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

Geometry Comparison

C6H12 (Cyclohexane)


distance is atom 1 (C) to atom 13 (H)

Experimental bond length is 1.093  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.121
PM3 1.107
PM6 1.101
composite G2 1.086
G3 1.086
G3B3 1.097
G4 1.095
CBS-Q 1.089

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 1.084 1.084 1.085 1.086 1.086 1.086 1.086 1.086 1.086 1.085 1.085 1.093 1.084 1.091 1.084
density functional LSDA 1.103 1.105 1.105 1.106 1.105 1.104 1.104 1.103 1.102 1.103     1.110 1.100 1.107  
SVWN   1.104     1.104   1.104                  
BLYP 1.112 1.104 1.104 1.105 1.104 1.103 1.104 1.101 1.101 1.102     1.110 1.098 1.107  
B1B95 1.100 1.095 1.095 1.095 1.095 1.094 1.094 1.092 1.092 1.093     1.100 1.090 1.097  
B3LYP 1.103 1.096 1.096 1.097 1.097 1.096 1.096 1.094 1.094 1.095 1.092 1.093 1.103 1.091 1.099 1.091
B3LYPultrafine         1.097                 1.092   1.092
B3PW91 1.102 1.098 1.098 1.097 1.097 1.096 1.096 1.095 1.094 1.095     1.102 1.093 1.100  
mPW1PW91 1.100 1.096 1.096 1.096 1.095 1.094 1.095 1.093 1.093 1.094     1.100 1.091 1.099  
M06-2X         1.095                      
PBEPBE 1.109 1.106 1.106 1.105 1.105 1.104 1.104 1.103 1.102 1.103 1.101   1.110 1.100 1.108  
PBEPBEultrafine         1.106                      
PBE1PBE         1.096                      
HSEh1PBE         1.096                      
TPSSh         1.097   1.097             1.093    
Moller Plesset perturbation MP2 1.106 1.097 1.097 1.101 1.096 1.091 1.092 1.095 1.095 1.092   1.092 1.104 1.090 1.102  
MP2=FULL 1.106 1.096 1.096 1.101 1.095 1.090 1.091 1.095 1.095 1.091     1.103 1.086 1.101  
MP3         1.096   1.091                  
MP3=FULL         1.096   1.090                  
MP4   1.102                            
B2PLYP         1.095                 1.091    
B2PLYP=FULLultrafine         1.096                      
Configuration interaction CID   1.092 1.092 1.095 1.090     1.089                
CISD   1.092 1.092 1.095 1.090     1.089                
Quadratic configuration interaction QCISD   1.100 1.100 1.104 1.099 1.092 1.093 1.098 1.098       1.106      
Coupled Cluster CCD   1.100 1.100 1.104 1.098 1.092 1.092 1.097         1.105      

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 1.092 1.087 1.088 1.085 1.085
density functional B1B95 1.104 1.103        
B3LYP 1.105 1.104 1.100 1.099 1.099 1.099
Moller Plesset perturbation MP2 1.114 1.106 1.105 1.097 1.107 1.107
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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