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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 aug-cc-pCVTZ daug-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   1.077
density functional 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 1.083    
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 1.086    
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     1.087   1.088         1.089 1.084     1.085   1.085    
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   1.088     1.090   1.089             1.086        
TPSSh         1.090   1.089     1.090       1.087        
wB97X-D     1.088   1.090   1.089   1.088     1.086 1.089 1.085   1.085    
B97D3   1.093     1.094   1.093   1.091   1.089 1.090   1.089   1.089   1.089
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 aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1.088 1.088 1.090 1.088 1.084 1.084 1.087 1.087 1.087   1.084 1.097 1.083 1.095 1.084    
MP2=FULL   1.088     1.088 1.083 1.083 1.086   1.085     1.096 1.080   1.082    
MP3         1.089   1.084                      
MP3=FULL         1.089   1.083                      
MP4         1.092                          
B2PLYP         1.088         1.088       1.084   1.083    
B2PLYP=FULLultrafine         1.087               1.095 1.082   1.083 1.083  
Configuration interaction CID         1.084                          
CISD         1.084                          
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 aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2.497     1.091     1.090 1.090 1.088       1.085   1.086    
Coupled Cluster CCD         1.091                          
CCSD         1.091         1.088       1.085   1.085    
CCSD=FULL         1.091         1.086       1.081   1.083    
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 aug-cc-pCVTZ daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.080 1.085 1.078 1.081 1.075 1.075     1.077
density functional B1B95 1.095 1.097              
B3LYP 1.096 1.098 1.090 1.092 1.090 1.090     1.086
PBEPBE                 1.094
Moller Plesset perturbation MP2 1.101 1.098 1.093 1.089 1.095 1.095     1.083
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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