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The C‐13 shift for the a2u molecular benzene mode has been calculated to be −0.33±0.04 cm−1.−0.33±0.04cm−1. This confirms our previous assignment of the major pairwise molecular excitation exchange interactions for the a2u vibrational exciton and enables us to pick an exciton density‐of‐states for the pure crystal. We also calculate the natural‐abundance isotopically mixed benzene crystal density‐of‐states and its spectrum. Predicted in‐band spectral resonances are consistent with published experimental data and facilitate their interpretation in terms of Davydov components, density‐of‐states peaks, band center, site shift, and exciton interactions. The implications and applications of the C‐13 presence in ``pure crystal'' spectra are discussed

Carbon-13 Impurity Effect on the a2u Infrared Exciton Spectrum of the Benzene Crystal