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

Geometry Comparison

CH3OCHO (methyl formate)


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

Experimental bond length is 1.101  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.096
PM6 1.092
composite G2 1.085
G3 1.085
G3B3 1.101
G4 1.102
CBS-Q 1.088

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 1.104 1.076 1.076 1.075 1.085 1.086 1.085 1.086 1.086 1.088 1.086 1.085 1.094 1.085 1.091 1.085
density functional LSDA 1.121 1.105 1.105 1.103 1.112 1.112 1.110 1.111 1.110 1.112     1.120 1.109 1.115  
SVWN   1.106     1.112   1.111                  
BLYP 1.132 1.103 1.103 1.102 1.109 1.109 1.107 1.108 1.107 1.108     1.118 1.104 1.111  
B1B95 1.120 1.092 1.092 1.091 1.098 1.099 1.098 1.098 1.098 1.099     1.107 1.095 1.101  
B3LYP 1.123 1.094 1.094 1.093 1.100 1.101 1.099 1.100   1.101 1.097 1.098 1.118 1.097 1.111 1.096
B3LYPultrafine         1.101   1.099             1.097   1.098
B3PW91   1.095 1.095 1.092 1.101 1.101 1.100 1.100   1.102     1.109 1.099 1.105  
mPW1PW91   1.092   1.090 1.099 1.099 1.098 1.098 1.098 1.100     1.107 1.097 1.103  
M06-2X         1.099                      
PBEPBE   1.105     1.110 1.110 1.109 1.109 1.109 1.110 1.107   1.128 1.107   1.107
PBEPBEultrafine         1.110                      
PBE1PBE         1.100                      
HSEh1PBE         1.100                      
TPSSh         1.101   1.100             1.099    
Moller Plesset perturbation MP2   1.092 1.092 1.093 1.100 1.094 1.093 1.098 1.098 1.097   1.094 1.108 1.095 1.104  
MP2=FULL   1.092     1.100 1.093 1.092 1.098         1.107 1.090    
MP3         1.097   1.094                  
MP3=FULL         1.099   1.093                  
MP4         1.102                      
B2PLYP         1.097                 1.096    
B2PLYP=FULLultrafine         1.097                      
Configuration interaction CID         1.099                      
CISD         1.099                      
Quadratic configuration interaction QCISD   3.149     1.100     1.100 1.099              
Coupled Cluster CCD         1.106                      

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 1.082 1.091 1.080 1.088 1.077 1.077
density functional B1B95 1.100 1.107        
B3LYP 1.102 1.108 1.097 1.103 1.096 1.096
Moller Plesset perturbation MP2 1.104 1.106 1.097 1.099 1.098 1.098
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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