Frequency Analysis for a SN2 reaction
Frequency calculation can be done in Gaussian using the following steps:
- Once you have obtained the optimized structure for all reactants, products and transition states, save their coordinates. Now you have the coordinates of stationary points.
- Using the new coordinates perform frequency calculation at the required level of theory.
- After the calculation is done, open the vibrations section from Results. The table contains all frequencies of the vibrational modes.
- Compare the normal modes for reactant and products with that of the transition state.
- Minimum energy stationary points will have all positive valued frequencies while a maximum energy stationary point will have one negative frequency.
- The motion of the atoms in the negative frequency vibrational mode should be along the reaction coordinate which connects the reactants and products,
- In case, the negative frequency corresponds to a different mode, the stationary point does not connect the desired reactants and products and it might be a transition state of a different reaction.