We focus on simulating the OH region of the IR spectra for the mixtures. The spectral shapes in this region arise from the variety of aggregates formed, each exhibiting distinct IR features, whose populations depend on the relative concentrations of phenol and carbon tetrachloride, as shown in the previous section. This makes calculating this spectral region particularly challenging, as it requires careful consideration of the interplay of non-bonding interactions, especially hydrogen bonding, that influence the relative populations of the aggregates . For this reason, such a simulation serves as a valuable benchmark to assess the accuracy of the populations computed using the two methodologies proposed in this work, Q/s and C/d.