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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 daug-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 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    
BLYP 1.110 1.103   1.104 1.104 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   1.096 1.096   1.094 1.095 1.093   1.096 1.093 1.090 1.103     1.092  
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     1.097   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   1.100     1.086   1.097             1.094      
TPSSh         1.098   1.097     1.097       1.094      
wB97X-D     1.097   1.096   1.095   1.094     1.093 1.095 1.091   1.091  
B97D3   1.102     1.101   1.100   1.098   1.096 1.098   1.096   1.097  
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 daug-cc-pVTZ
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                        
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 daug-cc-pVTZ
Quadratic configuration interaction QCISD   1.095                              
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 daug-cc-pVTZ

Calculated bond length in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 1.090 1.091 1.087 1.087 1.085 1.085     1.083
density functional B1B95 1.103 1.103              
B3LYP 1.105 1.105 1.098 1.097 1.097 1.099     1.092
PBEPBE                 1.100
Moller Plesset perturbation MP2 1.111 1.105 1.104 1.097 1.106 1.106     1.090
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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