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

Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 4 (C) to atom 10 (H)

Experimental bond length is 1.093  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.117
PM3 1.099
PM6 1.099
composite G2 1.083
G3 3.138
G3B3 1.094
G4 1.093
CBS-Q 3.139

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 1.082 1.082 1.082 1.083 1.083 1.084 1.083 1.084 1.084 1.082 1.082 1.090 1.082 1.089 1.082
density functional LSDA 1.100 1.104 1.104 1.103 1.102 1.101 1.102 1.101 1.100 1.101     1.109 1.098 1.106  
SVWN   1.103     1.102   1.102                  
BLYP 1.108 1.101 1.101 1.102 1.101 1.100 1.101 1.099 1.098 1.100     1.108 1.095 1.104  
B1B95 1.098 1.092 1.092 1.092 1.091 1.091 1.092 1.090 1.090 1.091     1.098 1.087 1.094  
B3LYP 1.100 1.094 1.094 1.094 1.094 1.093 1.094 1.092 1.092   1.089 1.090 1.101 1.089 1.098  
B3LYPultrafine         1.094                 1.089   1.089
B3PW91 1.099 1.095 1.095 1.094 1.094 1.093 1.094 1.092 1.092 1.093     1.100 1.090 1.097  
mPW1PW91 1.097 1.093 1.093 1.092 1.092 1.091 1.092 1.091 1.091 1.091     1.098 1.089 1.096  
M06-2X         1.093                      
PBEPBE 1.106 1.103         1.102 1.100 1.100   1.098     1.098    
PBEPBEultrafine         1.101                      
PBE1PBE         1.094                      
HSEh1PBE         1.094                      
TPSSh         1.094   1.093             1.090    
Moller Plesset perturbation MP2 1.103 1.093 1.093 1.097 1.092 1.088 1.089 1.091 1.092 1.090   1.088 1.101 1.087 1.100  
MP2=FULL   1.093 1.093 1.097 1.091 1.086 1.088 1.091 1.092       1.100 1.084    
MP3         1.092   1.087                  
MP3=FULL         1.093   1.087                  
B2PLYP         1.092                 1.087    
B2PLYP=FULLultrafine         1.092                      
Configuration interaction CID         1.087                      
CISD         1.087                      
Quadratic configuration interaction QCISD   1.098 1.098 1.101 1.095 1.089   1.095 1.095       1.103      
Coupled Cluster CCD   1.097 1.097 1.101 1.094 1.088   1.094         1.103      

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 1.088 1.089 1.085 1.085 1.083 1.082
density functional B1B95 1.101          
B3LYP 1.102 1.103 1.097 1.096 1.096 1.096
Moller Plesset perturbation MP2 1.109 1.103 1.102 1.094 1.103 1.103
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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