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

Geometry Comparison

CH2C(CH3)OCH3 (1-Propene, 2-methoxy-)


distance is atom 11 (C) to atom 12 (H)

Experimental bond length is 1.087  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.085
PM6 1.028
composite G3 1.074
G3B3 1.084
G4 1.083
CBS-Q 1.076

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 1.079 1.071 1.071 1.071 1.074 1.074 1.074 1.074 1.074 1.073 1.071 1.041 1.081 1.071 1.079 1.071
density functional LSDA 1.091 1.090 1.090 1.091 1.092 1.091 1.092 1.090 1.089 1.090     1.097 1.088 1.095  
SVWN   1.058     1.092   1.064                  
BLYP 1.099 1.089 1.089 1.090 1.091 1.090 1.090 1.089 1.087 1.088     1.096 1.085 1.094  
B1B95 1.089 1.080 1.080 1.081 1.081 1.081 1.082 1.081 1.080 1.080     1.088 1.077 1.085  
B3LYP 1.092 1.082 1.082 1.083 1.084 1.083 1.083 1.082   1.082 1.079 1.048 1.090      
B3LYPultrafine         1.084                     1.079
B3PW91   1.082 1.082 1.083 1.084 1.083 1.083 1.083   1.082     1.090 1.080 1.087  
mPW1PW91   1.081   1.081 1.082 1.082 1.082 1.081 1.081 1.081     1.088   1.086  
M06-2X         1.051                      
PBEPBE   1.090     1.091 1.090 1.091 1.090 1.089 1.089 1.087   1.097 1.087    
PBEPBEultrafine         1.091                      
PBE1PBE         1.084                      
HSEh1PBE         1.053                      
TPSSh         1.085   1.084             1.081    
Moller Plesset perturbation MP2   1.084 1.084 1.088 1.083 1.078 1.080 1.082 1.082 1.079   1.051 1.091      
MP2=FULL         1.082 1.077 1.078 1.082                
MP3         1.084   1.078                  
MP3=FULL         1.084                      
B2PLYP         1.049                 1.077    
B2PLYP=FULLultrafine         1.083                      
Configuration interaction CID         1.078                      
CISD         1.078                      
Quadratic configuration interaction QCISD   1.088                            
Coupled Cluster CCD         1.085                      

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 1.076 1.080 1.073 1.076 1.072 1.072
density functional B1B95 1.090 1.091        
B3LYP 1.091 1.092 1.086 1.087 1.085 1.085
Moller Plesset perturbation MP2 1.098 1.092 1.091 1.084 1.092 1.091
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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