. 2022 Apr 8;7(15):13189–13195. doi: 10.1021/acsomega.2c00636

Table 3. Spectral Shifts Associated with Py and PyBH₃ Simulated Raman Spectra (Figure 2)^a.

mode	Py (cm^–1)	PyBH₃ (cm^–1)	Δν (cm^–1)
ν₁	990	1049	59
ν_6a	594	695	101
ν_6b	648	645	–3
ν₁₂	1028	1028	0
ν_18a	1070	1083	13

The computed energies have been scaled by 0.97.

Table 3. Spectral Shifts Associated with Py and PyBH3 Simulated Raman Spectra (Figure 2)a.