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Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 4 (C) to atom 9 (H)

Experimental bond length is 1.095  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.116
PM3 1.098
PM6 1.095
composite G2 1.085
G3 2.611
G3B3 1.095
G4 1.094
CBS-Q 2.610

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 daug-cc-pVTZ
hartree fock HF 1.086 1.083 1.083 1.084 1.085 1.085 1.085 1.085 1.086 1.085 1.083 1.084 1.092 1.083 1.090 1.083 1.083
density functional BLYP 1.109 1.101 1.101 1.103 1.102 1.101 1.102 1.100 1.099 1.100     1.108 1.096 1.105    
B1B95 1.098 1.092 1.092 1.093 1.092 1.092 1.092 1.091 1.091 1.091     1.098 1.087 1.095 1.087  
B3LYP 1.101 1.094 1.094 1.095 1.095 1.094 1.095 1.093 1.093 1.094 1.090 1.091 1.101 1.090 1.098 1.090  
B3LYPultrafine         1.095                 1.090   1.090  
B3PW91 1.100 1.095 1.095 1.095 1.095 1.094 1.094 1.093 1.093 1.094     1.100 1.091 1.098    
mPW1PW91 1.098 1.093 1.093 1.093 1.093 1.092 1.093 1.092 1.091 1.092     1.099 1.090 1.096    
M06-2X     1.093   1.093           1.089            
PBEPBE 1.106 1.103         1.102 1.100 1.100   1.098     1.098      
PBEPBEultrafine         1.102                        
PBE1PBE         1.094                        
HSEh1PBE   1.094     1.094   1.094             1.091      
TPSSh         1.095   1.094     1.094       1.092      
wB97X-D     1.094   1.094   1.094   1.092     1.091 1.094 1.090   1.089  
B97D3   1.099     1.099   1.098   1.097   1.094 1.095   1.094   1.094 1.094
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 daug-cc-pVTZ
Moller Plesset perturbation MP2 1.103 1.094 1.094 1.099 1.093 1.089 1.089 1.092 1.093 1.090   1.090 1.102 1.088 1.101 1.089  
MP2=FULL   1.094 1.094 1.098 1.093 1.087 1.088 1.092 1.093       1.100 1.085      
MP3         1.094   1.088                    
MP3=FULL         1.094   1.088                    
B2PLYP         1.093                 1.089      
B2PLYP=FULLultrafine         1.093               1.100 1.088   1.088  
Configuration interaction CID         1.089                        
CISD         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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.099 1.099 1.102 1.097 1.090   1.096 1.095       1.104        
Coupled Cluster CCD   1.098 1.098 1.102 1.096 1.089   1.095         1.104        
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 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 1.090 1.091 1.087 1.087 1.084 1.084     1.083
density functional B1B95 1.101                
B3LYP 1.104 1.103 1.098 1.097 1.097 1.097     1.090
PBEPBE                 1.098
Moller Plesset perturbation MP2 1.111 1.104 1.103 1.095 1.104 1.104     1.088
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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