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Geometry Comparison

C6H6 (Fulvene)


distance is atom 2 (C) to atom 7 (H)

Experimental bond length is 1.130  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.086
PM6 1.081
composite G2 1.075
G3 1.075
G3B3 1.088
G4 1.086

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 1.083 1.073 1.073 1.073 1.076 1.076   1.076 1.076   1.074 1.075 1.083 1.074 1.081 1.074 1.074
density functional LSDA 1.100 1.095 1.095 1.095 1.096 1.096 1.096 1.095 1.094 1.095     1.102 1.092 1.100    
BLYP   1.093 1.093 1.093 1.094 1.093 1.094 1.092 1.091       1.100 1.089      
B1B95                               1.081  
B3LYP     1.085 1.086   1.086 1.086 1.085   1.085   1.084 1.093 1.082 1.090 1.082  
B3LYPultrafine                               1.082  
B3PW91 1.098 1.086 1.086 1.086 1.087 1.086 1.087 1.086         1.093 1.084      
mPW1PW91 1.096 1.085 1.085   1.086 1.085 1.085 1.085 1.084       1.091 1.082      
M06-2X     1.085   1.086           1.082            
PBEPBE 1.104 1.094 1.094 1.094 1.095 1.094 1.095 1.094 1.093   2.274   1.100 1.091      
PBEPBEultrafine         1.095                        
PBE1PBE         1.087                        
HSEh1PBE   1.086     1.087   1.086             1.083      
TPSSh         1.087   1.087     1.086       1.084      
wB97X-D     1.086   1.087   1.087   1.085     1.084 1.087 1.083   1.083  
B97D3   1.090     1.092   1.091   1.089   1.087 1.088   1.087   1.087 1.087
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 1.101 1.088 1.088 1.091 1.087 1.082 1.083 1.087 1.086     1.083 1.095 1.082 1.094 1.083  
MP2=FULL 1.101 1.087 1.087 1.091 1.087 1.081 1.082 1.086         1.094 1.078      
MP3         1.086   1.081                    
MP3=FULL         1.087   1.080                    
MP4 1.106 1.092     1.090                        
B2PLYP         1.085                 1.081      
B2PLYP=FULLultrafine         1.085               1.092 1.080   1.080  
Configuration interaction CID   1.082     1.080                        
CISD   1.083     1.080                        
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 1.107 1.091   1.094 1.089 1.083 1.083 1.088 1.088       1.096        
QCISD(T)         1.090                        
Coupled Cluster CCD 1.107 1.090   1.094 1.089 1.082 1.082 1.088         1.096        
CCSD(T)         1.090                        
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 1.080 1.082 1.077 1.078 1.074 1.074     1.074
density functional B3LYP 1.095 1.095 1.089 1.090 1.088 1.088     1.083
PBEPBE                 1.091
Moller Plesset perturbation MP2 1.101 1.096 1.095 1.088 1.094 1.094     1.082
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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