M19 (MRBO02) exercises and additional material
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  5. Exercise Week 8: Vibrational Spectroscopy

Exercise Week 8: Vibrational Spectroscopy

Determining the irreducible representation of the normal modes of CH3Cl

This week’s exercise will be to determine the irreducible representation for the CH3Cl molecule. For this exercise, please refer to this file.

To be able to animate the vibrational modes and visualize the IR and Raman spectra, we will also run two CP2K calculations to compute the intensities for the IR and Raman active modes.

The required input files can be obtained from here.

Some information regarding the input files

  • The directory 8.1-CH3Cl-IR contains the input file CH3Cl_IR.inp for the calculation of the intensities of the IR active modes.

  • The directory 8.1-CH3Cl-Raman contains the input file CH3Cl_Raman.inp for the calculation of the intensities of the Raman active modes.

  1. Fill out the Character table and Decomposition formula sections for the CH3Cl molecule in the given PDF file. Include the table in your report. (10 Points) Tip: In order to visualize the IR and Raman active vibrational modes together with the spectra, you can use Molden as we did in the last week’s exercise.

  2. Fill out the CP2K Results table and add it to your report. (10 Points)
gdoc_arrow_left_alt Exercise Week 7: Vibrational Spectroscopy Exercise Week 9: NMR gdoc_arrow_right_alt