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

Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 3 (C) to atom 12 (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 1.124
PM3 1.108
PM6 1.109
composite G2 1.088
G3 3.076
G3B3 1.100
G4 1.099
CBS-Q 3.078

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 1.089 1.087 1.087 1.088 1.089 1.089 1.089 1.088 1.089 1.089 1.087 1.087 1.095 1.087 1.093 1.087
density functional LSDA 1.106 1.112 1.112 1.111 1.110 1.109 1.110 1.109 1.108 1.109     1.116 1.106 1.113  
SVWN   1.110     1.109   1.109                  
BLYP 1.114 1.107 1.107 1.109 1.108 1.107 1.108 1.106 1.105 1.106     1.114 1.102 1.111  
B1B95 1.103 1.098 1.098 1.099 1.097 1.097 1.098 1.096 1.096 1.097     1.104 1.093 1.100  
B3LYP 1.105 1.099 1.099 1.101 1.100 1.100 1.100 1.099 1.098   1.096 1.096 1.107 1.095 1.104  
B3LYPultrafine         1.100                 1.095   1.095
B3PW91 1.104 1.100 1.100 1.101 1.100 1.099 1.100 1.099 1.099 1.099     1.106 1.096 1.104  
mPW1PW91 1.102 1.099 1.099 1.099 1.099 1.098 1.099 1.098 1.097 1.098     1.105 1.095 1.102  
M06-2X         1.099                      
PBEPBE 1.111 1.109         1.109 1.107 1.107   1.105     1.105    
PBEPBEultrafine         1.107                      
PBE1PBE         1.100                      
HSEh1PBE         1.100                      
TPSSh         1.100   1.099             1.096    
Moller Plesset perturbation MP2 1.107 1.099 1.099 1.104 1.098 1.094 1.095 1.098 1.098 1.096   1.094 1.107 1.093 1.106  
MP2=FULL   1.099 1.099 1.104 1.098 1.093 1.094 1.098 1.098       1.106 1.089    
MP3         1.099   1.093                  
MP3=FULL         1.098   1.093                  
B2PLYP         1.098                 1.093    
B2PLYP=FULLultrafine         1.098                      
Configuration interaction CID         1.093                      
CISD         1.093                      
Quadratic configuration interaction QCISD   1.103 1.102 1.107 1.101 1.095   1.101 1.100       1.109      
Coupled Cluster CCD   1.102 1.102 1.107 1.101 1.094   1.100         1.108      

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 1.092 1.093 1.090 1.090 1.087 1.087
density functional B1B95 1.106          
B3LYP 1.108 1.107 1.104 1.103 1.103 1.103
Moller Plesset perturbation MP2 1.115 1.107 1.108 1.100 1.110 1.110
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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