Optimized structural parameters of Albendazole and corresponding vibrational assignments have been studied using infrared and Raman spectroscopy combined with quantum- chemical calculations. Results of these spectroscopic studies have been successfully compared against obtained experimental data. Difference between experimental and calculated CH3 group wavenumbers was blue- shifted by 58 cm (1) and 43 cm (1), respectively due to electronic effects. In NBO analysis the increase in energies and the shortening of C-N and C = O bonds gives clear evidence that the resonance of the benzimidazole ring is increased by the groups. Best binding score of Albendazole was obtained with protein 4NQ6 (- 5. 58 kcal/mol). (C) 2018 Elsevier B. V. All rights reserved.