Table 3.

The correspondence between the experimentally observed and modeled vibration bands.

Type of Vibration	Wavenumber (cm−1)
	Experiment		Modeling
	x = 0	x = 1	x = 0	x = 1 (Ca1)	x = 1 (Ca2)
O–P–O, ν2	Not measured	Not measured	425	425	425
O–P–O, ν4	570, 603	570, 603	520, 560	520, 555	520, 560
OH, νL	630	630	640	620, 700	660, 700, 765
P–O, ν1	962	963	880	870	880
P–O, ν3	1048, 1088	1048, 1092	950, 1000	940, 1000	965, 1015
O–H, νS	3573	3572	3640	3640	3620, 3655