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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 1 (C) to atom 5 (H)

Experimental bond length is 1.096  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.097
PM6 1.094
composite G2 2.505
G3 2.505
G3B3 1.095
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 1.083 1.083 1.083 1.085 1.085 1.085 1.085 1.085 1.085 1.083 1.084 1.092 1.083 1.090 1.083
density functional LSDA 1.100 1.102 1.102 1.102 1.102 1.100 1.101 1.100 1.099 1.100     1.107 1.097 1.105  
SVWN   1.102     1.101   1.101                  
BLYP 1.109 1.101 1.101 1.102 1.102 1.100 1.101 1.099 1.099 1.100     1.108 1.096 1.105  
B1B95 1.098 1.092 1.092 1.092 1.092 1.091 1.092 1.090 1.090 1.091     1.098 1.087 1.094  
B3LYP 1.101 1.094 1.094 1.095 1.095 1.093 1.094 1.092   1.093 1.090 1.091 1.101 1.090 1.098 1.090
B3LYPultrafine         1.095   1.094             1.090   1.090
B3PW91   1.095 1.095 1.094 1.095 1.093 1.094 1.093   1.093     1.100 1.090 1.098  
mPW1PW91   1.093 1.093 1.093 1.093 1.092 1.092 1.091 1.091 1.092     1.098 1.089 1.096  
M06-2X         1.093                      
PBEPBE   1.102     1.102 1.101 1.101 1.100 1.099 1.100 1.098   1.107 1.098   1.098
PBEPBEultrafine         1.102                      
PBE1PBE         1.094                      
HSEh1PBE         1.094                      
TPSSh         1.095   1.095             1.093    
Moller Plesset perturbation MP2   1.094 1.094 1.098 1.093 1.088 1.089 1.092 1.093 1.090   1.089 1.101 1.088 1.100  
MP2=FULL   1.094 1.094 1.098 1.092 1.087 1.088 1.091         1.100 1.085    
MP3         1.093   1.088                  
MP3=FULL         1.093                      
MP4   1.098     1.097                      
B2PLYP         1.092                 1.089    
B2PLYP=FULLultrafine         1.092                      
Configuration interaction CID   1.091 1.091 1.094 1.089     1.088                
CISD   1.092 1.092 1.095 1.089     1.088                
Quadratic configuration interaction QCISD   1.098 1.098 1.102 1.096 1.090   1.095 1.095              
Coupled Cluster CCD   1.098 1.098 1.102 1.095 1.089 1.090 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 1.086 1.087 1.084 1.084
density functional B1B95 1.101 1.101        
B3LYP 1.104 1.104 1.097 1.097 1.097 1.097
Moller Plesset perturbation MP2 1.111 1.104 1.102 1.094 1.104 1.104
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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