The crystal and computed structures of 1,2,4-triazol-5-one (TO)

1,2,4-Triazol-5-one (TO) was synthesized by reacting semicarbazide hydrochloride with formic acid and its single crystal was grown by the slow evaporation method. Its molecular structure and crystal structure were determined by X-ray single crystal diffraction technique. The obtained results show that the crystal belongs to Crystal system of Monoclinic, space group Pn. It was characterized by elemental microanalysis and FT-IR techniques. Based on the crystal data, we had also carried quantum chemistry calculations on the title compound using the B3LYP and MP2 method with cc-pVTZ basis set. The calculation results further demonstrate the crystal structure of title compound and its other related properties.