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

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
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
density functional LSDA 1.100 1.101 1.101 1.102 1.102 1.101 1.102 1.100 1.099 1.100     1.107 1.098 1.105  
SVWN   1.102     1.102   1.102                  
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  
B3LYP 1.101 1.094 1.094 1.095 1.095 1.094 1.095 1.093 1.093   1.090 1.091 1.101 1.090 1.098  
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                      
PBEPBE 1.106 1.103         1.102 1.100 1.100   1.098     1.098    
PBEPBEultrafine         1.102                      
PBE1PBE         1.094                      
HSEh1PBE         1.094                      
TPSSh         1.095   1.094             1.092    
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  
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                      
Configuration interaction CID         1.089                      
CISD         1.089                      
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      

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 1.087 1.087 1.084 1.084
density functional B1B95 1.101          
B3LYP 1.104 1.103 1.098 1.097 1.097 1.097
Moller Plesset perturbation MP2 1.111 1.104 1.103 1.095 1.104 1.104
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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