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	hartrees
Energy at 0K	-503.557285
Energy at 298.15K	-503.565104
HF Energy	-503.557285
Nuclear repulsion energy	453.881533

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3852	3500	0.00
2	A₁'	2023	1838	0.00
3	A₁'	1071	973	0.00
4	A₁'	725	659	0.00
5	A₂'	1534	1394	0.00
6	A₂'	1343	1221	0.00
7	A₂'	704	640	0.00
8	A₂"	835	758	151.82
9	A₂"	674	612	334.25
10	A₂"	140	127	1.83
11	E'	3848	3496	197.95
11	E'	3848	3496	197.95
12	E'	1990	1808	1370.05
12	E'	1990	1808	1370.05
13	E'	1605	1458	297.13
13	E'	1605	1458	297.13
14	E'	1541	1400	266.27
14	E'	1541	1400	266.27
15	E'	1119	1016	22.25
15	E'	1119	1016	22.25
16	E'	564	513	33.10
16	E'	564	513	33.10
17	E'	434	394	36.22
17	E'	434	394	36.22
18	E"	823	748	0.00
18	E"	823	748	0.00
19	E"	597	542	0.00
19	E"	597	542	0.00
20	E"	145	131	0.00
20	E"	145	131	0.00

Atom	x (Å)	y (Å)
C1	1.226	0.708
C2	-1.226	0.708
C3	0.000	-1.415
N4	0.000	1.328
N5	-1.150	-0.664
N6	1.150	-0.664
O7	2.249	1.298
O8	-2.249	1.298
O9	0.000	-2.597
H10	0.000	2.324
H11	-2.012	-1.162
H12	2.012	-1.162

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4510	2.4510	1.3736	2.7430	1.3736	1.1814	3.5241	3.5241	2.0282	3.7388	2.0282
C2	2.4510		2.4510	1.3736	1.3736	2.7430	3.5241	1.1814	3.5241	2.0282	2.0282	3.7388
C3	2.4510	2.4510		2.7430	1.3736	1.3736	3.5241	3.5241	1.1814	3.7388	2.0282	2.0282
N4	1.3736	1.3736	2.7430		2.2999	2.2999	2.2489	2.2489	3.9244	0.9958	3.2013	3.2013
N5	2.7430	1.3736	1.3736	2.2999		2.2999	3.9244	2.2489	2.2489	3.2013	0.9958	3.2013
N6	1.3736	2.7430	1.3736	2.2999	2.2999		2.2489	3.9244	2.2489	3.2013	3.2013	0.9958
O7	1.1814	3.5241	3.5241	2.2489	3.9244	2.2489		4.4974	4.4974	2.4714	4.9202	2.4714
O8	3.5241	1.1814	3.5241	2.2489	2.2489	3.9244	4.4974		4.4974	2.4714	2.4714	4.9202
O9	3.5241	3.5241	1.1814	3.9244	2.2489	2.2489	4.4974	4.4974		4.9202	2.4714	2.4714
H10	2.0282	2.0282	3.7388	0.9958	3.2013	3.2013	2.4714	2.4714	4.9202		4.0247	4.0247
H11	3.7388	2.0282	2.0282	3.2013	0.9958	3.2013	4.9202	2.4714	2.4714	4.0247		4.0247
H12	2.0282	3.7388	2.0282	3.2013	3.2013	0.9958	2.4714	4.9202	2.4714	4.0247	4.0247

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.308	C1	N4	H10	116.846
C1	N6	C3	126.308	C1	N6	H12	116.846
C2	N4	H10	116.846	C2	N5	C3	126.308
C2	N5	H11	116.846	C3	N5	H11	116.846
C3	N6	H12	116.846	N4	C1	N6	113.692
N4	C1	O7	123.154	N4	C2	N5	113.692
N4	C2	O8	123.154	N5	C2	O8	123.154
N5	C3	N6	113.692	N5	C3	O9	123.154
N6	C1	O7	123.154	N6	C3	O9	123.154

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

using model chemistry: HF/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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Number	Element	Mulliken
1	C	0.402
2	C	0.402
3	C	0.402
4	N	-0.277
5	N	-0.277
6	N	-0.277
7	O	-0.432
8	O	-0.432
9	O	-0.432
10	H	0.307
11	H	0.307
12	H	0.307

<r²>	286.056
(<r²>)^1/2	16.913

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

using model chemistry: HF/TZVP

States and conformations

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