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	hartrees
Energy at 0K	-505.598015
Energy at 298.15K	-505.605167
HF Energy	-505.598015
Nuclear repulsion energy	443.336656

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3553	3494	0.00
2	A₁'	1823	1793	0.00
3	A₁'	963	947	0.00
4	A₁'	648	637	0.00
5	A₂'	1327	1305	0.00
6	A₂'	1173	1153	0.00
7	A₂'	601	591	0.00
8	A₂"	699	688	45.89
9	A₂"	654	643	320.55
10	A₂"	117	115	0.52
11	E'	3551	3492	129.63
11	E'	3551	3492	129.63
12	E'	1804	1774	764.88
12	E'	1804	1774	764.92
13	E'	1419	1396	286.53
13	E'	1419	1396	286.53
14	E'	1365	1342	53.15
14	E'	1365	1342	53.16
15	E'	1000	983	7.89
15	E'	1000	983	7.89
16	E'	499	491	23.99
16	E'	499	491	23.99
17	E'	374	368	20.29
17	E'	374	368	20.29
18	E"	713	701	0.00
18	E"	713	701	0.00
19	E"	578	569	0.00
19	E"	578	569	0.00
20	E"	146	144	0.00
20	E"	146	144	0.00

Atom	x (Å)	y (Å)
C1	1.254	0.724
C2	-1.254	0.724
C3	0.000	-1.448
N4	0.000	1.344
N5	-1.164	-0.672
N6	1.164	-0.672
O7	2.312	1.335
O8	-2.312	1.335
O9	0.000	-2.670
H10	0.000	2.363
H11	-2.047	-1.182
H12	2.047	-1.182

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5083	2.5083	1.3990	2.7921	1.3990	1.2217	3.6182	3.6182	2.0641	3.8116	2.0641
C2	2.5083		2.5083	1.3990	1.3990	2.7921	3.6182	1.2217	3.6182	2.0641	2.0641	3.8116
C3	2.5083	2.5083		2.7921	1.3990	1.3990	3.6182	3.6182	1.2217	3.8116	2.0641	2.0641
N4	1.3990	1.3990	2.7921		2.3278	2.3278	2.3121	2.3121	4.0137	1.0196	3.2509	3.2509
N5	2.7921	1.3990	1.3990	2.3278		2.3278	4.0137	2.3121	2.3121	3.2509	1.0196	3.2509
N6	1.3990	2.7921	1.3990	2.3278	2.3278		2.3121	4.0137	2.3121	3.2509	3.2509	1.0196
O7	1.2217	3.6182	3.6182	2.3121	4.0137	2.3121		4.6243	4.6243	2.5306	5.0333	2.5306
O8	3.6182	1.2217	3.6182	2.3121	2.3121	4.0137	4.6243		4.6243	2.5306	2.5306	5.0333
O9	3.6182	3.6182	1.2217	4.0137	2.3121	2.3121	4.6243	4.6243		5.0333	2.5306	2.5306
H10	2.0641	2.0641	3.8116	1.0196	3.2509	3.2509	2.5306	2.5306	5.0333		4.0937	4.0937
H11	3.8116	2.0641	2.0641	3.2509	1.0196	3.2509	5.0333	2.5306	2.5306	4.0937		4.0937
H12	2.0641	3.8116	2.0641	3.2509	3.2509	1.0196	2.5306	5.0333	2.5306	4.0937	4.0937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.398	C1	N4	H10	116.301
C1	N6	C3	127.398	C1	N6	H12	116.301
C2	N4	H10	116.301	C2	N5	C3	127.398
C2	N5	H11	116.301	C3	N5	H11	116.301
C3	N6	H12	116.301	N4	C1	N6	112.602
N4	C1	O7	123.699	N4	C2	N5	112.602
N4	C2	O8	123.699	N5	C2	O8	123.699
N5	C3	N6	112.602	N5	C3	O9	123.699
N6	C1	O7	123.699	N6	C3	O9	123.699

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/6-31G*

States and conformations

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