With the cluster labels now established, the next step involves analyzing what these labels reveal in terms of the underlying chemistry. To do this, standard Z-matrices without any difference from the ground state are calculated to obtain bond lengths, angles, and dihedrals. The objective here is to investigate whether the clustering correctly distinguishes the data according to the two degrees of freedom that are expected to be most significant. In this particular case, the importance of these degrees of freedom is already known, simplifying the analysis. However, in scenarios where the chemistry of the system is less understood, it would be advisable to spend more time exploring the data beforehand. This exploration would help develop an intuition for how the variables are distributed .