return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Comparisons > Bonds, angles OR Comparisons > Geometry > Bonds, angles

Geometry Comparison

CH3OC2H5 (Ethane, methoxy-)


distance is atom 1 (C) to atom 5 (H)

Experimental bond length is 1.086  Å

Display Options
Switch to bar chart display
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.118
PM3 1.093
PM6 1.098
composite G2 1.081
G3 1.081
G3B3 1.094
G4 1.093
CBS-Q 1.085

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 1.091 1.079 1.079 1.078 1.081 1.082 1.082 1.081 1.082 1.083   1.081 1.089 1.080 1.087 1.080 1.080
density functional LSDA 1.107 1.102 1.102 1.100 1.102 1.101 1.101 1.099 1.099 1.102   1.098 1.108 1.098 1.105 1.098  
BLYP 1.114 1.100 1.100 1.099 1.101 1.100 1.099 1.097 1.097 1.100   1.096 1.107 1.095      
B1B95 1.103 1.090 1.090 1.088 1.091 1.091 1.090 1.088 1.088 1.090   1.087 1.096 1.086 1.093 1.086  
B3LYP 1.106 1.092 1.092 1.091 1.094 1.093 1.093 1.090 1.091 1.093   1.089 1.100 1.089 1.096 1.088  
B3LYPultrafine   1.092     1.094 1.093 1.093 1.090       1.089 1.100 1.089 1.096 1.088  
B3PW91 1.105 1.093 1.093 1.091 1.094 1.093 1.093 1.091 1.091 1.093   1.090 1.099 1.090   1.089  
mPW1PW91 1.103 1.091 1.091 1.089 1.092 1.091 1.091 1.089 1.090 1.092   1.089 1.098 1.088 1.095 1.088  
M06-2X 1.101 1.091 1.091 1.089 1.092 1.091 1.091 1.089 1.089 1.091 1.088 1.088 1.097 1.088 1.095 1.087  
PBEPBE 1.112 1.101 1.101 1.099 1.102 1.101 1.101 1.099 1.099 1.101 1.516 1.098 1.107 1.097 1.104 1.097  
PBEPBEultrafine   1.102     1.102 1.101 1.101 1.099       1.098 1.107 1.097 1.104 1.097  
PBE1PBE 1.103 1.093 1.093 1.090 1.093 1.093 1.092 1.091 1.091 1.093   1.090 1.099 1.090 1.096 1.090  
HSEh1PBE 1.104   1.092 1.090 1.093 1.092 1.092 1.091 1.091 1.093   1.090 1.099   1.096 1.089  
TPSSh   1.093 1.093 1.090 1.093 1.092 1.092 1.090       1.090 1.099 1.090 1.096 1.090  
wB97X-D     1.092   1.093   1.092   1.091     1.089 1.092 1.088   1.088  
B97D3   1.098     1.098   1.097   1.095   1.093 1.094   1.093   1.093 1.093
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 1.109 1.092 1.092 1.093   1.087 1.087   1.091     1.087 1.100 1.086 1.098    
MP2=FULL 1.108 1.091 1.091 1.093 1.090 1.086 1.085 1.089 1.090     1.086 1.099 1.083 1.097    
MP3         1.091   1.086         1.087 1.101 1.086      
MP3=FULL         1.091   1.085         1.087 1.100 1.082      
MP4   1.096     1.095       1.094     1.090 1.103 1.089 1.102    
MP4=FULL   1.096     1.095       1.094       1.102 1.085 1.101    
B2PLYP 1.105 1.090 1.090 1.090 1.091 1.089 1.089 1.089 1.089 1.090   1.087 1.098 1.086 1.095 1.087  
B2PLYP=FULL 1.105 1.090 1.090 1.090 1.091 1.089 1.089 1.089 1.089 1.090   1.087 1.098 1.086 1.095 1.086  
B2PLYP=FULLultrafine         1.091               1.098 1.086   1.086  
Configuration interaction CID   1.089 1.089 1.090 1.087     1.085                  
CISD   1.089 1.089 1.090 1.087     1.086                  
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   1.096 1.096 1.097 1.094 1.088 1.088 1.093 1.093 1.090   1.089 1.102 1.088 1.100 1.089  
QCISD(T)         1.095             1.091 1.104 1.089 1.102    
QCISD(T)=FULL         1.095   1.088           1.103 1.086 1.101    
Coupled Cluster CCD   1.096 1.096 1.097   1.087 1.087 1.092 1.092 1.090   1.088 1.102 1.087 1.100    
CCSD         1.094         1.090   1.089 1.102 1.087 1.100 1.089  
CCSD=FULL         1.094         1.089   1.088 1.101 1.084 1.099 1.086  
CCSD(T)         1.095             1.091 1.104 1.089 1.102    
CCSD(T)=FULL         1.095             1.090 1.103 1.086 1.101    
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 1.083 1.088 1.081 1.084 1.078 1.078     1.081
density functional B3LYP 1.099 1.102 1.094 1.096 1.093 1.094     1.089
PBEPBE                 1.097
Moller Plesset perturbation MP2 1.104 1.101 1.097 1.092 1.099 1.099     1.086
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
Please use the error report form to report problems.