Table 1. Calculated ¹⁷O and ¹H NMR Parameters for CsH₂PO₄^a.

	site	δisocalc/ppm	CQcalc/ MHz	ηQcalc
centered hydrogen bond	O1	76.5	–6.97	0.79
O3···H2···O3	O2	109.8	–5.38	0.14
(Figure 1a)	O3	121.3	–5.78	0.53
	H1	11.3
	H2	18.3
off-center hydrogen bond	O1	78.1	–6.94	0.76
O3d–H2···O3a	O2	110.0	–5.36	0.15
(Figure 1c)	O3d	103.1	–6.61	0.77
	O3a	125.7	–5.07	0.30
	H1	11.7
	H2	13.8

^aThe centered and off-center hydrogen bonds refer to static H-bonding configurations (a) and (c) shown in Figure 1.