The Fourier transform infrared (FTIR) and FT Raman (FTR) of 4-4'-(1H-1, 2, 4-triazol-1-yl methylene) dibenzonitrile (4-HTMDBN) have been recorded and analyzed. The equilibrium geometry harmonic vibrational frequencies have been investigated with the help of standard HF and DFT methods with 6-31G(d,p) as basis set. The assignments of the vibrational spectra have been carried out with the help of normal co-ordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). Theoretical simulations of the FTIR and FTR spectra of the title compound have been calculated. The (1)H and (13)C Nuclear Magnetic Resonance (NMR) chemical shifts of the molecule were calculated by the Gauge including atomic orbital (GIAO) method. The stability of the molecule has been analyzed using natural bond orbital (NBO) analysis. The linear polarizability (α) and the first order hyperpolarizability (β) values of the investigated molecule have been computed using HF/DFT/6-31G(d,p) methods on the finite field approach. UV-Vis spectrum of the compound is recorded and the electronic properties such as HOMO and LUMO energies, are performed. The directly calculated ionization potential (IP), electron affinity (EA), electronegativity (χ), electrophilicity index (ω), hardness (η) and chemical potential (ρ) are all correlated with the HOMO and LUMO energies with their molecular properties. Mulliken population analysis on atomic charges, molecular electrostatic potential maps (MEP) and thermodynamical properties of title compound at different temperature have been calculated.

中文翻译：

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基于二元法和DFT方法的4-4'-（1H-1,2,4-三唑-1-基亚甲基）二苄腈的分子轨道研究（硬度，化学势和亲电性），振动研究和理论NBO分析。

记录并分析了4-4'-（1H-1，2，2，4-三唑-1-基亚甲基）二苄腈（4-HTMDBN）的傅立叶变换红外（FTIR）和傅立叶变换拉曼光谱（FTR）。借助于标准的HF和DFT方法，以6-31G（d，p）为基础，研究了平衡几何谐波振动频率。振动光谱的分配是在遵循标度量子力学力场方法（SQMFF）的正态坐标分析（NCA）的帮助下进行的。已计算出标题化合物的FTIR和FTR光谱的理论模拟。分子的（1）H和（13）C核磁共振（NMR）化学位移通过包括原子轨道的量规（GIAO）计算。分子的稳定性已使用自然键轨道（NBO）分析进行了分析。已在有限域方法上使用HF / DFT / 6-31G（d，p）方法计算了所研究分子的线性极化率（α）和一阶超极化率（β）值。记录化合物的UV-Vis光谱，并进行电子性质，例如HOMO和LUMO能量。直接计算出的电离势（IP），电子亲和势（EA），电负性（χ），亲电指数（ω），硬度（η）和化学势（ρ）均与HOMO和LUMO能量的分子特性相关。计算了不同温度下标题化合物的Mulliken原子电荷分析，分子静电势图（MEP）和热力学性质。