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

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
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
density functional LSDA 1.102 1.107 1.107 1.106 1.106 1.105 1.106 1.104 1.104 1.105     1.112 1.102 1.109  
SVWN   1.106     1.105   1.105                  
BLYP 1.110 1.104 1.104 1.105 1.105 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  
B3LYP 1.102 1.097 1.097 1.097 1.097 1.096 1.097 1.096 1.095   1.093 1.093 1.103 1.092 1.101  
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                      
PBEPBE 1.107 1.106         1.105 1.104 1.103   1.101     1.101    
PBEPBEultrafine         1.104                      
PBE1PBE         1.097                      
HSEh1PBE         1.097                      
TPSSh         1.097   1.096             1.094    
Moller Plesset perturbation MP2 1.104 1.096 1.096 1.100 1.095 1.090 1.092 1.095 1.095 1.092   1.090 1.103 1.090 1.103  
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                      
Configuration interaction CID         1.090                      
CISD         1.090                      
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      

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 1.090 1.091 1.088 1.088 1.085 1.085
density functional B1B95 1.103          
B3LYP 1.106 1.106 1.100 1.100 1.100 1.100
Moller Plesset perturbation MP2 1.112 1.106 1.105 1.097 1.107 1.106
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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