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

Geometry Comparison

C5H8O (2H-Pyran, 3,4-dihydro-)


distance is atom 10 (C) to atom 13 (C)

Experimental bond length is 1.516  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 1.523
PM6 1.551
composite G2 1.522
G3 1.522
G3B3 1.528
G4 1.529

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 1.546 1.532 1.532 1.524 1.522 1.522 1.521 1.521 1.521 1.522 1.519 1.532 1.520   1.521 1.518
density functional LSDA 1.542 1.517 1.517 1.512 1.509 1.509 1.509 1.506 1.506 1.508     1.509 1.503 1.508  
SVWN   1.535     1.509   1.528                  
BLYP 1.574 1.547   1.541 1.538 1.538 1.538   1.536 1.538     1.537 1.532 1.536  
B1B95 1.549 1.528 1.528 1.522 1.517 1.518 1.518 1.516 1.516 1.517     1.516 1.512 1.515  
B3LYP 1.561 1.536 1.536 1.531 1.528 1.527 1.527 1.525   1.527   1.536 1.526 1.522    
B3LYPultrafine         1.528                     1.525
B3PW91   1.531 1.531 1.526 1.523 1.522   1.520   1.522     1.521 1.517 1.521  
mPW1PW91   1.529   1.523 1.520 1.520 1.520 1.518 1.518 1.520     1.518   1.519  
M06-2X         1.535                      
PBEPBE   1.538     1.529 1.529 1.529 1.526 1.527 1.529 1.524   1.527 1.523    
PBEPBEultrafine         1.530                      
PBE1PBE         1.520                      
HSEh1PBE         1.534                      
TPSSh         1.531   1.531             1.525    
Moller Plesset perturbation MP2   1.542 1.542 1.538 1.520 1.519 1.522 1.521 1.523 1.521   1.532 1.526 1.517    
MP2=FULL         1.518     1.520                
MP3         1.523   1.524                  
MP3=FULL         1.524   1.523                  
B2PLYP         1.537                 1.519    
B2PLYP=FULLultrafine         1.527                      
Quadratic configuration interaction QCISD   1.548                            
Coupled Cluster CCD         1.524                      

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 1.539 1.533 1.535 1.529 1.532 1.532
density functional B1B95 1.541 1.535        
B3LYP 1.550 1.542 1.544 1.537 1.538 1.538
Moller Plesset perturbation MP2 1.564 1.539 1.554 1.530 1.554 1.554
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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