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

Geometry Comparison

CH3OC2H5 (Ethane, methoxy-)


distance is atom 5 (O) to atom 6 (C)

Experimental bond length is 1.097  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
PM6 1.103
composite G2 1.090
G3 1.090
G3B3 1.105
G4 1.104
CBS-Q 1.093

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 1.097 1.086 1.086 1.087 1.398 1.091   1.090 1.091 1.092 1.090 1.090 1.098 1.089 1.096 1.089
density functional LSDA 1.118 1.116 1.116 1.116 1.117 1.117 1.116 1.115 1.114 1.117     1.124 1.112 1.119  
SVWN   1.116     1.117   1.116                  
BLYP 1.125 1.110 1.110 1.111   1.112 1.111 1.109 1.109 1.112     1.120 1.106 1.114  
B3LYP 1.115 1.102 1.102 1.102   1.104 1.103 1.102   1.104 1.099 1.100   1.099    
B3LYPultrafine                           1.416   1.099
B3PW91   1.103 1.103 1.102   1.104 1.104 1.103   1.105     1.111 1.101 1.107  
mPW1PW91   1.101   1.100 1.103 1.103 1.102 1.101 1.101 1.103     1.109 1.099 1.106  
M06-2X         1.103                      
PBEPBE   1.113     1.115 1.114 1.113 1.112 1.111 1.114 1.109   1.121 1.110   1.109
PBEPBEultrafine         1.421                      
PBE1PBE         1.104                      
HSEh1PBE         1.104                      
TPSSh         1.102   1.101             1.098    
Moller Plesset perturbation MP2   1.101 1.101 1.104   1.098 1.419 1.101 1.102     1.098 1.111 1.095 1.109  
MP2=FULL   1.101       1.097 1.097 1.101         1.110 1.091    
MP3         1.102   1.098                  
MP3=FULL         1.100   1.094                  
B2PLYP         1.102                 1.095    
B2PLYP=FULLultrafine         1.415                      
Quadratic configuration interaction QCISD   1.105     1.105     1.104                

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 1.093 1.096 1.090 1.092 1.088 1.088
density functional B3LYP 1.111 1.112 1.105 1.106 1.105 1.105
Moller Plesset perturbation MP2 1.116 1.111 1.109 1.103 1.110 1.110
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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