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An organic crystalline salt 2,4-diamino-6-methyl-1,3,5-triazinium trifluroacetate (DMTFA) has been imposed for experimental and theoretical investigation. Gaussian 09 program has been used to compute the quantum chemical theoretical calculations. DFT/B3LYP-6-311++G(d,p) approach is adapted to optimize the structure. Structural and vibrational studies have been carried out by this approach followed by the correlation of experimental and theoretical results. Natural bonding orbital analysis, molecular electrostatic potential and frontier molecular orbital investigations substantiates the charge transfer besides the presence of strong inter and intra molecular interactions. Apart from the three dimensional Hirshfeld surface analysis and two dimensional fingerprint maps provides profund vision about the intermolecular interactions between the molecules.

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