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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

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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
G4 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                     1.095
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                      
PBE1PBE         1.100                      
HSEh1PBE         1.090                      
TPSSh         1.101   1.100             1.098    
Moller Plesset perturbation MP2   1.097 1.097 1.099 1.097 1.093 1.095 1.096 1.097     1.087 1.107      
MP2=FULL         1.096 1.092 1.092 1.095                
MP3         1.097   1.094                  
MP3=FULL         1.099   1.093                  
B2PLYP         1.088                 1.093    
B2PLYP=FULLultrafine         1.098                      
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 MP2 1.111 1.107 1.104 1.098 1.105 1.105
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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