First Observation of Defined Structural Motifs in the Sulfur-Iodine Thermochemical Cycle and Their Role in Hydrogen Production

Table 5

Calculated vibrational modes of 3w_I together with their individual descriptions. Compression, distortion, and twist modes refer to the trimer ring, except for those in italics which refer to motions of the whole complex.

3wI (C3)	Γvib=8𝐴+16𝐸
𝜈	Calculated	Description	𝜈	Calculated	Description
A	(cm^-1)		E	(cm^-1)
1	3711	𝝂𝟑^𝐜 (uu′u)	9	3789	𝝂𝟑^𝐧𝐜 (u′u/u)
2	3705	𝝂𝟏^𝐜 (uu′u)	10		𝝂𝟑^𝐧𝐜 (uu′/u)
3	1712	𝝂𝟐^𝐜 (uu′u)	11	3710	𝝂𝟏^𝐧𝐜 (u′u/u)
4	832	𝜔^c (Hb uu′u)	12		𝝂𝟏^𝐧𝐜 (uu′/u)
5	597	𝜏^c (Hf uu′u)	13	1687	𝝂𝟐^𝐧𝐜 (uu′/u)
6	390	𝜌^c (uu′u)	14		𝝂𝟐^𝐧𝐜 (u′u/u)
7	172	Compression	15	607	𝜔^nc (Hb u′u/u)
8	101	Compression	16		𝜔^nc (Hb uu′/u)
			17	462	𝜏^nc (Hb u′u/u)
			18		𝜏^nc (Hb uu′/u)
			19	343	𝜌^nc (Hf u′u/u)
			20		𝜌^nc (Hf uu′/u)
			21	150	Distortion
			22		Distortion
			23	91	Rocking
			24		Rocking