Table 1. Intermolecular Hydrogen-Bond Distance (r, Å) and Angles (θ, deg) for 1:1 Hydrogen-Bonded Complexes of Azole–Water and Azole–HP at MP2/aug-cc-pVTZ Level.

	azole–water					azole–HP
categories	complexes	hydrogen-bond distances (r, Å)		hydrogen-bond angles (θ, deg)		complexes	hydrogen-bond distances (r, Å)		hydrogen-bond angles (θ, deg)
(N–H···O)	PYR-WI	H6···O11	1.962	N1–H6···O11	179.98	PYR-HPI	H6···O11	2.050	N1–H6···O11	173.31
	DAZ12-WI	H6···O10	1.926	N1–H6···O10	179.51	DAZ12-HPI	H6···O10	1.984	N1–H6···O10	169.70
	DAZ13-WI	H6···O10	1.935	N1–H6···O10	179.64	DAZ13-HPI	H6···O10	2.010	N1–H6···O10	165.49
	TAZ123-WI	H6···O9	1.886	N1–H6···O9	175.88	TAZ123-HPI	H6···O9	1.949	N1–H6···O9	167.28
	TAZ124-WI	H6···O9	1.881	N1–H6···O9	173.23	TAZ124-HPI	H6···O11	1.963	N1–H6···O11	164.30
	TTAZ-WI	H6···O8	1.831	N1–H6···O8	175.94	TTAZ-HPI	H6···O8	1.911	N1–H6···O8	165.11
	PTAZ-WI	H6···O7	1.765	N1–H6···O7	179.29
II (N···H–O)	DAZ13-WII	H10···N3	1.921	O11–H10···N3	160.24
	TAZ123-WII	H10···N3	1.997	O9–H10···N3	145.25
	TAZ124-WII	H9···N4	2.014	O10–H9···N4	154.67
	TTAZ-WII	H8···N3	2.164	O9–H8···N3	177.63	TTAZ-HPII	H8···N3	1.937	O9–H8···N3	161.29
	PTAZ-WII	H7···N3	2.082	O8–H7···N3	174.38	PTAZ-HPII	H7···N3	1.989	O8–H7···N3	163.70
	PTAZ-WII′	H7···N5	2.132	O8–H7···N5	178.26
III (N–H···O and N···H–O)	DAZ12-WIII	H11···N2	2.011	O10–H11···N2	136.12	DAZ12-HPIII	H10···N2	1.850	O11–H10···N2	158.98
		H6···O10	2.149	N1–H6···O10	120.91		H6···O12	2.042	N1–H6···O12	133.97
	TAZ123-WIII	H9···N2	2.138	O10–H9···N2	127.35	TAZ123-HPIII	H9···N2	1.887	O10–H9···N2	154.90
		H6···O10	2.021	N1–H6···O10	125.99		H6···O11	2.013	N1–H6···O11	134.38
	TAZ124-WIII	H10···N2	2.146	O9–H10···N2	128.90	TAZ124-HPIII	H11···N2	1.892	O10–H11···N2	157.00
		H6···O9	2.036	N1–H6···O9	125.61		H6···O9	2.012	N1–H6···O9	134.65
	TTAZ-WIII	H10···N2	2.381	O8–H10···N2	116.06	TTAZ-HPIII	H11···N2	1.958	O10–H11···N2	151.52
		H6···O8	1.933	N1–H6···O8	132.15		H6···O8	1.957	N1–H6···O8	136.00
						PTAZ-HPIII	H10···N5	2.050	O9–H10···N5	148.23
							H6···O7	1.917	N1–H6···O7	136.42
IV (N–H···O and C–H···O)						DAZ13-HPIV	H10···N3	1.825	O11–H10···N3	165.56
							H7···O12	2.575	C2–H7···O12	113.67
						TAZ123-HPIV	H9···N3	1.864	O10–H9···N3	162.12
							H7···O1I	1.074	C4–H7···O11	114.86
						TAZ124-HPIV	H9···N4	1.864	O10–H9···N4	162.87
							H8···O11	2.528	C5–H8···O11	113.85
	TTAZ-WIV	H8···N4	2.092	O9–H8···N4	133.75	TTAZ-HPIV	H8···N4	1.905	O9–H8···N4	157.01
		H7···O9	2.432	C5–H7···O9	106.86		H7···O10	2.464	C5–H7···O10	113.68
V (C–H···O)	PYR-WV	H9···O11	2.423	C4–H9···O11	169.62
	DAZ13-WV	H8···O10	2.356	C4–H8···O10	169.89
	TAZ123-WV	H7···O9	2.171	C4–H7···O9	169.32