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

Table 4. Predicted (M06-2X/aVTZ) and Experimental Locations of the Vibrational Modes of Interest in PyBH3a.

mode theory (cm–1) experiment (cm–1)
ν1 1049 1032
ν6a 695 714
ν6b 645 651
ν12 1028 1024
ν18a 1083 1093
a

The computed energies have been scaled by 0.97.