Vibrational spectroscopic, electronic and quantum chemical investigations on 2,3-hexadiene

- The analysis of FTIR and FT-Raman spectra of 2,3-hexadiene has been proposed.
- DFT calculations have been performed giving energies and optimised structures.
- Harmonic frequencies, depolarization ratios, IR intensities and Raman activities were computed.
- Molecular electro static potential, total density distribution and frontier orbital energy levels were constructed.
- The stable geometry of the compound has been determined from the potential energy scan.