Table 1.

Calculated (CAM‐B3LYP/Def2SV) and experimental vibrational frequencies for the folded and open conformational isomers of [MnL(CO)3]⋅H⁺ displayed in Figure 1.

		Band	Folded ν (cm−1)	Open ν (cm−1)	Experimental ν (cm−1)
CO stretch region[a]	carboxylic CO	I	1701	1676	1694
	CO	II	2036	2045	1976
	CO	III	2041	2064	1994
	CO symm.	IV	2096	2118	2071
NH/OH stretch region[b]	NH2 symm	V	3353	3254	3323
	NH2 asymm	VI	3412	3404	3372
	OH	VII	3496	3492	3491
	Indole NH	VIII	3512	3525	3544

[a] Scaled by 0.94. [b] Scaled by 0.97.