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	hartrees
Energy at 0K	-96.314974
Energy at 298.15K	-96.322478
HF Energy	-96.314974
Nuclear repulsion energy	229.271918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3610	3518	0.00
2	A₁'	1705	1662	0.00
3	A₁'	966	941	0.00
4	A₁'	639	623	0.00
5	A₂'	1424	1387	0.00
6	A₂'	1218	1187	0.00
7	A₂'	594	579	0.00
8	A₂"	779	760	367.47
9	A₂"	679	662	127.14
10	A₂"	160	156	8.01
11	E'	3607	3515	116.41
11	E'	3607	3515	116.44
12	E'	1712	1669	931.32
12	E'	1712	1669	930.94
13	E'	1409	1373	103.34
13	E'	1409	1373	103.30
14	E'	1398	1363	291.41
14	E'	1398	1363	291.60
15	E'	1010	984	8.18
15	E'	1010	984	8.17
16	E'	507	494	29.25
16	E'	507	494	29.26
17	E'	368	359	26.21
17	E'	368	359	26.27
18	E"	728	709	0.00
18	E"	728	709	0.00
19	E"	647	631	0.00
19	E"	647	631	0.00
20	E"	161	157	0.00
20	E"	161	157	0.00

Atom	x (Å)	y (Å)
C1	1.258	0.727
C2	-1.258	0.727
C3	0.000	-1.453
N4	0.000	1.363
N5	-1.180	-0.681
N6	1.180	-0.681
O7	2.342	1.352
O8	-2.342	1.352
O9	0.000	-2.704
H10	0.000	2.377
H11	-2.059	-1.189
H12	2.059	-1.189

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5169	2.5169	1.4102	2.8160	1.4102	1.2508	3.6541	3.6541	2.0757	3.8305	2.0757
C2	2.5169		2.5169	1.4102	1.4102	2.8160	3.6541	1.2508	3.6541	2.0757	2.0757	3.8305
C3	2.5169	2.5169		2.8160	1.4102	1.4102	3.6541	3.6541	1.2508	3.8305	2.0757	2.0757
N4	1.4102	1.4102	2.8160		2.3605	2.3605	2.3417	2.3417	4.0668	1.0145	3.2786	3.2786
N5	2.8160	1.4102	1.4102	2.3605		2.3605	4.0668	2.3417	2.3417	3.2786	1.0145	3.2786
N6	1.4102	2.8160	1.4102	2.3605	2.3605		2.3417	4.0668	2.3417	3.2786	3.2786	1.0145
O7	1.2508	3.6541	3.6541	2.3417	4.0668	2.3417		4.6834	4.6834	2.5563	5.0813	2.5563
O8	3.6541	1.2508	3.6541	2.3417	2.3417	4.0668	4.6834		4.6834	2.5563	2.5563	5.0813
O9	3.6541	3.6541	1.2508	4.0668	2.3417	2.3417	4.6834	4.6834		5.0813	2.5563	2.5563
H10	2.0757	2.0757	3.8305	1.0145	3.2786	3.2786	2.5563	2.5563	5.0813		4.1176	4.1176
H11	3.8305	2.0757	2.0757	3.2786	1.0145	3.2786	5.0813	2.5563	2.5563	4.1176		4.1176
H12	2.0757	3.8305	2.0757	3.2786	3.2786	1.0145	2.5563	5.0813	2.5563	4.1176	4.1176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.359	C1	N4	H10	116.821
C1	N6	C3	126.359	C1	N6	H12	116.820
C2	N4	H10	116.821	C2	N5	C3	126.359
C2	N5	H11	116.820	C3	N5	H11	116.821
C3	N6	H12	116.821	N4	C1	N6	113.641
N4	C1	O7	123.179	N4	C2	N5	113.641
N4	C2	O8	123.179	N5	C2	O8	123.180
N5	C3	N6	113.641	N5	C3	O9	123.179
N6	C1	O7	123.180	N6	C3	O9	123.179

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

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