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Molecular Orbital Calculations on Hydrogen Fluoride, Formaldehyde and Benzoic Acid

By: Amber Beigel and Kyle Bork

Introduction:

The electronic structure of a molecule can determine how it reacts. If you can figure out the location of the electrons and their energies within the molecule, you may be able to predict useful properties of the molecule. These properties include: molecular dipole moment, polarizability, vibrational frequencies, probability of absorption of visible light, and the tendency to donate electrons in a reaction. Computers allow us to determine these properties of the molecule in a timely manner compared to pen and pencil calculations. Computers improve the predictions of geometries and energies. Software packages, like the ones used in this experiment, help save money but mainly time. By using different softwares in this experiement, different levels of theory were compared and analized.¹ The softwares used in this experiment were GamessQ, Jmol, and MacMol.

Hydrogen Fluoride	Formaldehyde	Benzoic Acid

	Vibrational Frequencies	Vibrational Frequencies

References:
1. Mihalick, J.; Gutow, J. Molecular Orbital (MO) Calculations. Chemistry 371 Lab Manual Spring 2011. Oshkosh, WI, 2011.

2. (MOPAC 6) M.J.S. Dewar J. Mol Struct. 100, 41(1983); M.J.S. Dewar, EG. Zoebisch, E.F. Healy, J.J. P. Stewart J. Am. Chem. Soc. 107, 3902(1985).

3. The Jmol Development Team. http://www.jmol.org, accessed March 2011.

4. National Institute of Standards and Technology. NIST Chemistry WebBook; http://webbook.nist.gov/chemistry/, accessed March 2011.

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