Journey to the Center of THE HCN MOLECULE

Lets take a look at a different reaction:

HCN <=> CNH

Again we need to think about this reaction on the molecular level

We can see that the hydrogen attached to the carbon migrates over to the nitrogen. This could happen by changing the angle HCN from 180° to 0°. So a logical transition state is:

Now we can go through step-by-step calculation and explanation of the many attributes of the computational chemistry software. We will address three major software packages in out step-through example, please choose the program you have available to use:

If you are using the program Spartan click on the logo below:

If you are using Gaussian click on the logo below:

If you using Cerius2 click on the logo below: