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

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
hartree fock HF 1.081 1.068 1.068 1.070 2.095 1.074   1.073 1.073   1.071 1.072 1.080 1.071 1.079 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  
SVWN   1.090     1.094   1.093                  
BLYP   1.087 1.087 1.090 1.092 1.091 1.091 1.090 1.088       1.097 1.086    
B3LYP     1.080 1.082   1.084 1.084 1.083       1.081 1.090 1.080 1.089  
B3LYPultrafine                           2.115   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         1.083                      
PBEPBE 1.102 1.089 1.089 1.090 1.093 1.092 1.092 1.091 1.090       1.098 1.088    
PBEPBEultrafine         2.143                      
PBE1PBE         1.085                      
HSEh1PBE         1.084                      
TPSSh         1.085   1.084             1.082    
Moller Plesset perturbation MP2 1.099 1.083 1.083 1.088 1.086 1.080 2.127 1.085 1.084     1.081 1.093 1.079 1.092  
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         2.125                      
Configuration interaction CID   1.078     1.078                      
CISD   1.078     1.078                      
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 1.086 1.080 1.080 1.086         1.094      
CCSD(T)         1.088                      

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 1.074 1.078 1.073 1.076 1.070 1.070
density functional B3LYP 1.090 1.092 1.085 1.087 1.085 1.085
Moller Plesset perturbation MP2 1.097 1.094 1.092 1.087 1.092 1.091
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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