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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 3 (C) to atom 10 (H)

Experimental bond length is 1.115  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.103
PM6 1.104
composite G2 2.803
G3 2.803
G3B3 1.115
G4 1.115
CBS-Q 2.808

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 1.104 1.087 1.087 1.087 1.096 1.098 1.097 1.098 1.099 1.099 1.097 1.097 1.106 1.097 1.103 1.097
density functional LSDA 1.132 1.123 1.123 1.121 1.127 1.127 1.126 1.127 1.126 1.128     1.136 1.125 1.131  
SVWN   1.122     1.127   1.126                  
BLYP 1.141 1.120 1.120 1.119 1.125 1.125 1.123 1.124 1.123 1.125     1.134 1.120 1.127  
B1B95 1.126 1.106 1.106 1.105 1.111 1.112 1.111 1.112 1.112 1.113     1.120 1.108 1.115  
B3LYP 1.128 1.108 1.108 1.107 1.114 1.114 1.113 1.114   1.115 1.111 1.111 1.123 1.111 1.118 1.110
B3LYPultrafine         1.114   1.113             1.111   1.111
B3PW91   1.109 1.109 1.107 1.115 1.115 1.113 1.114   1.116     1.123 1.112 1.119  
mPW1PW91   1.106 1.106 1.104 1.112 1.112 1.111 1.112 1.112 1.114     1.121 1.110 1.117  
M06-2X         1.111                      
PBEPBE   1.121     1.126 1.126 1.125 1.126 1.125 1.126 1.123   1.134 1.123   1.122
PBEPBEultrafine         1.126                      
PBE1PBE         1.114                      
HSEh1PBE         1.114                      
TPSSh         1.111   1.110             1.109    
Moller Plesset perturbation MP2   1.105 1.105 1.106 1.109 1.106 1.105 1.111 1.111 1.109   1.107 1.121 1.104 1.117  
MP2=FULL   1.105 1.105 1.106 1.109 1.105 1.104 1.111         1.120 1.098    
MP3         1.109   1.101                  
MP3=FULL         1.106                      
MP4   1.111     1.115                      
B2PLYP         1.111                 1.105    
B2PLYP=FULLultrafine         1.111                      
Configuration interaction CID   1.100 1.100 1.101 1.103     1.104                
CISD   1.100 1.100 1.101 1.104     1.105                
Quadratic configuration interaction QCISD   1.108 1.108 1.110 1.112 1.106   1.113 1.112              
Coupled Cluster CCD   1.106 1.106 1.109 1.111 1.105 1.104 1.112                

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 1.094 1.103 1.092 1.100 1.089 1.089
density functional B1B95 1.116 1.121        
B3LYP 1.118 1.123 1.112 1.117 1.111 1.111
Moller Plesset perturbation MP2 1.120 1.119 1.112 1.111 1.113 1.113
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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