The synthesis of novel semicarbazide compounds and investigation of their chemical and biological behaviour have gained more importance in recent decades for biological, medicinal, and agricultural reason. This work is mainly focused to the detailed structural behaviour of the molecule analysis by FT-IR, FT-Raman, UV-Vis and NMR spectra of semicarbazide molecules were recorded and subjected to the new trends of theoretical methods have proved to be very efficient and cost effective tool for structural elucidation of bioactive molecules. This work has been determined the vibrational frequencies and various properties of certain prominent particles using the Gaussian program, which is developed for performing DFT estimations.