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	hartrees
Energy at 0K	-506.034123
Energy at 298.15K	-506.041424
HF Energy	-506.034123
Nuclear repulsion energy	446.028958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3572	3517	0.00
2	A₁'	1781	1754	0.00
3	A₁'	967	953	0.00
4	A₁'	644	634	0.00
5	A₂'	1349	1328	0.00
6	A₂'	1149	1132	0.00
7	A₂'	617	607	0.00
8	A₂"	730	718	59.61
9	A₂"	647	637	233.22
10	A₂"	122	120	2.97
11	E'	3570	3515	131.10
11	E'	3570	3515	131.03
12	E'	1758	1731	933.91
12	E'	1758	1731	934.28
13	E'	1411	1389	222.90
13	E'	1411	1389	222.89
14	E'	1371	1350	141.48
14	E'	1371	1350	141.57
15	E'	998	983	18.12
15	E'	998	983	18.14
16	E'	506	498	28.65
16	E'	506	498	28.61
17	E'	380	374	20.97
17	E'	380	374	20.98
18	E"	733	722	0.00
18	E"	733	722	0.00
19	E"	581	572	0.00
19	E"	581	572	0.00
20	E"	147	145	0.00
20	E"	147	145	0.00

Atom	x (Å)	y (Å)
C1	1.246	0.719
C2	-1.246	0.719
C3	0.000	-1.438
N4	0.000	1.340
N5	-1.161	-0.670
N6	1.161	-0.670
O7	2.296	1.326
O8	-2.296	1.326
O9	0.000	-2.651
H10	0.000	2.351
H11	-2.036	-1.175
H12	2.036	-1.175

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4911	2.4911	1.3919	2.7787	1.3919	1.2128	3.5930	3.5930	2.0528	3.7891	2.0528
C2	2.4911		2.4911	1.3919	1.3919	2.7787	3.5930	1.2128	3.5930	2.0528	2.0528	3.7891
C3	2.4911	2.4911		2.7787	1.3919	1.3919	3.5930	3.5930	1.2128	3.7891	2.0528	2.0528
N4	1.3919	1.3919	2.7787		2.3217	2.3217	2.2959	2.2959	3.9915	1.0104	3.2364	3.2364
N5	2.7787	1.3919	1.3919	2.3217		2.3217	3.9915	2.2959	2.2959	3.2364	1.0104	3.2364
N6	1.3919	2.7787	1.3919	2.3217	2.3217		2.2959	3.9915	2.2959	3.2364	3.2364	1.0104
O7	1.2128	3.5930	3.5930	2.2959	3.9915	2.2959		4.5918	4.5918	2.5144	5.0019	2.5144
O8	3.5930	1.2128	3.5930	2.2959	2.2959	3.9915	4.5918		4.5918	2.5144	2.5144	5.0019
O9	3.5930	3.5930	1.2128	3.9915	2.2959	2.2959	4.5918	4.5918		5.0019	2.5144	2.5144
H10	2.0528	2.0528	3.7891	1.0104	3.2364	3.2364	2.5144	2.5144	5.0019		4.0718	4.0718
H11	3.7891	2.0528	2.0528	3.2364	1.0104	3.2364	5.0019	2.5144	2.5144	4.0718		4.0718
H12	2.0528	3.7891	2.0528	3.2364	3.2364	1.0104	2.5144	5.0019	2.5144	4.0718	4.0718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.979	C1	N4	H10	116.511
C1	N6	C3	126.979	C1	N6	H12	116.511
C2	N4	H10	116.511	C2	N5	C3	126.979
C2	N5	H11	116.511	C3	N5	H11	116.511
C3	N6	H12	116.511	N4	C1	N6	113.021
N4	C1	O7	123.489	N4	C2	N5	113.021
N4	C2	O8	123.489	N5	C2	O8	123.489
N5	C3	N6	113.021	N5	C3	O9	123.489
N6	C1	O7	123.489	N6	C3	O9	123.489

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	0.335
2	C	0.335
3	C	0.335
4	N	0.283
5	N	0.283
6	N	0.283
7	O	-0.626
8	O	-0.626
9	O	-0.626
10	H	0.007
11	H	0.007
12	H	0.007

<r²>	294.468
(<r²>)^1/2	17.160

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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