A new benzilmonohydrazone, (2)-2-((E)-4-nitrobenzylidene)hydrazone)-1,2-diphenylethan-l-one (BMH) has been synthesized for the first time. It was characterized by UV-vis, FT-IR, FT-Raman, H-1/C-13 NMR and mass spectrometry techniques. Molecular structure of the title compound was determined by single crystal X-ray diffraction study. In addition, molecular structure of BMH was determined by single crystal X-ray diffraction technique and found that the compound crystallizes in triclinic, space group P-1. Furthermore, chemical calculations employing density functional theory (DFT) method were performed to study the structural and spectroscopic properties of BMH, and the results were compared with the experimental findings. (C) 2015 Elsevier B.V. All rights reserved.