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The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Wavenumbers were calculated at HF and DFT levels. The observed wavenumbers were found to be in agreement with the calculated (DFT) values. The small differences between experimental and calculated vibrational modes are observed. It must be due to the fact that experimental results belong to solid phase and theoretical calculations belong to gaseous phase. The first hyperpolarizability, infrared intensities and Raman activities are reported.

The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Calculations were performed by HF and DFT levels using the standard 6-31G* basis sets. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported.

The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT levels using the standard 6-31G* basis. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizabilty are reported.

In the present work, we reported the combined experimental and theoretical study on the vibrational spectra of p-Acetylbenzonitrile. Calculations were performed by HF and DFT levels using the standard 6-31G* basis sets. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported.From the HOMO and LUMO analysis, The hardness value of the title compound is 1.879 eV and the title compound belongs to hard material.

FTIR and FT-Raman spectrum of 1-chloro-2-methyl-2-phenylpropane were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes. The experimental frequencies are in agreement with the calculated (B3LYP) scaled values. The predicted infrared intensities, Raman activities and first hyperpolarizability are reported.

The FTIR and FT-Raman spectra of 1-chloroethylbenzene were recorded and analyzed. The harmonic vibrational wavaenumbers were calculated theoretically using Gaussian03 set of quantum chemistry codes. The calculated wavenumbers (B3LYP) agree well with the observed wavenumbers. The calculated first hyperpolarizability is reported and the title compound is an attractive object for further studies of nonlinear optics.

FTIR and FT-Raman spectrum of 5,-benzo-1,3-benzodioxole were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes. The experimental frequencies are in agreement with the calculated (B3LYP) scaled values. The predicted infrared intensities and Raman activities are reported.

The IR and Raman spectra of 4-nitropyrocatechol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 software. Calculations were performed by the DFT level using the standard 6-31G* basis. The calculated wavenumbers agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities and Raman activities are reported.

FTIR and FT-Raman spectrum of 5,6-benzo-2-pyrone were recorded and analyzed. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes. The experimental frequencies are in agreement with the calculated (B3LYP) scaled values. The phenyl and pyrone ring modes are identified and assigned. The predicted infrared intensities and Raman activities are reported.