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

Geometry Comparison

C5H10O (2-Butanone, 3-methyl-)


distance is atom 3 (H) to atom 6 (C)

Experimental bond length is 1.113  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.097
PM6 1.057
composite G2 1.086
G3 1.086
G3B3 1.097
G4 1.096

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 1.082 1.085 1.086 1.086 1.086 1.086 1.086 1.086 1.084 1.080 1.092 1.084 1.091 1.084
density functional LSDA 1.102 1.107 1.107 1.107 1.106 1.105 1.106 1.104 1.104 1.105     1.112 1.102 1.109  
SVWN   1.086     1.106   1.090                  
BLYP 1.110 1.103   1.104 1.105 1.104 1.102   1.102 1.103     1.111 1.097 1.101  
B1B95 1.099 1.096 1.096 1.096 1.095 1.094 1.095 1.094 1.093 1.094     1.101 1.090 1.097  
B3LYP 1.102 3.136 1.096 1.096 1.097 1.094 1.095 1.093   1.096 1.093 1.090 1.103      
B3LYPultrafine         1.097                     1.092
B3PW91   1.098 1.098 1.096 1.097 1.094   1.093   1.096     1.103 1.091 1.094  
mPW1PW91   1.095   1.096 1.093 1.096 1.093 1.092 1.088 1.095     1.099   1.093  
M06-2X         1.085                      
PBEPBE         1.106 1.104 1.105 1.103 1.097 1.104 1.101   1.111 1.101    
PBEPBEultrafine         1.106                      
PBE1PBE         1.095                      
HSEh1PBE         1.086                      
TPSSh         1.098   1.097             1.094    
Moller Plesset perturbation MP2   1.094 1.094 1.100 1.095 1.091 1.092 1.094 1.095     1.087 1.104      
MP2=FULL         1.095     1.094                
MP3         1.096   1.090                  
MP3=FULL         1.096   1.090                  
B2PLYP         1.085                 1.091    
B2PLYP=FULLultrafine         1.095                      
Quadratic configuration interaction QCISD   1.095                            

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 1.085 1.085
density functional B1B95 1.103 1.103        
B3LYP 1.105 1.105 1.098 1.097 1.097 1.099
Moller Plesset perturbation MP2 1.111 1.105 1.104 1.097 1.106 1.106
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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