7-Hydroxycoumarin’s FT-IR solid phase spectra were observed at 4000–400 cm⁻¹. The spectra were analyzed in aspects of significant approaches. DFT was used to optimize the structure of the compound and its structural properties. The molecular properties were also determined by the HF/3-21G level. The bond lengths and bond angles were obtained by the computational study of the optimized geometry. The vibrational frequencies were determined in all these approaches, which were then matched to experimental frequencies, yielding an excellent agreement between measured and estimated frequency ranges. The UV–visible spectrum of 7HC was obtained and the electronic characteristics HOMO and LUMO energies were monitored by the time-dependent TD-DFT method. The spectral behavior of 7-Hydroxycoumarin was studied using fluorescence spectroscopy in a wide range of polar and non-polar solvents. Solvatochromic effect was observed in both the fluorescence and absorption spectra. The structural properties, energies, IR intensities, absorption wavelengths, and harmonic vibrational frequencies were compared with the obtainable experimental information of the molecule.

^{7-羟基香豆素的 FT-IR 固相光谱在 4000–400 cm -1}处观察到. 光谱在重要方法方面进行了分析。DFT用于优化化合物的结构及其结构性质。分子性质也由 HF/3-21G 水平确定。通过优化几何结构的计算研究获得键长和键角。在所有这些方法中确定了振动频率，然后将其与实验频率匹配，从而在测量和估计的频率范围之间产生极好的一致性。获得了 7HC 的紫外-可见光谱，并通过时间相关的 TD-DFT 方法监测了电子特性 HOMO 和 LUMO 能量。使用荧光光谱在各种极性和非极性溶剂中研究了 7-羟基香豆素的光谱行为。在荧光和吸收光谱中均观察到溶剂致变色效应。将分子的结构特性、能量、红外强度、吸收波长和谐波振动频率与可获得的分子实验信息进行了比较。