FT-IR and Raman spectra and DFT calculations on bis(L-histidinato)nickel(II) monohydrate

•FT-IR and Raman investigations of bis(L-hisidinato)nickel(II) monohydrate.•Optimized geometry and vibrational frequencies by Density Functional Theory (DFT).•Complete vibrational analysis in terms of the Potential Energy Distribution (PED).

In this work the Fourier transform infrared and the Raman spectra of bis(L-hisidinato)nickel(II) monohydrate were recorded at room temperature. Optimized geometry and vibrational frequencies were obtained by means of Density Functional Theory (DFT). Experimental and theoretical vibrational spectra were compared and a complete analysis of the modes was done in terms of the Potential Energy Distribution (PED).