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III.B.1. (XIII.B.1.)

Calculated Frequencies for C4H6OS (2,5-dihydrothiophene-3-ol) 1A C1


Click on an entry for details.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 freq
composite G3B3 freq
G4 freq

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   freq     freq   freq       freq freq        
density functional LSDA freq freq freq freq freq freq freq freq freq freq     freq freq freq  
B3LYP   freq     freq   freq     freq   freq        
B3LYPultrafine                               freq
TPSSh         freq   freq             freq    
Moller Plesset perturbation MP2   freq     freq   freq         freq        
MP3=FULL         freq   freq                  
B2PLYP                           freq    

Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 freq freq        
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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