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The geometrical structure of 5-amino-2-mercaptobenzimidazole (5A2MBI) was done and the corresponding structural parameters were calculated on the basis of the calculation by using B3LYP/6-311G (d, p) level, The FT-IR and Raman spectra of 5A2MBI were recorded in the solid phase, the results are compared with the theoretical spectrum calculated by using B3LYP/6-311G (d, p) level, our calculated results are in good agreement with the experimental values. The assignments of the vibrational spectra on 5A2MBI are well resolved and accurately assigned on the basis of the results of the potential energy distribution (PED) which was carried out by the VEDA 4 program. Besides, The Frontier molecular orbitals, UV-Vis spectrum were investigated using theoretical calculations.

Vibrational spectroscopy and density functional theory study of 5-amino-2-mercaptobenzimidazole