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

Geometry Comparison

C5H8O (Methyl cyclopropyl ketone)


distance is atom 5 (C) to atom 9 (C)

Experimental bond length is 1.510  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.505
PM6 4.338
composite G2 1.511
G3 1.511
G3B3 1.518
G4 1.519

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 1.542 1.511 1.511 1.503 1.511 1.511 1.510 1.511 1.510 1.512 1.509 4.280 1.509 1.509   1.509
density functional LSDA 1.546 1.498 1.498 1.492 1.495 1.494 1.493 1.491 1.491 1.493     1.493 1.488 1.492  
SVWN   4.253     4.274   4.269                  
BLYP 1.585 1.536   1.527 1.531 1.536 1.534   1.529 1.530     1.529 1.531 1.533  
B1B95 1.553 1.511 1.511 1.504 1.507 1.507 1.507 1.506 1.506 1.507     1.505 1.502 1.504  
B3LYP 1.566 1.521 1.521 1.513 1.518 1.517 1.521 1.516   1.517 1.512 4.301 1.516 1.512    
B3LYPultrafine         1.518                 1.515   1.515
B3PW91   1.516 1.516 1.508 1.513 1.512   1.510   1.512     1.510 1.507 1.515  
mPW1PW91   1.512   1.505 1.510 1.509 1.513 1.507 1.507 1.509     1.507   1.507  
M06-2X         4.292                      
PBEPBE   1.525     1.520 1.519 1.518 1.518 1.517 1.519 1.514   1.517 1.515    
PBEPBEultrafine         1.526                      
PBE1PBE         4.295                      
HSEh1PBE         4.293                      
TPSSh         4.316   4.313             4.297    
Moller Plesset perturbation MP2   1.528 1.528 1.522 1.510 1.510 1.515 1.512 1.514     4.275 1.516 4.272    
MP2=FULL         1.509     1.510           4.251    
MP3         1.512   4.294                  
MP3=FULL         4.296   4.291                  
B2PLYP         4.306                 1.509    
B2PLYP=FULLultrafine         1.518                      

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 1.522 1.525 1.517 1.521 1.511 1.511
density functional B1B95 1.525 1.527        
B3LYP 1.535 1.535 1.529 1.530 1.521 1.521
Moller Plesset perturbation MP2 1.548 1.530 1.539 1.522 1.536 1.536
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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