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

Geometry Comparison

C5H10O (2-Butanone, 3-methyl-)


distance is atom 2 (C) to atom 6 (C)

Experimental bond length is 1.525  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.505
PM6 1.516
composite G2 1.516
G3 1.516
G3B3 1.522
G4 1.524

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 1.544 1.517 1.517 1.507 1.516 1.515 1.515 1.516 1.516 1.517 1.514 1.515 1.514 1.513 1.515 1.513
density functional LSDA 1.548 1.504 1.504 1.495 1.499 1.498 1.496 1.495 1.495 1.498     1.498 1.491 1.494  
SVWN   1.513     1.508   1.506                  
BLYP 1.586 1.548   1.535 1.535 1.534 1.537   1.533 1.534     1.532 1.533 1.530  
B1B95 1.555 1.517 1.517 1.507 1.511 1.512 1.510 1.510 1.510 1.512     1.510 1.505 1.507  
B3LYP 1.567 2.544 1.531 1.520 1.522 1.526 1.524 1.525   1.521 1.516 1.523 1.520      
B3LYPultrafine         1.522                     1.519
B3PW91   1.526 1.526 1.515 1.517 1.521   1.519   1.516     1.514 1.515 1.513  
mPW1PW91   1.523   1.507 1.518 1.517 1.516 1.516 1.511 1.513     1.517   1.510  
M06-2X         1.521                      
PBEPBE         1.524 1.523 1.521 1.521 1.521 1.523 1.517   1.521 1.518    
PBEPBEultrafine         1.524                      
PBE1PBE         1.518                      
HSEh1PBE         1.519                      
TPSSh         1.527   1.525             1.520    
Moller Plesset perturbation MP2   1.534 1.534 1.525 1.515 1.514 1.518 1.517 1.519     1.521 1.521      
MP2=FULL         1.513     1.515                
MP3         1.516   1.519                  
MP3=FULL         1.518   1.517                  
B2PLYP         1.524                 1.513    
B2PLYP=FULLultrafine         1.522                      
Quadratic configuration interaction QCISD   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 1.526 1.531 1.521 1.526 1.515 1.515
density functional B1B95 1.530 1.531        
B3LYP 1.539 1.540 1.536 1.538 1.528 1.524
Moller Plesset perturbation MP2 1.553 1.535 1.543 1.527 1.541 1.540
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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