Raman spectrum calculation and analysis of p-xylene

P-xylene is one of the main harmful ingredients of illegal cooking oil. This paper indicates the spatial structure of p-xylene, and the structure is optimized through density functional theory (DFT) method. Then we calculate its vibration characteristic by using Hartree-Fock (HF) and DFT separately based on 6-31G and show the spectral and infrared intensity maps. Meanwhile, we compare the Raman Spectrum with Experimental Spectrum of the two methods and get a conclusion that the results show a good consistency. Furthermore, the spatial structure parameters of p-xylene are also given in the paper including bond lengths and bond angles of each atom. Meanwhile, the vibration spectrum of p-xylene between 0 cm^-1 ~ 3500cm^-1 ranges is identified. These works will contribute to the research of p-xylene in the field of food detection.