return to home page

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

Geometry Comparison

C6H8 (1,3-Cyclohexadiene)


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

Experimental bond length is 1.100  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
PM6 1.113
composite G2 2.235
G3 2.235
G3B3 2.247
G4 1.095

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 1.088 1.083 1.083 1.084 2.235 1.086   1.085 1.086 1.086 1.084 1.085 1.092 1.083 1.090 1.083
density functional LSDA 1.104 1.104 1.104 1.105 1.104 1.103 1.104 1.102 1.102 1.103     1.109 1.100 1.107  
SVWN   1.107     1.104   1.105                  
BLYP 1.113 1.103 1.103 1.104 1.104 1.103 1.103 1.101 1.100 1.102     1.109 1.097 1.106  
B1B95 1.101 1.094 1.094 1.094 1.094 1.093 1.093 1.092 1.092 1.093     1.099 1.089 1.096 1.089
B3LYP 1.104 1.095 1.095 1.097 1.096 1.095 1.096 1.094   1.095 1.091 1.095 1.102 1.091    
B3LYPultrafine         1.096                 2.238   1.091
B3PW91   1.096 1.096 1.097 1.096 1.095 1.096 1.095   1.095     1.101 1.092 1.099  
mPW1PW91   1.095 1.095 1.095 1.095 1.094 1.094 1.093 1.093 1.094     1.100 1.091 2.246  
M06-2X         1.095                      
PBEPBE   1.104     1.104 1.103 1.103 1.102 1.102 1.103 1.100   1.109 1.100    
PBEPBEultrafine         2.254                      
PBE1PBE         1.096                      
HSEh1PBE         1.097                      
TPSSh         1.096   1.095             1.092    
Moller Plesset perturbation MP2   1.096 1.096 1.100 2.250 1.091 2.241 1.094 1.095     1.092 1.103 1.089    
MP2=FULL   1.096 1.096 1.100 1.095   1.090 1.094         1.102 1.086    
MP3         1.095   1.090                  
MP3=FULL         1.095   1.089                  
MP4       1.100                        
B2PLYP         1.096                 1.090    
B2PLYP=FULLultrafine         2.243                      
Configuration interaction CID         1.089                      
CISD         1.090                      
Quadratic configuration interaction QCISD   1.100     1.098 1.092                    

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 1.090 1.091 1.086 1.087 1.084 1.084
density functional B1B95 1.103 1.103        
B3LYP 1.105 1.105 1.099 1.098 1.098 1.098
Moller Plesset perturbation MP2 1.113 1.106 1.104 1.096 1.106 1.106
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.