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

Geometry Comparison

CH3COCH2CH3 (2-Butanone)


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

Experimental bond length is 1.512  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical AM1 1.503
PM3 1.517
PM6 1.517
composite G2 1.519
G3 1.770
G3B3 1.529
G4 1.527
CBS-Q 1.774

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 1.549 1.518 1.518 1.511 1.519 1.518 1.517 1.519 1.518 1.519 1.516 1.517 1.517 1.515 1.517 1.516
density functional LSDA 1.556 1.511 1.511 1.502 1.504 1.503 1.502 1.501 1.501 1.502     1.504 1.497 1.500  
SVWN   1.508     1.505   1.503                  
BLYP 1.595 1.544 1.544 1.537 1.538 1.538 1.537 1.538 1.538 1.537     1.538 1.533 1.535  
B1B95 1.562 1.520 1.520 1.513 1.515 1.516 1.515 1.514 1.514 1.516     1.515 1.510 1.511  
B3LYP 1.574 1.528 1.528 1.522 1.526 1.525 1.524 1.525 1.524   1.520 1.525 1.525 1.520 1.522  
B3LYPultrafine         1.526                 1.523   1.523
B3PW91 1.567 1.523 1.523 1.517 1.521 1.520 1.519 1.519 1.519 1.520     1.519 1.515 1.517  
mPW1PW91 1.562 1.520 1.520 1.514 1.518 1.517 1.516 1.516 1.516 1.517     1.516 1.512 1.514  
M06-2X         1.520                      
PBEPBE 1.579 1.533         1.527 1.527 1.527   1.523     1.523    
PBEPBEultrafine         1.533                      
PBE1PBE         1.517                      
HSEh1PBE         1.517                      
TPSSh         1.529   1.529             1.523    
Moller Plesset perturbation MP2 1.575 1.534 1.534 1.530 1.518 1.518 1.516 1.521 1.521 1.517   1.519 1.525 1.514 1.523  
MP2=FULL   1.533 1.533 1.529 1.516 1.516 1.515 1.519 1.519       1.523 1.506    
MP3         1.519   1.521                  
MP3=FULL         1.520   1.520                  
B2PLYP         1.522                 1.520    
B2PLYP=FULLultrafine         1.525                      
Configuration interaction CID         1.514                      
CISD         1.515                      
Quadratic configuration interaction QCISD   1.538 1.538 1.533 1.522 1.522   1.526 1.526       1.529      
Coupled Cluster CCD   1.535 1.535 1.531 1.520 1.520   1.524         1.528      

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 1.529 1.532 1.526 1.528 1.519 1.519
density functional B1B95 1.535          
B3LYP 1.544 1.542 1.539 1.537 1.529 1.530
Moller Plesset perturbation MP2 1.556 1.537 1.549 1.530 1.545 1.545
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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