Density functional theory calculations of structure, FT-IR and Raman spectra of S-phenyl thioacetate

► FT-IR and Raman spectra are reported for S-phenyl thioacetate. ► The syn conformer of S-phenyl thioacetate with C1 symmetry is most stable. ► The IR and Raman spectra of S-phenyl thioacetate are recorded and assigned.