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	hartrees
Energy at 0K	-506.127087
Energy at 298.15K	-506.134464
HF Energy	-506.127087
Nuclear repulsion energy	446.100059

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3631	3479	0.00
2	A₁'	1875	1796	0.00
3	A₁'	990	948	0.00
4	A₁'	668	640	0.00
5	A₂'	1382	1324	0.00
6	A₂'	1215	1164	0.00
7	A₂'	627	601	0.00
8	A₂"	737	707	100.90
9	A₂"	668	640	306.88
10	A₂"	127	121	0.84
11	E'	3629	3477	143.85
11	E'	3629	3477	143.85
12	E'	1855	1777	877.50
12	E'	1855	1777	877.56
13	E'	1467	1406	300.73
13	E'	1467	1406	300.69
14	E'	1413	1353	87.35
14	E'	1413	1353	87.36
15	E'	1031	988	10.54
15	E'	1031	988	10.54
16	E'	517	495	26.26
16	E'	517	495	26.26
17	E'	389	372	23.81
17	E'	389	372	23.81
18	E"	743	712	0.00
18	E"	743	712	0.00
19	E"	597	572	0.00
19	E"	597	572	0.00
20	E"	152	146	0.00
20	E"	152	146	0.00

Atom	x (Å)	y (Å)
C1	1.246	0.719
C2	-1.246	0.719
C3	0.000	-1.439
N4	0.000	1.340
N5	-1.161	-0.670
N6	1.161	-0.670
O7	2.295	1.325
O8	-2.295	1.325
O9	0.000	-2.650
H10	0.000	2.352
H11	-2.037	-1.176
H12	2.037	-1.176

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4920	2.4920	1.3920	2.7788	1.3920	1.2115	3.5926	3.5926	2.0541	3.7912	2.0541
C2	2.4920		2.4920	1.3920	1.3920	2.7788	3.5926	1.2115	3.5926	2.0541	2.0541	3.7912
C3	2.4920	2.4920		2.7788	1.3920	1.3920	3.5926	3.5926	1.2115	3.7912	2.0541	2.0541
N4	1.3920	1.3920	2.7788		2.3211	2.3211	2.2952	2.2952	3.9903	1.0124	3.2376	3.2376
N5	2.7788	1.3920	1.3920	2.3211		2.3211	3.9903	2.2952	2.2952	3.2376	1.0124	3.2376
N6	1.3920	2.7788	1.3920	2.3211	2.3211		2.2952	3.9903	2.2952	3.2376	3.2376	1.0124
O7	1.2115	3.5926	3.5926	2.2952	3.9903	2.2952		4.5903	4.5903	2.5146	5.0027	2.5146
O8	3.5926	1.2115	3.5926	2.2952	2.2952	3.9903	4.5903		4.5903	2.5146	2.5146	5.0027
O9	3.5926	3.5926	1.2115	3.9903	2.2952	2.2952	4.5903	4.5903		5.0027	2.5146	2.5146
H10	2.0541	2.0541	3.7912	1.0124	3.2376	3.2376	2.5146	2.5146	5.0027		4.0745	4.0745
H11	3.7912	2.0541	2.0541	3.2376	1.0124	3.2376	5.0027	2.5146	2.5146	4.0745		4.0745
H12	2.0541	3.7912	2.0541	3.2376	3.2376	1.0124	2.5146	5.0027	2.5146	4.0745	4.0745

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.040	C1	N4	H10	116.480
C1	N6	C3	127.040	C1	N6	H12	116.480
C2	N4	H10	116.480	C2	N5	C3	127.040
C2	N5	H11	116.480	C3	N5	H11	116.480
C3	N6	H12	116.480	N4	C1	N6	112.960
N4	C1	O7	123.520	N4	C2	N5	112.960
N4	C2	O8	123.520	N5	C2	O8	123.520
N5	C3	N6	112.960	N5	C3	O9	123.520
N6	C1	O7	123.520	N6	C3	O9	123.520

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

using model chemistry: B3LYPultrafine/6-31G*

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: B3LYPultrafine/6-31G*

States and conformations

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