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	hartrees
Energy at 0K	-506.015622
Energy at 298.15K	-506.023089
HF Energy	-506.015622
Nuclear repulsion energy	448.894550

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3663	3521	0.00
2	A₁'	1905	1831	0.00
3	A₁'	997	958	0.00
4	A₁'	678	651	0.00
5	A₂'	1368	1315	0.00
6	A₂'	1264	1215	0.00
7	A₂'	632	607	0.00
8	A₂"	768	739	90.98
9	A₂"	670	644	244.35
10	A₂"	120	116	1.70
11	E'	3660	3518	170.51
11	E'	3660	3518	170.55
12	E'	1886	1812	952.95
12	E'	1886	1812	953.63
13	E'	1507	1448	354.96
13	E'	1507	1448	354.28
14	E'	1407	1352	33.28
14	E'	1407	1352	33.32
15	E'	1043	1002	8.68
15	E'	1043	1002	8.70
16	E'	514	494	22.74
16	E'	514	494	22.70
17	E'	395	380	25.55
17	E'	395	380	25.54
18	E"	766	736	0.00
18	E"	766	736	0.00
19	E"	602	579	0.00
19	E"	602	579	0.00
20	E"	145	139	0.00
20	E"	145	139	0.00

Atom	x (Å)	y (Å)
C1	1.237	0.714
C2	-1.237	0.714
C3	0.000	-1.428
N4	0.000	1.332
N5	-1.154	-0.666
N6	1.154	-0.666
O7	2.280	1.316
O8	-2.280	1.316
O9	0.000	-2.633
H10	0.000	2.344
H11	-2.030	-1.172
H12	2.030	-1.172

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4733	2.4733	1.3826	2.7602	1.3826	1.2047	3.5678	3.5678	2.0462	3.7722	2.0462
C2	2.4733		2.4733	1.3826	1.3826	2.7602	3.5678	1.2047	3.5678	2.0462	2.0462	3.7722
C3	2.4733	2.4733		2.7602	1.3826	1.3826	3.5678	3.5678	1.2047	3.7722	2.0462	2.0462
N4	1.3826	1.3826	2.7602		2.3075	2.3075	2.2800	2.2800	3.9649	1.0120	3.2239	3.2239
N5	2.7602	1.3826	1.3826	2.3075		2.3075	3.9649	2.2800	2.2800	3.2239	1.0120	3.2239
N6	1.3826	2.7602	1.3826	2.3075	2.3075		2.2800	3.9649	2.2800	3.2239	3.2239	1.0120
O7	1.2047	3.5678	3.5678	2.2800	3.9649	2.2800		4.5599	4.5599	2.5010	4.9769	2.5010
O8	3.5678	1.2047	3.5678	2.2800	2.2800	3.9649	4.5599		4.5599	2.5010	2.5010	4.9769
O9	3.5678	3.5678	1.2047	3.9649	2.2800	2.2800	4.5599	4.5599		4.9769	2.5010	2.5010
H10	2.0462	2.0462	3.7722	1.0120	3.2239	3.2239	2.5010	2.5010	4.9769		4.0604	4.0604
H11	3.7722	2.0462	2.0462	3.2239	1.0120	3.2239	4.9769	2.5010	2.5010	4.0604		4.0604
H12	2.0462	3.7722	2.0462	3.2239	3.2239	1.0120	2.5010	4.9769	2.5010	4.0604	4.0604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.876	C1	N4	H10	116.562
C1	N6	C3	126.876	C1	N6	H12	116.562
C2	N4	H10	116.562	C2	N5	C3	126.876
C2	N5	H11	116.562	C3	N5	H11	116.562
C3	N6	H12	116.562	N4	C1	N6	113.124
N4	C1	O7	123.438	N4	C2	N5	113.124
N4	C2	O8	123.438	N5	C2	O8	123.438
N5	C3	N6	113.124	N5	C3	O9	123.438
N6	C1	O7	123.438	N6	C3	O9	123.438

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

using model chemistry: B1B95/cc-pVDZ

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: B1B95/cc-pVDZ

States and conformations

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