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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 1 (C) to atom 6 (H)

Experimental bond length is 1.103  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.098
PM6 1.099
composite G2 2.505
G3 2.505
G3B3 1.094
G4 1.093
CBS-Q 2.510

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 1.082 1.082 1.082 1.083 1.084 1.084 1.083 1.084 1.084 1.082 1.083 1.091 1.082 1.089 1.082
density functional LSDA 1.100 1.103 1.103 1.103 1.102 1.101 1.102 1.100 1.100 1.101     1.109 1.098 1.106  
SVWN   1.103     1.102   1.102                  
BLYP 1.108 1.101 1.101 1.102 1.101 1.100 1.101 1.098 1.098 1.100     1.108 1.095 1.104  
B1B95 1.098 1.092 1.092 1.092 1.091 1.091 1.092 1.090 1.090 1.091     1.098 1.087 1.094  
B3LYP 1.100 1.094 1.094 1.094 1.094 1.093 1.094 1.092   1.093 1.089 1.091 1.101 1.089 1.097 1.089
B3LYPultrafine         1.094   1.094             1.089   1.089
B3PW91   1.095 1.095 1.094 1.094 1.093 1.093 1.092   1.093     1.100 1.090 1.097  
mPW1PW91   1.093 1.093 1.093 1.092 1.091 1.092 1.091 1.091 1.092     1.098 1.089 1.096  
M06-2X         1.093                      
PBEPBE   1.103     1.102 1.101 1.101 1.100 1.099 1.101 1.098   1.108 1.098   1.098
PBEPBEultrafine         1.102                      
PBE1PBE         1.094                      
HSEh1PBE         1.094                      
TPSSh         1.093   1.093             1.091    
Moller Plesset perturbation MP2   1.093 1.093 1.097 1.090 1.088 1.088 1.091 1.092 1.090   1.089 1.101 1.087 1.100  
MP2=FULL   1.093 1.093 1.097 1.090 1.086 1.087 1.091         1.100 1.083    
MP3         1.093   1.086                  
MP3=FULL         1.091                      
MP4   1.098     1.096                      
B2PLYP         1.092                 1.087    
B2PLYP=FULLultrafine         1.092                      
Configuration interaction CID   1.091 1.091 1.094 1.088     1.087                
CISD   1.091 1.091 1.094 1.088     1.087                
Quadratic configuration interaction QCISD   1.098 1.098 1.101 1.095 1.089   1.095 1.094              
Coupled Cluster CCD   1.097 1.097 1.101 1.095 1.088 1.089 1.094                

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 1.088 1.090 1.085 1.085 1.083 1.083
density functional B1B95 1.101 1.101        
B3LYP 1.102 1.102 1.096 1.096 1.096 1.096
Moller Plesset perturbation MP2 1.109 1.103 1.101 1.093 1.103 1.103
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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