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	hartrees
Energy at 0K	-505.801446
Energy at 298.15K	-505.808736
HF Energy	-505.801446
Nuclear repulsion energy	445.200959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3538	3498	0.00
2	A₁'	1775	1755	0.00
3	A₁'	962	951	0.00
4	A₁'	644	637	0.00
5	A₂'	1322	1307	0.00
6	A₂'	1164	1151	0.00
7	A₂'	606	599	0.00
8	A₂"	725	717	60.08
9	A₂"	649	642	227.45
10	A₂"	125	124	3.17
11	E'	3536	3496	139.94
11	E'	3536	3496	139.95
12	E'	1752	1732	914.95
12	E'	1752	1732	914.99
13	E'	1406	1391	278.80
13	E'	1406	1391	278.78
14	E'	1355	1340	65.75
14	E'	1355	1340	65.74
15	E'	994	983	14.66
15	E'	994	983	14.66
16	E'	500	494	26.46
16	E'	500	494	26.46
17	E'	376	371	21.48
17	E'	376	371	21.47
18	E"	728	720	0.00
18	E"	728	720	0.00
19	E"	583	577	0.00
19	E"	583	577	0.00
20	E"	152	150	0.00
20	E"	152	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	3.9982	1.0163	3.2441	3.2441
N5	2.7812	1.3932	1.3932	2.3239		2.3239	3.9982	2.3006	2.3006	3.2441	1.0163	3.2441
N6	1.3932	2.7812	1.3932	2.3239	2.3239		2.3006	3.9982	2.3006	3.2441	3.2441	1.0163
O7	1.2169	3.5990	3.5990	2.3006	3.9982	2.3006		4.6011	4.6011	2.5205	5.0144	2.5205
O8	3.5990	1.2169	3.5990	2.3006	2.3006	3.9982	4.6011		4.6011	2.5205	2.5205	5.0144
O9	3.5990	3.5990	1.2169	3.9982	2.3006	2.3006	4.6011	4.6011		5.0144	2.5205	2.5205
H10	2.0586	2.0586	3.7975	1.0163	3.2441	3.2441	2.5205	2.5205	5.0144		4.0841	4.0841
H11	3.7975	2.0586	2.0586	3.2441	1.0163	3.2441	5.0144	2.5205	2.5205	4.0841		4.0841
H12	2.0586	3.7975	2.0586	3.2441	3.2441	1.0163	2.5205	5.0144	2.5205	4.0841	4.0841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.972	C1	N4	H10	116.514
C1	N6	C3	126.972	C1	N6	H12	116.514
C2	N4	H10	116.514	C2	N5	C3	126.972
C2	N5	H11	116.514	C3	N5	H11	116.514
C3	N6	H12	116.514	N4	C1	N6	113.028
N4	C1	O7	123.486	N4	C2	N5	113.028
N4	C2	O8	123.486	N5	C2	O8	123.486
N5	C3	N6	113.028	N5	C3	O9	123.486
N6	C1	O7	123.486	N6	C3	O9	123.486

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

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

States and conformations

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