  We have investigated the structure of cyclohexene-2-ethanamine molecule both
theoretically and experimantally. Theoretical investigation is based on a first
principle technique Density Functional Theory (DFT) using plane wave basis sets
and ultrasoft pseudo-potentials while the experimental technique is infrared
(IR) spectroscopy. Exchange-correlation potential of DFT was approximated in
the frame of both local density approximation (LDA) and generalized gradient
approximation (GGA) schemes. Vibrational properties of this molecule are given
by the assignments in the range for wavenumber 4000-400 $cm^{-1}$. Stable
equilibrium structure of the molecule was also obtained by using LDA and GGA.
Obtained optimized geometrical structure was used to calculate vibrational
properties and STM images. A remarkable agreement was obtained between theory
and experiment, especially in the symmetric and asymmetric vibrations of NH
groups.
