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	hartrees
Energy at 0K	-506.322377
Energy at 298.15K	-506.329666
HF Energy	-506.322377
Nuclear repulsion energy	446.816666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3612	3481	0.00
2	A₁'	1830	1764	0.00
3	A₁'	981	946	0.00
4	A₁'	659	635	0.00
5	A₂'	1384	1334	0.00
6	A₂'	1181	1138	0.00
7	A₂'	621	599	0.00
8	A₂"	719	693	53.58
9	A₂"	650	627	296.78
10	A₂"	125	120	1.90
11	E'	3610	3479	150.86
11	E'	3610	3479	150.86
12	E'	1809	1743	984.71
12	E'	1809	1743	984.84
13	E'	1445	1393	235.98
13	E'	1445	1393	235.98
14	E'	1402	1351	183.20
14	E'	1402	1351	183.19
15	E'	1020	983	17.39
15	E'	1020	983	17.39
16	E'	510	491	27.56
16	E'	510	491	27.56
17	E'	385	371	23.75
17	E'	385	371	23.76
18	E"	728	702	0.00
18	E"	728	702	0.00
19	E"	569	548	0.00
19	E"	569	548	0.00
20	E"	138	133	0.00
20	E"	138	133	0.00

Atom	x (Å)	y (Å)
C1	1.244	0.718
C2	-1.244	0.718
C3	0.000	-1.436
N4	0.000	1.338
N5	-1.159	-0.669
N6	1.159	-0.669
O7	2.291	1.323
O8	-2.291	1.323
O9	0.000	-2.646
H10	0.000	2.350
H11	-2.035	-1.175
H12	2.035	-1.175

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4878	2.4878	1.3899	2.7747	1.3899	1.2092	3.5863	3.5863	2.0517	3.7862	2.0517
C2	2.4878		2.4878	1.3899	1.3899	2.7747	3.5863	1.2092	3.5863	2.0517	2.0517	3.7862
C3	2.4878	2.4878		2.7747	1.3899	1.3899	3.5863	3.5863	1.2092	3.7862	2.0517	2.0517
N4	1.3899	1.3899	2.7747		2.3181	2.3181	2.2912	2.2912	3.9839	1.0114	3.2339	3.2339
N5	2.7747	1.3899	1.3899	2.3181		2.3181	3.9839	2.2912	2.2912	3.2339	1.0114	3.2339
N6	1.3899	2.7747	1.3899	2.3181	2.3181		2.2912	3.9839	2.2912	3.2339	3.2339	1.0114
O7	1.2092	3.5863	3.5863	2.2912	3.9839	2.2912		4.5822	4.5822	2.5108	4.9953	2.5108
O8	3.5863	1.2092	3.5863	2.2912	2.2912	3.9839	4.5822		4.5822	2.5108	2.5108	4.9953
O9	3.5863	3.5863	1.2092	3.9839	2.2912	2.2912	4.5822	4.5822		4.9953	2.5108	2.5108
H10	2.0517	2.0517	3.7862	1.0114	3.2339	3.2339	2.5108	2.5108	4.9953		4.0700	4.0700
H11	3.7862	2.0517	2.0517	3.2339	1.0114	3.2339	4.9953	2.5108	2.5108	4.0700		4.0700
H12	2.0517	3.7862	2.0517	3.2339	3.2339	1.0114	2.5108	4.9953	2.5108	4.0700	4.0700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.999	C1	N4	H10	116.501
C1	N6	C3	126.999	C1	N6	H12	116.500
C2	N4	H10	116.501	C2	N5	C3	126.999
C2	N5	H11	116.500	C3	N5	H11	116.501
C3	N6	H12	116.501	N4	C1	N6	113.001
N4	C1	O7	123.499	N4	C2	N5	113.001
N4	C2	O8	123.499	N5	C2	O8	123.500
N5	C3	N6	113.001	N5	C3	O9	123.499
N6	C1	O7	123.500	N6	C3	O9	123.499

All results from a given calculation for C₃H₃N₃O₃ (cyanuric acid)

using model chemistry: TPSSh/TZVP

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C3H3N3O3 (cyanuric acid)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₃H₃N₃O₃ (cyanuric acid)