Abstract: The crystal of N-(4-Choloromobenzoyl)-anthranilic acid has been synthesized and characterized by X-Ray, 1H-NMR, 13C-NMR and IR techniques. Its molecular geometry was also optimized using HF and DFT/B3LYP theories with the 6−31G(d) and 6−31G+(d,p) basis sets and compared with the experimental data. The calculated results show that the optimized geometry can well reproduce the crystal structure, and the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values.