"IR and NMR Spectra"



  • Lab Handout

  • Description: In this lab we will be computing molecular properties by considering derivatives of the energy. In particular, we will calculate the IR and NMR spectra of several small organic molecules, and use the calculated spectra to help identify an unknown molecule.

    Suggested level: graduate/advanced undergraduate

    Learning objectives: Learn how compute IR and NMR spectra and how to relate them to molecular structure; review harmonic and anharmonic oscillators; review point group symmetry of molecular structures and vibrations.