Vibrational analysis of 1-chlorooctane

The organic compound 1-chlorooctane exists in liquid state at ambient temperatures and has numerous synthetic applications. Fourier transform infrared and Raman spectra of this molecule have been recorded in the range of 4000−400 cm⁻¹ and 3500−200 cm⁻¹, respectively. A detailed vibrational analysis in terms of assignment of the observed frequencies of this molecule for its four most probable conformations in liquid phase, having symmetries C _s and C _l , has been done using normal co-ordinate calculations. The force-field transferred from already studied lower chain chloro-alkanes is subjected to refinement so as to fit the observed infrared and Raman frequencies with those of calculated ones. The potential energy distribution has also been calculated for each mode of vibration of the molecule for the most probable conformations present in its liquid phase.