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. 2023 Jul 31;23(9):6765–6773. doi: 10.1021/acs.cgd.3c00634

Table 1. Calculated and Experimental Wavenumbers of the Low-Energy Raman Active Modes of αI-QA Polymorph and Calculated Squared Rotational Components around the Three Inertia Axes L, M, and N (See Scheme 1).

exp (cm–1) DFT (cm–1) %rotations
  18.2 0 1 97
41 45.2 1 75 0
97 85.6 95 2 1
125 131.8 2 17 0
181 161.7 1 3 1