Experimental (FT-IR, FT-Raman and UV-Vis spectra) and density functional theory calculations of diethyl 1H-pyrazole-3,5-dicarboxylate

► Vibrational spectra of diethyl 1H-pyrazole-3,5-dicarboxylate. ► The vibrational frequencies are calculated using density functional theory. ► The natural bond orbital (NBO) analysis has been carried out. ► The electronic absorption properties were studied. ► The NLO and thermodynamic properties are calculated theoretically.