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

Geometry Comparison

C5H10O (2-Butanone, 3-methyl-)


distance is atom 8 (C) to atom 15 (C)

Experimental bond length is 1.534  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.519
PM6 1.546
composite G2 1.537
G3 1.537
G3B3 1.543
G4 1.542

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 1.547 1.546 1.540 1.541 1.537 1.537 1.537 1.535 1.536 1.536 1.534 1.530 1.535 1.533 1.536 1.534
density functional LSDA 1.543 1.531 1.531 1.529 1.522 1.521 1.522 1.518 1.519 1.520     1.520 1.516 1.521  
SVWN   1.545     1.520   1.537                  
BLYP 1.577 1.562   1.560 1.555 1.555 1.555   1.554 1.554     1.553 1.549 1.549  
B1B95 1.552 1.543 1.543 1.540 1.531 1.532 1.533 1.530 1.531 1.532     1.530 1.527 1.530  
B3LYP 1.563 4.192 1.548 1.547 1.543 1.540 1.541 1.538   1.541 1.539 1.544 1.541      
B3LYPultrafine         1.543                     1.538
B3PW91   1.543 1.543 1.541 1.537 1.534   1.532   1.536     1.535 1.530 1.531  
mPW1PW91   1.539   1.541 1.531 1.535 1.532 1.529 1.527 1.533     1.530   1.528  
M06-2X         1.547                      
PBEPBE         1.544 1.544 1.545 1.541 1.536 1.543 1.540   1.542 1.540    
PBEPBEultrafine         1.544                      
PBE1PBE         1.531                      
HSEh1PBE         1.547                      
TPSSh         1.543   1.543             1.538    
Moller Plesset perturbation MP2   1.549 1.549 1.555 1.534 1.533 1.533 1.535 1.536     1.534 1.538      
MP2=FULL         1.532     1.533                
MP3         1.537   1.535                  
MP3=FULL         1.535   1.534                  
B2PLYP         1.552                 1.533    
B2PLYP=FULLultrafine         1.538                      
Quadratic configuration interaction QCISD   1.532                            

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 1.552 1.546 1.549 1.543 1.545 1.545
density functional B1B95 1.555 1.547        
B3LYP 1.565 1.556 1.559 1.551 1.551 1.553
Moller Plesset perturbation MP2 1.578 1.551 1.570 1.544 1.569 1.569
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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