Actually, I am trying to find different energy level diagram of a polyatomic molecule for a particular vibration mode. For that I have optimized all the excited state geometry along with the ground state geometry. Then I have calculated the energy of all electronic state by changing some vibrational coordinate and plotted all the electronic energy level diagram together in a single plot. But, I have got one unexpected data where the equilibrium position of all electronic state came in the same position which can not be correct according to basic understanding of vibration spectroscopy. The equilibrium position for all the electronic state must be different. Now, I am not getting what are the equilibrium position of all electronic state ?
It will be great if anyone can help me to find how to know the equilibrium position of all electronic state for a particular vibrational mode or what are the factors that controls the equilibrium position for that state. Is there a dependency of k (force constant) in the equilibrium position for a particular state?
Thanks in advance