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

Geometry Comparison

CH3OCHO (methyl formate)


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

Experimental bond length is 1.086  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.093
PM6 1.095
composite G2 1.078
G3 1.078
G3B3 1.090
G4 1.090
CBS-Q 1.081

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 1.091 1.076 1.076 1.074 1.078 1.079 1.078 1.077 1.079 1.080 1.077 1.078 1.085 1.077 1.084 1.077
density functional LSDA 1.107 1.101 1.101 1.096 1.098 1.098 1.098 1.096 1.096 1.098     1.104 1.094 1.102  
SVWN   1.097     1.098   1.098                  
BLYP 1.113 1.099 1.099 1.095 1.097 1.096 1.096 1.094 1.094 1.096     1.104 1.091 1.100  
B1B95 1.103 1.087 1.087 1.085 1.087 1.087 1.087 1.085 1.086 1.088     1.094 1.083 1.090  
B3LYP 1.105 1.088 1.088 1.087 1.090 1.089 1.089 1.087   1.090 1.085 1.086 1.104 1.085 1.100 1.085
B3LYPultrafine         1.090   1.089             1.085   1.085
B3PW91   1.089 1.089 1.087 1.090 1.089 1.089 1.088   1.090     1.096 1.086 1.093  
mPW1PW91   1.087   1.086 1.088 1.088 1.088 1.086 1.086 1.088     1.094 1.085 1.092  
M06-2X         1.088                      
PBEPBE   1.097     1.098 1.097 1.097 1.095 1.095 1.097 1.093   1.112 1.094   1.094
PBEPBEultrafine         1.098                      
PBE1PBE         1.090                      
HSEh1PBE         1.090                      
TPSSh         1.090   1.089             1.087    
Moller Plesset perturbation MP2   1.088 1.088 1.090 1.088 1.084 1.084 1.086 1.087 1.086   1.084 1.097 1.083 1.095  
MP2=FULL   1.088     1.088 1.083 1.083 1.086         1.096 1.080    
MP3         1.089   1.084                  
MP3=FULL         1.089   1.083                  
MP4         1.092                      
B2PLYP         1.088                 1.084    
B2PLYP=FULLultrafine         1.087                      
Configuration interaction CID         1.084                      
CISD         1.084                      
Quadratic configuration interaction QCISD   2.497     1.091     1.090 1.090              
Coupled Cluster CCD         1.091                      

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 1.080 1.085 1.078 1.081 1.075 1.075
density functional B1B95 1.095 1.097        
B3LYP 1.096 1.098 1.090 1.092 1.090 1.090
Moller Plesset perturbation MP2 1.101 1.098 1.093 1.089 1.095 1.095
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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