A new chalcone compound, (E)-1-([1,1 '-Biphenyl]-4-yl)-3-(4-bromothi ophen-2-yl)prop-2-en-1-one (BBTP), crystallizes in the monoclinic space group P2(1)/c and its structure has been characterized by Fourier transform infrared (FTIR), nuclear magnetic resonance (NMR), and ultraviolet and visible (UV-Vis) absorption spectroscopy. The structural and spectroscopic analyses of the chalcone were calculated using DFT/B3LYP method. Molecular structure, crystal structure arrangement, and intermolecular hydrogen bond interactions were determined by single crystal X-ray diffraction method. In the crystal packing, intermolecular C-H center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interaction formed infinite two-dimensional sheets, thus strengthening the crystal structure. Hirshfeld surface analysis, HOMO-LUMO, and molecular electrostatic potential results are also reported.