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 |