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

Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 1 (C) to atom 6 (H)

Experimental bond length is 1.091  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.117
PM3 1.098
PM6 1.101
composite G2 1.081
G3 4.236
G3B3 1.092
G4 1.091
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 1.085 1.080 1.080 1.080 1.081 1.081 1.081 1.080 1.081 1.081 1.079 1.080 1.088 1.079 1.086 1.079
density functional LSDA 1.099 1.100 1.100 1.100 1.100 1.099 1.100 1.098 1.098 1.099     1.106 1.096 1.103  
SVWN   1.101     1.100   1.100                  
BLYP 1.108 1.099 1.099 1.099 1.099 1.098 1.098 1.096 1.096 1.097     1.105 1.093 1.102  
B1B95 1.097 1.090 1.090 1.090 1.089 1.089 1.089 1.087 1.087 1.088     1.095 1.084 1.091  
B3LYP 1.100 1.092 1.092 1.092 1.092 1.091 1.091 1.089 1.089   1.087 1.088 1.098 1.087 1.095  
B3LYPultrafine         1.092                 1.087   1.087
B3PW91 1.099 1.092 1.092 1.091 1.092 1.091 1.091 1.090 1.090 1.091     1.097 1.088 1.095  
mPW1PW91 1.097 1.091 1.091 1.090 1.090 1.089 1.090 1.088 1.088 1.089     1.095 1.086 1.093  
M06-2X         1.090                      
PBEPBE 1.105 1.100         1.099 1.097 1.097   1.095     1.095    
PBEPBEultrafine         1.099                      
PBE1PBE         1.091                      
HSEh1PBE         1.091                      
TPSSh         1.092   1.091             1.088    
Moller Plesset perturbation MP2 1.103 1.092 1.092 1.096 1.090 1.086 1.087 1.090 1.090 1.088   1.087 1.099 1.085 1.098  
MP2=FULL   1.092 1.092 1.095 1.090 1.085 1.086 1.089 1.090       1.098 1.082    
MP3         1.091   1.085                  
MP3=FULL         1.091   1.085                  
B2PLYP         1.090                 1.086    
B2PLYP=FULLultrafine         1.090                      
Configuration interaction CID         1.085                      
CISD         1.085                      
Quadratic configuration interaction QCISD   1.096 1.096 1.099 1.093 1.087   1.093 1.092       1.101      
Coupled Cluster CCD   1.096 1.096 1.099 1.093 1.086   1.092         1.101      

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 1.085 1.087 1.081 1.083 1.080 1.080
density functional B1B95 1.098          
B3LYP 1.100 1.100 1.093 1.094 1.094 1.094
Moller Plesset perturbation MP2 1.107 1.101 1.099 1.092 1.101 1.101
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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