.477   1.477 1.477   1.474 1.476 1.478 1.474 1.478 1.474 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    
BLYP   1.496 1.496 1.491 1.488 1.483 1.484 1.482 1.482       1.485 1.479      
B1B95                               1.466  
B3LYP     1.487 1.482   1.475 1.476 1.474   1.473   1.473 1.477 1.471 1.477 1.474  
B3LYPultrafine                               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     1.489   1.475           1.471            
PBEPBE 1.500 1.489 1.489 1.483 1.476 1.476 1.477 1.474 1.474   1.358   1.477 1.472      
PBEPBEultrafine         1.476                        
PBE1PBE         1.469                        
HSEh1PBE   1.481     1.469   1.469             1.465      
TPSSh         1.478   1.479     1.476       1.474      
wB97X-D     1.487   1.477   1.478   1.475     1.474 1.478 1.472   1.472  
B97D3   1.493     1.483   1.484   1.481   1.478 1.474   1.478   1.473 1.473
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 1.511 1.497 1.497 1.492 1.474 1.467 1.468 1.476 1.470     1.466 1.475 1.470 1.475 1.470  
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         1.471               1.475 1.466   1.466  
Configuration interaction CID   1.495     1.472                        
CISD   1.495     1.473                        
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 1.522 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 1.482 1.478 1.479 1.482         1.486        
CCSD(T)         1.479                        
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 1.494 1.491 1.490 1.486 1.483 1.483     1.474
density functional B3LYP 1.500 1.492 1.494 1.485 1.486 1.486     1.474
PBEPBE                 1.477
Moller Plesset perturbation MP2 1.515 1.488 1.506 1.478 1.503 1.503     1.470
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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