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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 2 (C) to atom 8 (H)

Experimental bond length is 1.105  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.108
PM6 1.110
composite G2 3.823
G3 3.823
G3B3 1.101
G4 1.100
CBS-Q 3.832

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 1.090 1.087 1.087 1.089 1.089 1.090 1.090 1.089 1.090 1.090 1.088 1.088 1.096 1.088 1.095 1.088
density functional LSDA 1.107 1.111 1.111 1.112 1.110 1.110 1.110 1.109 1.108 1.109     1.117 1.107 1.114  
SVWN   1.111     1.110   1.110                  
BLYP 1.115 1.108 1.108 1.111 1.110 1.108 1.109 1.107 1.106 1.108     1.116 1.104 1.112  
B1B95 1.103 1.099 1.099 1.100 1.098 1.098 1.099 1.097 1.097 1.098     1.105 1.094 1.101  
B3LYP 1.106 1.100 1.100 1.102 1.101 1.101 1.101 1.099   1.100 1.097 1.098 1.108 1.097 1.105 1.097
B3LYPultrafine         1.101   1.101             1.097   1.096
B3PW91   1.102 1.102 1.102 1.101 1.101 1.101 1.100   1.100     1.107 1.098 1.104  
mPW1PW91   1.100 1.100 1.100 1.100 1.099 1.099 1.098 1.098 1.098     1.105 1.096 1.103  
M06-2X         1.099                      
PBEPBE   1.110     1.110 1.109 1.110 1.108 1.108 1.109 1.106   1.115 1.106   1.106
PBEPBEultrafine         1.110                      
PBE1PBE         1.101                      
HSEh1PBE         1.101                      
TPSSh         1.102   1.101             1.099    
Moller Plesset perturbation MP2   1.099 1.099 1.104 1.099 1.095 1.095 1.098 1.098 1.096   1.095 1.107 1.094 1.106  
MP2=FULL   1.099 1.099 1.104 1.098 1.093 1.094 1.098         1.106 1.090    
MP3         1.099   1.093                  
MP3=FULL         1.099                      
MP4   1.103     1.103                      
B2PLYP         1.099                 1.096    
B2PLYP=FULLultrafine         1.099                      
Configuration interaction CID   1.096 1.096 1.100 1.094     1.093                
CISD   1.096 1.096 1.100 1.095     1.093                
Quadratic configuration interaction QCISD   1.103 1.103 1.108 1.102 1.096   1.101 1.100              
Coupled Cluster CCD   1.102 1.102 1.107 1.101 1.095 1.096 1.100                

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 1.093 1.094 1.090 1.091 1.088 1.088
density functional B1B95 1.106 1.106        
B3LYP 1.109 1.108 1.104 1.103 1.103 1.103
Moller Plesset perturbation MP2 1.115 1.108 1.108 1.100 1.109 1.109
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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