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

Geometry Comparison

C5H10S (2H-Thiopyran, tetrahydro-)


distance is atom 2 (C) to atom 3 (C)

Experimental bond length is 1.528  Å

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Calculated bond length in Å
Methods with predefined basis sets
semi-empirical PM3 2.810
PM6 1.542
composite G2 2.782
G3 1.532
G3B3 1.537
G4 1.537

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 1.545 1.542 1.542 1.535 1.532 1.532 1.532 1.531 1.531 1.531 1.529 1.529 1.531 1.529 1.532 1.529
density functional LSDA 1.542 1.527 1.526 1.523 1.517 1.517 1.518 1.514 1.515 1.515     1.517 1.511 1.516  
SVWN   1.528     1.517   1.519                  
BLYP 1.575 1.559 1.558 1.555 1.549 1.548 1.550 1.547 1.548 1.547     1.548   1.548  
B1B95 1.548 1.537 1.537 1.533 1.525 1.527 1.527 1.525 1.525 1.526     1.525 1.521 1.524  
B3LYP 1.561 1.546 1.546 1.543 1.537 1.537 1.538 1.536   1.536 1.533 1.535 1.536 1.533    
B3LYPultrafine         1.537   1.538             1.533   1.533
B3PW91   1.541 1.541 1.537 2.753 2.752 1.532 1.529   1.530     1.530   1.530  
mPW1PW91   1.538 1.538 1.534 1.529 1.529 1.529 1.527 1.527 1.528     1.528   1.528  
M06-2X         1.531                      
PBEPBE   1.549     1.538 1.538 1.539 1.536 1.537 1.537 1.534   1.537 1.534    
PBEPBEultrafine         1.540                      
PBE1PBE         1.528                      
HSEh1PBE         1.529                      
TPSSh         1.538   1.538             1.533    
Moller Plesset perturbation MP2   1.552 1.551 1.550 1.529 1.528 1.529 1.530 1.532 1.529   1.526 1.534 1.526 1.536  
MP2=FULL   1.551 1.551 1.550 1.527 1.526 1.527 1.529         1.533 1.519    
MP3         1.532   1.531                  
MP3=FULL         1.531   1.530                  
B2PLYP         1.534                 1.529    
B2PLYP=FULLultrafine         1.534                      
Configuration interaction CID   1.547 1.546 1.544 1.527     1.527                
CISD   1.548 1.547 1.544 1.527     1.527                
Quadratic configuration interaction QCISD   1.557 1.557   1.533 1.532 1.533 1.534 1.536              

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 1.548 1.542 1.546 1.539 1.541 1.541
density functional B1B95 1.549 1.541        
B3LYP 1.559 1.551 1.555 1.547 1.548 1.548
Moller Plesset perturbation MP2 1.574 1.547 1.566 1.540 1.565 1.565
Values that are outliers may reflect incorrect atom numbering for different levels of theory.
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