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In this work a fundamental and original research was made on the molecule of Hydantoin heterocyclic, the aim is to predict the reactivity and biological activity studied of the compound. The structural parameters, electronics and vibrational frequencies of Hydantoin at the ground state have been calculated by using, PM3, ab initio/HF and DFT/B3LYP methods. The optimized geometrical parameters are in good agreement with experimental values. Comparison of the obtained fundamental vibrational frequencies of Hydantoin result by DFT/B3LYP (6-311G++ (d, p)) method, are in a close agreement with the experimental data. The nature of substituent affects the electronic and energy parameters of basic core of Hydantoin. Also indeed, this qualitative and quantitative study allows us to predict the chemical reactivity of derivatives of Hydantoin.