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	hartrees
Energy at 0K	-506.130113
Energy at 298.15K	-506.137639
HF Energy	-506.130113
Nuclear repulsion energy	449.075486

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3644	3504	0.00
2	A₁'	1859	1787	0.00
3	A₁'	995	956	0.00
4	A₁'	671	646	0.00
5	A₂'	1373	1321	0.00
6	A₂'	1229	1182	0.00
7	A₂'	633	609	0.00
8	A₂"	771	741	88.01
9	A₂"	666	641	227.08
10	A₂"	132	127	3.25
11	E'	3642	3502	155.70
11	E'	3642	3502	155.69
12	E'	1836	1766	959.34
12	E'	1836	1766	959.31
13	E'	1474	1417	328.43
13	E'	1474	1417	328.37
14	E'	1407	1353	57.02
14	E'	1407	1353	57.03
15	E'	1033	994	13.83
15	E'	1033	994	13.82
16	E'	519	499	27.16
16	E'	519	499	27.16
17	E'	393	378	24.75
17	E'	393	378	24.75
18	E"	765	736	0.00
18	E"	765	736	0.00
19	E"	604	581	0.00
19	E"	604	581	0.00
20	E"	155	149	0.00
20	E"	155	149	0.00

Atom	x (Å)	y (Å)
C1	1.236	0.714
C2	-1.236	0.714
C3	0.000	-1.427
N4	0.000	1.333
N5	-1.154	-0.666
N6	1.154	-0.666
O7	2.279	1.316
O8	-2.279	1.316
O9	0.000	-2.631
H10	0.000	2.341
H11	-2.027	-1.170
H12	2.027	-1.170

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4723	2.4722	1.3825	2.7603	1.3825	1.2040	3.5661	3.5661	2.0435	3.7682	2.0435
C2	2.4723		2.4722	1.3825	1.3825	2.7603	3.5661	1.2040	3.5661	2.0435	2.0435	3.7682
C3	2.4722	2.4722		2.7603	1.3825	1.3825	3.5661	3.5661	1.2040	3.7682	2.0435	2.0435
N4	1.3825	1.3825	2.7603		2.3086	2.3086	2.2789	2.2789	3.9642	1.0080	3.2212	3.2212
N5	2.7603	1.3825	1.3825	2.3086		2.3086	3.9642	2.2789	2.2789	3.2212	1.0080	3.2212
N6	1.3825	2.7603	1.3825	2.3086	2.3086		2.2789	3.9642	2.2789	3.2212	3.2212	1.0080
O7	1.2040	3.5661	3.5661	2.2789	3.9642	2.2789		4.5576	4.5576	2.4988	4.9722	2.4988
O8	3.5661	1.2040	3.5661	2.2789	2.2789	3.9642	4.5576		4.5576	2.4988	2.4988	4.9722
O9	3.5661	3.5661	1.2040	3.9642	2.2789	2.2789	4.5576	4.5576		4.9722	2.4988	2.4988
H10	2.0435	2.0435	3.7682	1.0080	3.2212	3.2212	2.4988	2.4988	4.9722		4.0545	4.0545
H11	3.7682	2.0435	2.0435	3.2212	1.0080	3.2212	4.9722	2.4988	2.4988	4.0545		4.0545
H12	2.0435	3.7682	2.0435	3.2212	3.2212	1.0080	2.4988	4.9722	2.4988	4.0545	4.0545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.784	C1	N4	H10	116.608
C1	N6	C3	126.784	C1	N6	H12	116.608
C2	N4	H10	116.608	C2	N5	C3	126.784
C2	N5	H11	116.608	C3	N5	H11	116.608
C3	N6	H12	116.608	N4	C1	N6	113.216
N4	C1	O7	123.392	N4	C2	N5	113.216
N4	C2	O8	123.392	N5	C2	O8	123.392
N5	C3	N6	113.216	N5	C3	O9	123.392
N6	C1	O7	123.392	N6	C3	O9	123.392

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

using model chemistry: B3PW91/cc-pVTZ

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: B3PW91/cc-pVTZ

States and conformations

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