Electronic absorption and vibrational spectra and nonlinear optical properties of l-valinium succinate

► In this study we have examined the Density functional theory computational methods and compared with the vibrational spectra for interpreting and predicting the various molecular properties of l-valinium succinate. ► The hydrogen bonding and the possible interactions were also calculated by using NBO analysis. ► The HOMO-LUMO energy gap is calculated to show the charge transfer interaction involving donor and acceptor groups.