Welcome to the CAChe Molecular Modeling Tutorials

Department of Chemistry

University of Pittsburgh at Johnstown

Home
Getting Started
The Basics of CAChe
The User Interface
Simple Molecules
Inorganic Molecules & Ions
Organic Molecules
The Fragment Library
Viewing & Manipulating
Computing Properties
Optimizing Geometry
Molecular Orbitals
Spectral Properties
Predicting Reactivity
Energy Maps
General Chemistry
Ferrocene

Computing Spectral Properties

Goal:

Use CAChe to generate spectral properties of the molecules built in earlier modules. 

When a molecule absorbs UV and visible light, the electrons "move" between molecular orbitals. CAChe will compute the energy of the transitions and display a spectrum of absorption bands.  If you select a point of the spectrum, CAChe will display the molecular orbital surfaces involved in the electronic transition.

In the presence of IR radiation, the atoms in a molecule will bend and stretch along the bond coordinates.  CAChe will compute the frequency of these vibrations and display the spectrum.   If you select a point of the spectrum, CAChe will display motion vectors for the atoms involved.

In this module you will:

bulletOptimize the geometry of nitro cyclopentadiene
bulletCompute and display the UV-Visible spectrum of nitro cyclopentadiene
bulletCompute and display the IR spectrum of nitro cyclopentadiene
 

Optimize the geometry of nitro cyclopentadiene before you get started.

Total time: 16 minutes