Structure and Vibrational Studies of ±1-(1H-Benzoimidazol-2-YL) Ethanol, Using DFT Method

In this study, conformational analysis and quantum chemical calculations of ±1-(1H-Benzoimidazol-2-YL) Ethanol were carried out. The geometric structure, infrared intensities, UV-VIS spectrum, HOMO-LUMO energies, $\text{}^1H$ and $\text{}^{13}C$ nuclear magnetic resonance (NMR) chemical shifts were calculated by using the density functional method (DFT/B3LYP) with 6-311++G(d,p) basis set. The vibrational studies were interpreted in terms of potential energy distribution (PED). Finally, calculated values were compared with the experimental ones.