How do I calculate and visualize the IR spectrum of a molecule?

For an IR spectrum, you need to compute the frequencies of the vibrational modes and their intensities. Both these properties can be computed with Jaguar analytically for HF and DFT wave functions.

In the Properties tab of the Jaguar panel, select Vibrational frequencies in the table, and then select IR intensities below the table, then run the job. You should ensure that the geometry of your molecule is optimized first.

When the calculation has finished, choose Applications → Jaguar → Plot Spectra, then, in the Spectrum Plot panel, select Type: IR. Click Plot Spectra for Selected Entries, and select the *.spm file corresponding to your calculation. The spectrum is displayed in the panel. You can change the color of the spectrum, the line shape and labels of the lines by selecting the corresponding settings.

Keywords: infrared

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