Molecular first order hyperpolarizability and vibrational spectral investigation of Warfarin sodium

► Warfarin sodium is a pharmaceutical Anticoagulant. ► FT-IR and FT-Raman spectra of Warfarin Sodium in the solid phase were recorded and analyzed. ► The optimized geometry and vibrational wavenumbers have been computed using ab initio HF and DFT methods. ► The First order hyperpolarizability and HOMO, LUMO energy gap were theoretically predicted. ► The NBO analysis explained the intramolecular hydrogen bonding.