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

Geometry Comparison

C5H8O (Cyclopentanone)


distance is atom 7 (C) to atom 13 (C)

Experimental bond length is 1.504  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.514
PM6 2.434
composite G2 1.524
G3 1.524
G3B3 1.535
G4 1.536

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 1.551 1.530 1.530 1.516 1.524 1.523 1.522 1.523 1.523 1.525 1.522 2.433 1.523 1.521 1.524 1.521
density functional LSDA 1.565 1.528 1.528 1.515 1.517 1.516 1.513 1.513 1.513 1.516     1.516 1.509 1.512  
SVWN   2.445     2.462   2.451                  
BLYP 1.602 1.562   1.547 1.550 1.549 1.545   1.548 1.549     1.549 1.542 1.545  
B1B95 1.567 1.535 1.535 1.522 1.523 1.524 1.522 1.523 1.522 1.525     1.523 1.518 1.520  
B3LYP 1.581 1.544 1.544 1.531 1.535 1.534 1.531 1.533   1.535 1.528 2.448 1.534 1.529    
B3LYPultrafine         1.535                     1.530
B3PW91   1.539 1.539 1.525 1.530 1.529   1.527   1.530     1.528 1.524 1.526  
mPW1PW91   1.536   1.522 1.526 1.526 1.523 1.524 1.524 1.527     1.525   1.523  
M06-2X         2.445                      
PBEPBE   1.551     1.539 1.539 1.535 1.537 1.536 1.539 1.532   1.538 1.533    
PBEPBEultrafine         1.539                      
PBE1PBE         2.449                      
HSEh1PBE         2.444                      
TPSSh         2.451   2.453             2.446    
Moller Plesset perturbation MP2   1.553 1.553 1.539 1.527 1.528 1.530 1.530 1.531 1.529   2.438 1.536 2.443    
MP2=FULL         1.526     1.528           2.436    
MP3         1.528   2.442                  
MP3=FULL         2.446   2.441                  
B2PLYP         2.447                 1.527    
B2PLYP=FULLultrafine         1.534                      
Quadratic configuration interaction QCISD   1.556                            

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 1.532 1.535 1.529 1.532 1.523 1.523
density functional B1B95 1.539 1.539        
B3LYP 1.549 1.548 1.545 1.544 1.535 1.536
Moller Plesset perturbation MP2 1.565 1.544 1.557 1.538 1.554 1.554
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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