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

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


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For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets
semi-empirical PM6 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
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      
Moller Plesset perturbation MP2FC   freq     freq   freq         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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