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Copyright © 2006 SPIE--The International Society for Optical Engineering Copyright 2006 Society of Photo-Optical Instrumentation Engineers. This paper was published in Biomedical Applications of Micro- and Nanoengineering III, edited by Dan V. Nicolau, Proc. of SPIE Vol. 6416, 641607 and is made available as an electronic reprint with permission of SPIE. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper are prohibited.In this paper we compare the value of different molecular modeling techniques for the prediction of vibrational modes, especially in the mid- and far-infrared region. There is a wide range of different levels of theory available for molecular modelling - the choice depending on the kind of system to be investigated. For our calculations we use different theoretical approaches such as Hartree-Fock and Density functional theory. We also compare the performances of two available electronic structure programs-Gamess-US and Gaussian03. As examples, we use two different retinoids - all-trans retinal and all-trans retinoic acid - derivatives of Vitamin A.Inke Jones, Tamath J. Rainsford, Bernd M. Fischer, and Derek Abbot

Calculation of low-frequency vibrational modes of biologically important isomers