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

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
hartree fock HF 1.083 1.073 1.073 1.073 2.260 1.076   1.076 1.076   1.074 1.075 1.083 1.074 1.081 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  
SVWN   1.095     1.096   1.096                  
BLYP   1.093 1.093 1.093 1.094 1.093 1.094 1.092 1.091       1.100 1.089    
B3LYP     1.085 1.086   1.086 1.086 1.085       1.084 1.093 1.082 1.090  
B3LYPultrafine                           2.263   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         1.086                      
PBEPBE 1.104 1.094 1.094 1.094 1.095 1.094 1.095 1.094 1.093       1.100 1.091    
PBEPBEultrafine         2.281                      
PBE1PBE         1.087                      
HSEh1PBE         1.087                      
TPSSh         1.087   1.087             1.084    
Moller Plesset perturbation MP2 1.101 1.088 1.088 1.091 1.087 1.082 2.266 1.086 1.086     1.083 1.095 1.082 1.094  
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         2.269                      
Configuration interaction CID   1.082     1.080                      
CISD   1.083     1.080                      
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 1.088 1.082 1.082 1.088         1.096      
CCSD(T)         1.090                      

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 1.080 1.082 1.077 1.078 1.074 1.074
density functional B3LYP 1.095 1.095 1.089 1.090 1.088 1.088
Moller Plesset perturbation MP2 1.101 1.096 1.095 1.088 1.094 1.094
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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