What You Can Do with Computational Chemistry

Computational chemistry (also called molecular modelling the two terms mean about the same thing) is a set of techniques for investigating chemical problems on a computer. Questions commonly investigated computationally are  

Molecular geometry the shapes of molecules - bond lengths, angles and dihedrals. 

Energies of molecules and transition states this tells us which isomer is favored at equilibrium, and (from transition state and reactant energies) how fast a reaction should go. 

Chemical reactivity for example, knowing where the electrons are concentrated (nucleophilic sites) and where they want to go (electrophilic sites) enables us to predict where various kinds of reagents will attack a molecule. 

UV and NMR spectra these can be calculated, and if the molecule is unknown, someone trying to make it knows what to look for. 

---

It is not intended that all these experiments be performed in a single session. They are intended to illustrate what you can do with computational chemistry, but are not comprehensive. You may wish either to assign them with specific lecfure... 

---