IR of Vanillin: A classic study with a twist

In this research, we delve into the vibrational spectroscopy of vanillin, a widely used aromatic and flavouring agent, through a comprehensive computational analysis. We employ a variety of common computational chemistry functionals and basis sets to calculate the infrared (IR) and Raman spectra of vanillin, aiming to shed light on its structural and spectroscopic properties. Our investigation entails benchmarking these theoretical results against one another to identify the most accurate computational approach. Furthermore, we juxtapose our theoretical findings with experimental IR and Raman spectra to evaluate the degree of agreement between theory and experiment. This comparative analysis provides insights into the reliability of the chosen computational methods in capturing the vibrational behaviour of vanillin, a crucial aspect for applications in the food and pharmaceutical industries. In future work we plan to expand this study to other compounds aiming to bridge the gap between theory and experiment, this study contributes to a deeper understanding of vanillin's molecular behaviour, ultimately enhancing our knowledge of its sensory and chemical attributes.