The molecule of styrene was investigated with the density functional theory (DFT), and the molecular geometries was optimized by using B3LYP method at different levels of basic sets. Based on the optimized geometries, the molecular orbitals, the energy levels, the highest occupied orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), the infrared absorption spectrum (IR) and Raman scattering spectrum (Raman), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) have been obtained with the density functional theory (DFT). According to the calculation results of the molecular orbitals and energy levels, the attributes of the highest occupied orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) were mainly discussed. The simulated results of the infrared absorption spectrum (IR) and Raman scattering spectrum (Raman), the nuclear magnetic resonance (NMR), and the ultraviolet-visible absorption spectroscopy (UV-Vis) were compared with the experimental data, and the spectral data were concisely analyzed and discussed.
