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The optimized geometric parameters and vibrational frequencies of melaminium salt: 2,4,6-triamino-1,3,5-triazin-1,3-ium tartrate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31G(d) and 6-31++G(d,p) basis sets. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H· · ·O and O-H· · ·O types. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. The percentage weightage of internal coordinates contribution to the frequencies are given.Keywords Melaminium salt · 2,4,6-Triamino-1,3,5-triazin-1,3-ium tartrate monohydrate · Hydrogen bond · DFT · HF · IR spectra IntroductionMelaminium and its complexes are important as potential materials for non-linear optics because of their non-centrosymmetric structures [1]. Some new non-linear optical crystals with non-centrosymmetric structures based on hydrogen-bond interactions have recently been discovered [2][3][4][5]. It is worth mentioning [CH 3 NH 3 ] 5 Bi 2 Br 11 , which additionally exhibits ferroelectric properties [6]. Several studies have demonstrated the usefulness of melamine and its organic and inorganic complexes or salts in crystal engineering [7][8][9][10][11][12]; they are useful because their components contain complementary arrays of hydrogen-bonding sites.

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