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The density functional theory computation has been carried out for the analysis of 5-methyluracil with help of a standard program of DFT/Gaussian-09 & GAR2PED. Recorded spectra (Raman & IR) of 5-methyluracil have been studied for their fundamental vibrational frequencies in the light of DFT calculations at the level B3LYP/6-311++ G**-09. In study of normal modes, the GAR2PED program has been applied to compute PEDs. The charge transfer of 5-methyluracil has been computed applying the HOMO and LUMO level energy analysis. HOMO–LUMO study for energy-gap helps in possibility of charge transfer within bio-molecule. The ESP plotting and electron density mappings for MEP have been analyzed for charge distribution concepts in molecule on the location of nucleophilic and electrophilic reactions. The density functional theory method has been applied to optimize for Mulliken/APT charges, molecular thermodynamics properties and structure of 5-methyluracil. This study has been done for the internal modes of methyl (–CH3) group substituent on C5 atom of ring, that this has arisen the splitting of frequencies for distribution of the fundamental mode between two species. [ABSTRACT FROM AUTHOR]