The University of Tennessee

Computational Materials Research Group

Normal Vibrational Modes of Aromatic Compounds

These images and movies were created by researchers in the Computational Materials Research Group in the Department of Chemical Engineering at The University of Tennessee, under the advising of Dr. David Keffer and Dr. Bill Steele. The frequencies were generated using the commercial quantum mechanical software, Gaussian. The JavaScript code JSMol is used to view and interact with these structures. Therefore, a modern browser capable of running JavaScript is required. In 2014, Eleanor Leffler updated these pages from Chime to JSMol. The data for many of these compounds were generated by Mohamad H. Kassaee, an undergraduate researcher and later a M.S. student (May, 2007). Other compounds have been contributed by undergraduate researchers in the Computational Materials Research Group, including Mark Hoffman (2007), Barrett Roden (2007), Opeoluwa Kolawole (2007).

single ring aromatic compounds
(benzene, toluene, xylenes)
double ring aromatic compounds
(naphthalene and methylated derivatives)
triple ring aromatic compounds
(phenanthrene, anthracene and methylated derivatives)
quadruple ring aromatic compounds
(pyrene and hydrogenated derivatives)

  • Kassaee, M.H., Keffer, D.J., Steele, W.V., "A comparison between entropies of aromatic compounds from quantum mechanical calculations and experiment", J. Molecular Structure: THEOCHEM 800(1-3) 2007 p. 23-34.
  • Kassaee, M.H., Keffer, D.J., Steele, W.V., “Theoretical Calculation of Thermodynamic Properties of Naphthalene, Methylnaphthalenes and Dimethylnaphthalenes”, J. Chem. Eng. Data, 52(5) 2007 p. 1843-1850..
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