PROCEDURE:

1. Use PC Spartan Pro to open the bh3.Spartan file in your folder. Click "Setup" in the tool bar and select "Calculations" in the pop-up menu. When the "Setup Calculations" window appears, choose "Equilibrium Geometry," "Hartree-Fock," and "6-31G*." Start the optimization from the AM1 geometry. Check "Frequencies," "Thermodynamics," and "Vibrational Modes."
   
   



2. Click the "OK" button to close the "Setup Calculations" window and select "Submit" from the "Setup" menu.
   
   



3. Each time the "PCPro" window appears, click the "OK" button. Next, click "Display" in the tool bar at the top of PC Spartan Pro window and select "Output" from the pop-up menu. Enlarge the "Output" window.
   
   



4. The electronic energy of the optimized structure is displayed just below the number of cycles required for convergence. Note that the energy is expressed in units of hartrees. Multipy the value by the conversion factor 627.5095 kcal/mol-hartree to obtain the electronic energy in unit of kcal/mol.
   
   



5. The zero-point energy (17.373 kcal/mol), translational enthalpy (0.889 kcal/mol), rotational enthalpy (0.889 kcal/mol), and vibration enthalpy (17.396 kcal/mol) are found near the end of the output file. Since the Hartree-Fock method with the 6-31G* basis set was used, the zero-point energy and vibrational enthaply must be scaled (0.9135).
   
   



6. The frequencies (cm^-1) of the normal modes of vibration are displayed just above the thermal energies in the output file. The irreducible representation, to which the normal mode of vibration belongs, appears just below the frequency.
   
   



7. To observe an animation of a normal mode of vibration, click "Setup" in the tool bar and select "Vibrations" in the pop-up menu.
   
   



8. The "Vibrations List" window will appear in the upper left corner.
   
   



9. Click the box next to the frequency of the normal mode of vibration that you wish to animate.
   
   



10. To stop the animation, click the box.