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Geometry Comparison

C6H6 (Fulvene)


distance is atom 5 (C) to atom 11 (H)

Experimental bond length is 1.080  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.088
PM6 1.074
composite G2 1.073
G3 1.073
G3B3 1.085
G4 1.083

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 1.081 1.068 1.068 1.070 1.073 1.074   1.073 1.073   1.071 1.072 1.080 1.071 1.079 1.071 1.071
density functional LSDA 1.098 1.090 1.090 1.092 1.094 1.093 1.093 1.093 1.091 1.092     1.099 1.090 1.098    
BLYP   1.087 1.087 1.090 1.092 1.091 1.091 1.090 1.088       1.097 1.086      
B1B95                               1.078  
B3LYP     1.080 1.082   1.084 1.084 1.083   1.082   1.081 1.090 1.080 1.089 1.080  
B3LYPultrafine                               1.080  
B3PW91 1.096 1.081 1.081 1.082 1.085 1.084 1.084 1.084         1.090 1.081      
mPW1PW91 1.094 1.080 1.080   1.083 1.083 1.083 1.082 1.081       1.089 1.080      
M06-2X     1.080   1.083           1.080            
PBEPBE 1.102 1.089 1.089 1.090 1.093 1.092 1.092 1.091 1.090   2.131   1.098 1.088      
PBEPBEultrafine         1.093                        
PBE1PBE         1.085                        
HSEh1PBE   1.080     1.084   1.084             1.081      
TPSSh         1.085   1.084     1.083       1.082      
wB97X-D     1.080   1.084   1.084   1.082     1.081 1.084 1.080   1.080  
B97D3   1.085     1.089   1.088   1.086   1.084 1.085   1.084   1.084 1.084
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 1.099 1.083 1.083 1.088 1.086 1.080 1.081 1.085 1.084     1.081 1.093 1.079 1.092 1.080  
MP2=FULL 1.099 1.083 1.083 1.088 1.085 1.079 1.080 1.085         1.092 1.074      
MP3         1.084   1.079                    
MP3=FULL         1.085   1.078                    
MP4 1.105 1.087     1.088                        
B2PLYP         1.083                 1.079      
B2PLYP=FULLultrafine         1.083               1.090 1.077   1.078  
Configuration interaction CID   1.078     1.078                        
CISD   1.078     1.078                        
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 1.106 1.086   1.091 1.087 1.080 1.081 1.086 1.085       1.094        
QCISD(T)         1.088                        
Coupled Cluster CCD 1.106 1.086   1.090 1.087 1.080 1.080 1.086         1.094        
CCSD(T)         1.088                        
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 1.074 1.078 1.073 1.076 1.070 1.070     1.071
density functional B3LYP 1.090 1.092 1.085 1.087 1.085 1.085     1.080
PBEPBE                 1.088
Moller Plesset perturbation MP2 1.097 1.094 1.092 1.087 1.092 1.091     1.080
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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