FT-IR and FT-Raman spectroscopies and DFT calculations of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate

In this work we present a study of the vibrational spectra of 2,2-dimethyl-5-(4H-1,2,4-triazol-4-ylaminomethylene)-1,3-dioxane-4,6-dione monohydrate, C9H10N4O4⋅H2O. The FT-IR and FT-Raman spectra of the crystal were recorded at room temperature in the regions 400–4000 cm−1 and 50–4000 cm−1, respectively. Vibrational wavenumbers and wave vector were predicted using density functional theory calculations with the B3LYP functional and 6-31G(d,p) basis set. The descriptions of the normal modes were made after considering the Potential Energy Distribution (PED). A comparison with experimental spectra allowed us to assign all of the normal modes of the crystal.

► We study the vibrational spectra of C9H10N4O4⋅H2O molecule through Raman and infra red spectroscopies.
► We furnish the descriptions of the normal modes considering the Potential Energy Distribution (PED).
► We present calculated and theoretical data on geometric parameters of the molecule.
► We give detailed description of the assignments of the vibrational modes of C9H10N4O4⋅H2O.
► The first time the Potential Energy Distribution (PED) is being presented for this synthetic substance.