Spectroscopic analysis of 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl) acetonitrile

► The optimized geometry and vibrational frequencies of 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl) acetonitrile (DOPNA) were obtained by ab initio DFT/B3LYP level with complete relaxation in the potential energy surface using 6-31G and 6-311G basis sets. ► The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. ► The calculated energy span between the HOMO and the LUMO of DOPNA is 2.94 and 2.87 eV by B3LYP/6-31G and B3LYP/6-311G, respectively.