Table 9. Normal modes found in the ROC structure for the hydrated monodentate structure.

Chamber with water			Relationship
cm−1	mdyne/Å	kcal/molÅ2
598	0.505	72.7	OAc modulation
501	0.607	87.3	H2O–Fe–OAc breathing mode stretch (Fe moves opposite to–OAc and–OH2)
483	0.439	63.2	Fe–OH2 stretch
302	0.262	37.7	Fe–OAc stretch
252	0.211	30.4	Fe–(Nd)His stretch
238	0.179	25.8	Fe–(Nd)His stretch
208	0.208	29.9	Fe–((Nd)His)2 bend (Fe moves opposite to both His structures