In the past few decades, computational chemistry has emerged as a research tool in the pharmaceutical industry. Computational chemistry can be used to model the structure of individual molecules and predict chemical properties, which can be used in the process of drug design. In addition to its predictive capabilities, computational chemistry can also be used to validate experimental results. This research focuses on the use of computational chemistry to characterize and model acetaminophen following an experimental synthesis. Acetaminophen was synthesized in the laboratory and analyzed using Infrared Spectroscopy. Then, the products and reactants of the synthesis were modeled using the Spartan 5.0 software and calculated spectra were obtained for various EDF2 potentials. The calculated spectra converged with the experimental gas phase IR spectra interfaced in the Spartan software. The calculated spectra for acetaminophen were also consistent with IR absorption ranges found in the literature.
