Vibrational spectroscopic study of sodium-1,2,4-triazole, an important intermediate compound in the synthesis of several active substances.

The molecular properties, geometric parameters, atomic charges, and vibrational spectra of sodium 1,2,4-triazolate were investigated with both experimentally and quantum chemical modeling. During the quantum chemical calculations the possible tautomery and the aqueous environment were considered since the compound is hygroscopic. The polar environment was modeled as an aqueous solvent, and by adding water molecules as structural water. The two kinds of effects were also applied together.