The optimized molecular structure and harmonic vibrational frequencies of 1, 4-Bis[2-(4-Pyridyl) Ethenyl]-Benzene (BPENB) molecule were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods.

• 用HF和五种常用密度泛函理论方法计算1,4-二[2-(4-吡啶基)乙烯基]苯(BPENB)分子的优化构型和谐振频率,并同实验结果进行了比较。