Geometry, Vibration Frequencies, Normal Coordinates and IR Absorption Intensities of 6-Radialine

Abstract

SCF-MO calculations, using MINDO/3-FORCES method, of the equilibrium
geometry of 6-Radialine considering the two conformations, planar and chair, as well
as the vibration frequencies and IR absorption intensities for each conformer are
reported. The chair conformation is found to be more stable. The C=C str. frequencies
of the chair form are found to be higher than those of the planar, the =CH2 bending
frequencies of the planar form are higher than those of the chair form. PM3 method
was used too for the calculation of the vibration frequencies. The results are compared
with the MINDO/3-FORCES results.