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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 1 (C) to atom 2 (C)

Experimental bond length is 1.523  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.511
PM6 1.522
composite G2 1.759
G3 1.759
G3B3 1.527
G4 1.528
CBS-Q 1.762

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 1.538 1.533 1.533 1.526 1.524 1.523 1.523 1.523 1.523 1.523 1.521 1.522 1.522 1.521 1.523 1.520
density functional LSDA 1.532 1.514 1.514 1.510 1.506 1.505 1.506 1.502 1.503 1.504     1.505 1.500 1.505  
SVWN   1.515     1.506   1.506                  
BLYP 1.565 1.547 1.547 1.542 1.538 1.537 1.539 1.536 1.537 1.537     1.536 1.533 1.537  
B1B95 1.541 1.528 1.528 1.522 1.516 1.517 1.518 1.515 1.516 1.517     1.515 1.512 1.515  
B3LYP 1.552 1.536 1.536 1.531 1.527 1.526 1.527 1.525   1.527 1.522 1.523 1.525 1.522 1.526 1.522
B3LYPultrafine         1.527   1.527             1.522   1.525
B3PW91   1.531 1.531 1.525 1.522 1.521 1.522 1.519   1.521     1.520 1.517 1.520  
mPW1PW91   1.528 1.528 1.523 1.519 1.519 1.519 1.517 1.517 1.519     1.517 1.515 1.518  
M06-2X         1.522                      
PBEPBE   1.538     1.527 1.527 1.528 1.525 1.526 1.527 1.523   1.526 1.523   1.523
PBEPBEultrafine         1.527                      
PBE1PBE         1.519                      
HSEh1PBE         1.518                      
TPSSh         1.530   1.531             1.525    
Moller Plesset perturbation MP2   1.544 1.544 1.541 1.525 1.519 1.521 1.523 1.524 1.521   1.519 1.526 1.520 1.528  
MP2=FULL   1.543 1.543 1.541 1.523 1.518 1.519 1.521         1.524 1.514    
MP3         1.524   1.525                  
MP3=FULL         1.526                      
MP4   1.551     1.527                      
B2PLYP         1.524                 1.523    
B2PLYP=FULLultrafine         1.524                      
Configuration interaction CID   1.540 1.540 1.536 1.520     1.520                
CISD   1.541 1.541 1.537 1.520     1.520                
Quadratic configuration interaction QCISD   1.549 1.549 1.545 1.525 1.524   1.527 1.528              
Coupled Cluster CCD   1.547 1.547 1.544 1.525 1.523 1.524 1.526                

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 1.541 1.536 1.537 1.532 1.532 1.532
density functional B1B95 1.540 1.534        
B3LYP 1.550 1.543 1.545 1.538 1.537 1.537
Moller Plesset perturbation MP2 1.567 1.541 1.559 1.533 1.557 1.556
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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