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Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 1 (C) to atom 7 (H)

Experimental bond length is 1.096  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.118
PM3 1.098
PM6 1.096
composite G2 1.086
G3 4.236
G3B3 1.097
G4 1.096
CBS-Q 4.242

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 1.085 1.085 1.085 1.086 1.086 1.087 1.086 1.087 1.086 1.085 1.084 1.092 1.084 1.091 1.084 1.084
density functional BLYP 1.110 1.104 1.104 1.105 1.104 1.103 1.105 1.103 1.102 1.103     1.111 1.099 1.108    
B1B95 1.099 1.095 1.095 1.095 1.094 1.094 1.095 1.093 1.093 1.094     1.100 1.090 1.098 1.089  
B3LYP 1.102 1.097 1.097 1.097 1.097 1.096 1.097 1.096 1.095 1.096 1.093 1.093 1.103 1.092 1.101 1.092  
B3LYPultrafine         1.097                 1.092   1.092  
B3PW91 1.101 1.098 1.098 1.097 1.097 1.096 1.097 1.096 1.096 1.096     1.103 1.093 1.101    
mPW1PW91 1.099 1.096 1.096 1.095 1.095 1.094 1.095 1.094 1.094 1.094     1.101 1.092 1.099    
M06-2X     1.095   1.095           1.091            
PBEPBE 1.107 1.106         1.105 1.104 1.103   1.101     1.101      
PBEPBEultrafine         1.104                        
PBE1PBE         1.097                        
HSEh1PBE   1.097     1.097   1.096             1.093      
TPSSh         1.097   1.096     1.096       1.094      
wB97X-D     1.096   1.096   1.095   1.094     1.092 1.095 1.091   1.091  
B97D3   1.102     1.101   1.100   1.098   1.096 1.098   1.096   1.096 1.096
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 1.104 1.096 1.096 1.100 1.095 1.090 1.092 1.094 1.095 1.092   1.090 1.103 1.090 1.103 1.091  
MP2=FULL   1.096 1.096 1.100 1.094 1.089 1.091 1.094 1.095       1.102 1.086      
MP3         1.095   1.090                    
MP3=FULL         1.095   1.090                    
B2PLYP         1.095                 1.090      
B2PLYP=FULLultrafine         1.095               1.102 1.089   1.090  
Configuration interaction CID         1.090                        
CISD         1.090                        
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   1.100 1.100 1.104 1.098 1.092   1.098 1.097       1.106        
Coupled Cluster CCD   1.100 1.100 1.103 1.097 1.091   1.097         1.105        
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 1.088 1.088 1.085 1.085     1.084
density functional B1B95 1.103                
B3LYP 1.106 1.106 1.100 1.100 1.100 1.100     1.092
PBEPBE                 1.100
Moller Plesset perturbation MP2 1.112 1.106 1.105 1.097 1.107 1.106     1.089
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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