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

Geometry Comparison

CH3COCH2CH3 (2-Butanone)


distance is atom 3 (C) to atom 4 (C)

Experimental bond length is 1.531  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.506
PM3 1.513
PM6 1.523
composite G2 1.524
G3 1.749
G3B3 1.529
G4 1.528
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 1.539 1.533 1.533 1.526 1.524 1.523 1.524 1.522 1.523 1.523 1.521 1.522 1.522 1.521 1.523 1.521
density functional LSDA 1.532 1.516 1.516 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 1.548 1.548 1.543 1.538 1.537 1.539 1.536 1.537 1.537     1.536 1.534 1.538  
B1B95 1.541 1.528 1.528 1.522 1.516 1.517 1.518 1.516 1.516 1.517     1.515 1.512 1.515  
B3LYP 1.552 1.536 1.536 1.531 1.527 1.526 1.528 1.525 1.526   1.523 1.525 1.525 1.522 1.526  
B3LYPultrafine         1.527                 1.525   1.525
B3PW91 1.545 1.531 1.531 1.526 1.522 1.521 1.522 1.519 1.520 1.521     1.520 1.517 1.520  
mPW1PW91 1.542 1.529 1.529 1.523 1.519 1.519 1.519 1.517 1.517 1.518     1.517 1.515 1.518  
M06-2X         1.521                      
PBEPBE 1.551 1.538         1.528 1.525 1.526   1.523     1.523    
PBEPBEultrafine         1.530                      
PBE1PBE         1.518                      
HSEh1PBE         1.518                      
TPSSh         1.529   1.529             1.525    
Moller Plesset perturbation MP2 1.558 1.544 1.544 1.541 1.522 1.519 1.521 1.523 1.524 1.521   1.519 1.526 1.518 1.528  
MP2=FULL   1.543 1.543 1.541 1.520 1.518 1.519 1.521 1.522       1.524 1.511    
MP3         1.524   1.522                  
MP3=FULL         1.523   1.522                  
B2PLYP         1.524                 1.522    
B2PLYP=FULLultrafine         1.525                      
Configuration interaction CID         1.519                      
CISD         1.519                      
Quadratic configuration interaction QCISD   1.549 1.549 1.545 1.525 1.524   1.526 1.528       1.530      
Coupled Cluster CCD   1.548 1.548 1.544 1.525 1.523   1.526         1.530      

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          
B3LYP 1.550 1.543 1.545 1.539 1.538 1.538
Moller Plesset perturbation MP2 1.566 1.541 1.559 1.534 1.557 1.556
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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