Abstract The conformational study using Potential Energy Surface analysis was performed and its minimum energy conformer has been obtained for N-(2-(Trifluoromethyl)phenyl)acetamide. Fourier Transform Infrared and Fourier Transform Raman investigation have been done experimentally and theoretically. Nuclear Magnetic Resonance analysis has been performed to obtain 1H and 1C chemical shifts. Ultraviolet-Visible analysis has been performed to obtain maximum absorption wavelength. The molecular orbital diagram with different energies has been obtained and compared with the band gap of Ultraviolet-Visible data. Wave function analysis has been discussed to know the electronic properties. Thus, this present study reports the structural, electrical, chemical activities of the title compound.

中文翻译：

---

N-(2-(三氟甲基)苯基)乙酰胺分子结构特性的振动和计算分析：密度泛函理论方法

摘要 使用势能面分析进行了构象研究，得到了 N-(2-(三氟甲基)苯基)乙酰胺的最小能量构象异构体。傅里叶变换红外和傅里叶变换拉曼研究已经在实验和理论上完成。已执行核磁共振分析以获得 1H 和 1C 化学位移。已进行紫外-可见分析以获得最大吸收波长。得到了不同能量的分子轨道图，并与紫外-可见数据的带隙进行了比较。已经讨论了波函数分析以了解电子特性。因此，本研究报告了标题化合物的结构、电学、化学活性。