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

Geometry Comparison

CH3CH2CHO (Propanal)


distance is atom 2 (C) to atom 3 (C)

Experimental bond length is 1.509  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.509
PM6 1.513
composite G2 1.747
G3 1.747
G3B3 1.512
G4 1.513
CBS-Q 1.753

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 1.542 1.508 1.508 1.500 1.508 1.506 1.506 1.507 1.507 1.508 1.505 1.505 1.506 1.504 1.506 1.504
density functional LSDA 1.548 1.496 1.496 1.488 1.490 1.490 1.488 1.487 1.487 1.488     1.490 1.483 1.487  
SVWN   1.495     1.490   1.488                  
BLYP 1.585 1.530 1.530 1.521 1.523 1.522 1.521 1.522 1.522 1.523     1.522 1.516 1.519  
B1B95 1.553 1.508 1.508 1.500 1.502 1.503 1.502 1.502 1.501 1.503     1.502 1.497 1.499  
B3LYP 1.566 1.516 1.516 1.508 1.511 1.511 1.509 1.510   1.512 1.506 1.507 1.510 1.505 1.508 1.505
B3LYPultrafine         1.511   1.510             1.506   1.510
B3PW91   1.511 1.511 1.504 1.507 1.506 1.505 1.505   1.507     1.505 1.501 1.504  
mPW1PW91   1.508 1.508 1.501 1.505 1.504 1.502 1.503 1.502 1.505     1.503 1.499 1.501  
M06-2X         1.508                      
PBEPBE   1.521     1.514 1.514 1.512 1.512 1.511 1.513 1.508   1.513 1.508   1.508
PBEPBEultrafine         1.514                      
PBE1PBE         1.504                      
HSEh1PBE         1.504                      
TPSSh         1.509   1.509             1.504    
Moller Plesset perturbation MP2   1.524 1.524 1.519 1.506 1.506 1.506 1.509 1.510 1.506   1.504 1.513 1.500 1.511  
MP2=FULL   1.524 1.524 1.519 1.504 1.504 1.503 1.507         1.511 1.493    
MP3         1.508   1.506                  
MP3=FULL         1.505                      
MP4   1.533     1.513                      
B2PLYP         1.509                 1.502    
B2PLYP=FULLultrafine         1.509                      
Configuration interaction CID   1.519 1.519 1.513 1.504     1.507                
CISD   1.520 1.520 1.513 1.505     1.507                
Quadratic configuration interaction QCISD   1.530 1.530 1.523 1.511 1.511   1.515 1.516              
Coupled Cluster CCD   1.527 1.527 1.522 1.510 1.509 1.508 1.513                

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 1.520 1.522 1.516 1.518 1.508 1.508
density functional B1B95 1.525 1.524        
B3LYP 1.533 1.530 1.526 1.524 1.517 1.517
Moller Plesset perturbation MP2 1.549 1.527 1.539 1.519 1.536 1.536
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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