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	hartrees
Energy at 0K	-505.595171
Energy at 298.15K	-505.602631
HF Energy	-505.595171
Nuclear repulsion energy	448.086093

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3672	3490	0.00
2	A₁'	1915	1819	0.00
3	A₁'	1003	953	0.00
4	A₁'	682	648	0.00
5	A₂'	1391	1322	0.00
6	A₂'	1261	1199	0.00
7	A₂'	631	599	0.00
8	A₂"	753	715	124.58
9	A₂"	675	641	303.91
10	A₂"	131	124	0.85
11	E'	3670	3487	164.32
11	E'	3670	3487	164.33
12	E'	1894	1800	922.12
12	E'	1894	1800	922.05
13	E'	1503	1429	347.23
13	E'	1503	1429	347.19
14	E'	1426	1355	47.65
14	E'	1426	1355	47.66
15	E'	1050	998	8.32
15	E'	1050	998	8.31
16	E'	522	496	24.02
16	E'	522	496	24.02
17	E'	393	374	25.68
17	E'	393	374	25.68
18	E"	756	718	0.00
18	E"	756	718	0.00
19	E"	605	575	0.00
19	E"	605	575	0.00
20	E"	154	147	0.00
20	E"	154	147	0.00

Atom	x (Å)	y (Å)
C1	1.239	0.716
C2	-1.239	0.716
C3	0.000	-1.431
N4	0.000	1.333
N5	-1.155	-0.667
N6	1.155	-0.667
O7	2.285	1.319
O8	-2.285	1.319
O9	0.000	-2.639
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		2.4790	2.4790	1.3848	2.7645	1.3848	1.2076	3.5761	3.5761	2.0466	3.7754	2.0466
C2	2.4790		2.4790	1.3848	1.3848	2.7645	3.5761	1.2076	3.5761	2.0466	2.0466	3.7754
C3	2.4790	2.4790		2.7645	1.3848	1.3848	3.5761	3.5761	1.2076	3.7754	2.0466	2.0466
N4	1.3848	1.3848	2.7645		2.3092	2.3092	2.2853	2.2853	3.9720	1.0109	3.2246	3.2246
N5	2.7645	1.3848	1.3848	2.3092		2.3092	3.9720	2.2853	2.2853	3.2246	1.0109	3.2246
N6	1.3848	2.7645	1.3848	2.3092	2.3092		2.2853	3.9720	2.2853	3.2246	3.2246	1.0109
O7	1.2076	3.5761	3.5761	2.2853	3.9720	2.2853		4.5706	4.5706	2.5045	4.9830	2.5045
O8	3.5761	1.2076	3.5761	2.2853	2.2853	3.9720	4.5706		4.5706	2.5045	2.5045	4.9830
O9	3.5761	3.5761	1.2076	3.9720	2.2853	2.2853	4.5706	4.5706		4.9830	2.5045	2.5045
H10	2.0466	2.0466	3.7754	1.0109	3.2246	3.2246	2.5045	2.5045	4.9830		4.0602	4.0602
H11	3.7754	2.0466	2.0466	3.2246	1.0109	3.2246	4.9830	2.5045	2.5045	4.0602		4.0602
H12	2.0466	3.7754	2.0466	3.2246	3.2246	1.0109	2.5045	4.9830	2.5045	4.0602	4.0602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.028	C1	N4	H10	116.486
C1	N6	C3	127.028	C1	N6	H12	116.486
C2	N4	H10	116.486	C2	N5	C3	127.028
C2	N5	H11	116.486	C3	N5	H11	116.486
C3	N6	H12	116.486	N4	C1	N6	112.972
N4	C1	O7	123.514	N4	C2	N5	112.972
N4	C2	O8	123.514	N5	C2	O8	123.514
N5	C3	N6	112.972	N5	C3	O9	123.514
N6	C1	O7	123.514	N6	C3	O9	123.514

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

using model chemistry: PBE1PBE/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: PBE1PBE/6-31G*

States and conformations

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