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Geometry Comparison

CH3OC2H5 (Ethane, methoxy-)


distance is atom 3 (C) to atom 8 (H)

Experimental bond length is 1.100  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.123
PM3 1.108
PM6 1.104
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 daug-cc-pVTZ
hartree fock HF 1.097 1.086 1.086 1.087 1.090 1.091 1.091 1.090 1.091 1.092   1.090 1.098 1.089 1.096 1.089 1.089
density functional LSDA 1.118 1.116 1.116 1.115 1.117 1.116 1.116 1.114 1.114 1.116   1.113 1.123 1.112 1.119 1.112  
BLYP 1.125 1.110 1.110 1.111 1.113 1.112 1.111 1.110 1.109 1.112   1.107 1.120 1.106      
B1B95 1.112 1.099 1.099 1.100 1.102 1.102 1.101 1.100 1.100 1.101   1.098 1.108 1.097 1.104 1.097  
B3LYP 1.115 1.102 1.102 1.102 1.104 1.104 1.103 1.102 1.102 1.104   1.101 1.112 1.099 1.107 1.099  
B3LYPultrafine   1.102     1.104 1.104 1.104 1.102       1.101 1.112 1.099 1.107 1.099  
B3PW91 1.114 1.103 1.103 1.103 1.105 1.104 1.104 1.103 1.103 1.105   1.102 1.111 1.101   1.100  
mPW1PW91 1.112 1.101 1.101 1.101 1.103 1.103 1.102 1.101 1.101 1.103   1.100 1.109 1.099 1.106 1.099  
M06-2X 1.109 1.100 1.100 1.100 1.103 1.103 1.103 1.101 1.100 1.102 1.098 1.099 1.109 1.098 1.105 1.097  
PBEPBE 1.123 1.113 1.113 1.112 1.114 1.114 1.113 1.112 1.112 1.114 2.661 1.111 1.121 1.110 1.116 1.109  
PBEPBEultrafine   1.113     1.114 1.114 1.113 1.112       1.111 1.121 1.110 1.116 1.109  
PBE1PBE 1.112 1.103 1.103 1.102 1.104 1.104 1.104 1.103 1.103 1.104   1.102 1.111 1.101 1.107 1.101  
HSEh1PBE 1.112   1.102 1.102 1.104 1.104 1.104 1.103 1.103 1.104   1.102 1.111   1.107 1.100  
TPSSh   1.103 1.103 1.102 1.104 1.104 1.103 1.102       1.101 1.111 1.101 1.107 1.100  
wB97X-D     1.103   1.103   1.102   1.101     1.099 1.102 1.098   1.098  
B97D3   1.109     1.108   1.107   1.106   1.103 1.105   1.103   1.104 1.104
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.116 1.100 1.100 1.104   1.098 1.098   1.102     1.098 1.112 1.097 1.109    
MP2=FULL 1.116 1.100 1.100 1.104 1.102 1.097 1.097 1.101 1.101     1.098 1.111 1.093 1.108    
MP3         1.102   1.097         1.098 1.111 1.096      
MP3=FULL         1.102   1.095         1.097 1.110 1.092      
MP4   1.105     1.106       1.105     1.101 1.115 1.100 1.112    
MP4=FULL   1.105     1.106       1.105       1.114 1.095 1.111    
B2PLYP 1.114 1.099 1.099 1.101 1.101 1.101 1.100 1.100 1.101 1.101   1.098 1.110 1.097 1.106 1.097  
B2PLYP=FULL 1.114 1.099 1.099 1.101 1.102 1.100 1.100 1.100 1.100 1.101   1.098 1.110 1.096 1.106 1.097  
B2PLYP=FULLultrafine         1.102               1.110 1.096   1.096  
Configuration interaction CID   1.097 1.097 1.100 1.096     1.096                  
CISD   1.097 1.097 1.100 1.097     1.096                  
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.105 1.105 1.108 1.105 1.099 1.099 1.104 1.104 1.100   1.100 1.113 1.098 1.110 1.099  
QCISD(T)         1.106             1.101 1.115 1.100 1.113    
QCISD(T)=FULL         1.106   1.099           1.114 1.095 1.112    
Coupled Cluster CCD   1.104 1.104 1.108   1.098 1.098 1.103 1.103 1.100   1.099 1.113 1.097 1.110    
CCSD         1.104         1.100   1.099 1.113 1.098 1.110 1.098  
CCSD=FULL         1.104         1.098   1.099 1.112 1.093 1.109 1.095  
CCSD(T)         1.106             1.101 1.115 1.100 1.113    
CCSD(T)=FULL         1.106             1.101 1.114 1.095 1.112    
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.093 1.096 1.091 1.092 1.088 1.088     1.088
density functional B3LYP 1.111 1.112 1.105 1.106 1.105 1.105     1.099
PBEPBE                 1.107
Moller Plesset perturbation MP2 1.116 1.111 1.109 1.103 1.110 1.110     1.096
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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