return to home page

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

Geometry Comparison

C4H10O (Propane, 2-methoxy-)


distance is atom 1 (C) to atom 2 (H)

Experimental bond length is 1.095  Å

original data displayed. press to display differences
differences displayed. press to display original data
Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.096
PM6 1.095
composite G3 1.086
G3B3 1.100
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 1.093 1.083 1.083 1.083 1.086 1.087 1.087 1.086 1.087 1.088 1.086 1.082 1.094 1.086 1.092 1.085
density functional LSDA 1.113 1.111 1.111 1.110 1.112 1.111 1.110 1.109 1.109 1.111     1.118 1.107 1.114  
SVWN   1.097     1.112   1.096                  
BLYP 1.120 1.107 1.107 1.106 1.108 1.107 1.106 1.105 1.105 1.107     1.115 1.102 1.110  
B1B95 1.108 1.097 1.097 1.096 1.098 1.098 1.097 1.096 1.096 1.098     1.105 1.093 1.100  
B3LYP 1.111 1.098 1.098 1.098 1.100 1.099 1.099 1.097   1.099 1.095 1.088 1.107 1.095    
B3LYPultrafine         1.100                      
B3PW91   1.099 1.099 1.098 1.100 1.100 1.099 1.098   1.100     1.107 1.096 1.103  
mPW1PW91   1.097   1.096 1.099 1.098 1.098 1.096 1.097 1.098     1.105   1.101  
M06-2X         1.089                      
PBEPBE   1.109     1.109 1.109 1.108 1.107 1.107 1.109 1.104   1.116 1.105    
PBEPBEultrafine         1.109                      
HSEh1PBE         1.090                      
Moller Plesset perturbation MP2FC   1.097 1.097 1.099 1.097 1.093 1.093 1.096 1.097     1.087 1.107      
MP2FU         1.096 1.092 1.092 1.095                
MP3         1.097                      
B2PLYP         1.088   1.088                  
Configuration interaction CID         1.091                      
CISD         1.091                      
Quadratic configuration interaction QCISD   1.101                            
Coupled Cluster CCD         1.417                      
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 1.093 1.087 1.088 1.085 1.085
density functional B1B95 1.106 1.107        
B3LYP 1.107 1.108 1.101 1.101 1.100 1.101
Moller Plesset perturbation MP2FC 1.111 1.107 1.104 1.098 1.105 1.105
Values that are outliers may reflect different atom numbering for different levels of theory.
Please use the error report form to report problems.