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	hartrees
Energy at 0K	-505.801429
Energy at 298.15K	-505.808713
HF Energy	-505.801429
Nuclear repulsion energy	445.203795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3537	3514	0.00
2	A₁'	1775	1764	0.00
3	A₁'	961	955	0.00
4	A₁'	644	640	0.00
5	A₂'	1322	1314	0.00
6	A₂'	1164	1156	0.00
7	A₂'	606	602	0.00
8	A₂"	724	720	59.92
9	A₂"	647	643	227.97
10	A₂"	125	124	3.11
11	E'	3535	3512	139.81
11	E'	3535	3512	139.83
12	E'	1752	1740	914.64
12	E'	1752	1740	914.61
13	E'	1407	1398	279.47
13	E'	1407	1398	279.53
14	E'	1355	1346	65.26
14	E'	1355	1346	65.29
15	E'	994	987	14.60
15	E'	994	987	14.61
16	E'	500	496	26.45
16	E'	500	496	26.44
17	E'	376	373	21.50
17	E'	376	373	21.50
18	E"	728	723	0.00
18	E"	728	723	0.00
19	E"	581	577	0.00
19	E"	581	577	0.00
20	E"	151	150	0.00
20	E"	151	150	0.00

Atom	x (Å)	y (Å)
C1	1.247	0.720
C2	-1.247	0.720
C3	0.000	-1.440
N4	0.000	1.342
N5	-1.162	-0.671
N6	1.162	-0.671
O7	2.301	1.328
O8	-2.301	1.328
O9	0.000	-2.656
H10	0.000	2.358
H11	-2.042	-1.179
H12	2.042	-1.179

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4933	2.4933	1.3932	2.7812	1.3932	1.2169	3.5990	3.5990	2.0586	3.7975	2.0586
C2	2.4933		2.4933	1.3932	1.3932	2.7812	3.5990	1.2169	3.5990	2.0586	2.0586	3.7975
C3	2.4933	2.4933		2.7812	1.3932	1.3932	3.5990	3.5990	1.2169	3.7975	2.0586	2.0586
N4	1.3932	1.3932	2.7812		2.3239	2.3239	2.3006	2.3006	3.9981	1.0163	3.2440	3.2440
N5	2.7812	1.3932	1.3932	2.3239		2.3239	3.9981	2.3006	2.3006	3.2440	1.0163	3.2440
N6	1.3932	2.7812	1.3932	2.3239	2.3239		2.3006	3.9981	2.3006	3.2440	3.2440	1.0163
O7	1.2169	3.5990	3.5990	2.3006	3.9981	2.3006		4.6011	4.6011	2.5205	5.0144	2.5205
O8	3.5990	1.2169	3.5990	2.3006	2.3006	3.9981	4.6011		4.6011	2.5205	2.5205	5.0144
O9	3.5990	3.5990	1.2169	3.9981	2.3006	2.3006	4.6011	4.6011		5.0144	2.5205	2.5205
H10	2.0586	2.0586	3.7975	1.0163	3.2440	3.2440	2.5205	2.5205	5.0144		4.0841	4.0841
H11	3.7975	2.0586	2.0586	3.2440	1.0163	3.2440	5.0144	2.5205	2.5205	4.0841		4.0841
H12	2.0586	3.7975	2.0586	3.2440	3.2440	1.0163	2.5205	5.0144	2.5205	4.0841	4.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.974	C1	N4	H10	116.513
C1	N6	C3	126.974	C1	N6	H12	116.513
C2	N4	H10	116.513	C2	N5	C3	126.974
C2	N5	H11	116.513	C3	N5	H11	116.513
C3	N6	H12	116.513	N4	C1	N6	113.026
N4	C1	O7	123.487	N4	C2	N5	113.026
N4	C2	O8	123.487	N5	C2	O8	123.487
N5	C3	N6	113.026	N5	C3	O9	123.487
N6	C1	O7	123.487	N6	C3	O9	123.487

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

using model chemistry: PBEPBE/aug-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: PBEPBE/aug-cc-pVTZ

States and conformations

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