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	hartrees
Energy at 0K	-505.827956
Energy at 298.15K	-505.835114
HF Energy	-505.827956
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3572	3502	0.00
2	A₁'	1825	1789	0.00
3	A₁'	967	949	0.00
4	A₁'	648	635	0.00
5	A₂'	1353	1326	0.00
6	A₂'	1159	1136	0.00
7	A₂'	610	598	0.00
8	A₂"	705	691	56.24
9	A₂"	652	639	321.29
10	A₂"	113	111	0.52
11	E'	3570	3500	123.14
11	E'	3570	3500	123.14
12	E'	1807	1771	790.97
12	E'	1807	1771	791.23
13	E'	1423	1395	243.58
13	E'	1423	1395	243.40
14	E'	1380	1353	114.84
14	E'	1380	1353	114.84
15	E'	1004	984	10.13
15	E'	1004	984	10.15
16	E'	504	494	25.73
16	E'	504	494	25.73
17	E'	377	370	20.22
17	E'	377	370	20.24
18	E"	717	703	0.00
18	E"	717	703	0.00
19	E"	576	564	0.00
19	E"	576	564	0.00
20	E"	142	139	0.00
20	E"	142	139	0.00

Atom	x (Å)	y (Å)
C1	1.253	0.723
C2	-1.253	0.723
C3	0.000	-1.447
N4	0.000	1.343
N5	-1.163	-0.672
N6	1.163	-0.672
O7	2.308	1.332
O8	-2.308	1.332
O9	0.000	-2.665
H10	0.000	2.358
H11	-2.042	-1.179
H12	2.042	-1.179

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5055	2.5055	1.3977	2.7896	1.3977	1.2183	3.6124	3.6124	2.0594	3.8044	2.0594
C2	2.5055		2.5055	1.3977	1.3977	2.7896	3.6124	1.2183	3.6124	2.0594	2.0594	3.8044
C3	2.5055	2.5055		2.7896	1.3977	1.3977	3.6124	3.6124	1.2183	3.8044	2.0594	2.0594
N4	1.3977	1.3977	2.7896		2.3263	2.3263	2.3079	2.3079	4.0080	1.0147	3.2450	3.2450
N5	2.7896	1.3977	1.3977	2.3263		2.3263	4.0080	2.3079	2.3079	3.2450	1.0147	3.2450
N6	1.3977	2.7896	1.3977	2.3263	2.3263		2.3079	4.0080	2.3079	3.2450	3.2450	1.0147
O7	1.2183	3.6124	3.6124	2.3079	4.0080	2.3079		4.6158	4.6158	2.5254	5.0227	2.5254
O8	3.6124	1.2183	3.6124	2.3079	2.3079	4.0080	4.6158		4.6158	2.5254	2.5254	5.0227
O9	3.6124	3.6124	1.2183	4.0080	2.3079	2.3079	4.6158	4.6158		5.0227	2.5254	2.5254
H10	2.0594	2.0594	3.8044	1.0147	3.2450	3.2450	2.5254	2.5254	5.0227		4.0839	4.0839
H11	3.8044	2.0594	2.0594	3.2450	1.0147	3.2450	5.0227	2.5254	2.5254	4.0839		4.0839
H12	2.0594	3.8044	2.0594	3.2450	3.2450	1.0147	2.5254	5.0227	2.5254	4.0839	4.0839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.356	C1	N4	H10	116.322
C1	N6	C3	127.356	C1	N6	H12	116.322
C2	N4	H10	116.322	C2	N5	C3	127.356
C2	N5	H11	116.322	C3	N5	H11	116.322
C3	N6	H12	116.322	N4	C1	N6	112.644
N4	C1	O7	123.678	N4	C2	N5	112.644
N4	C2	O8	123.678	N5	C2	O8	123.678
N5	C3	N6	112.644	N5	C3	O9	123.678
N6	C1	O7	123.678	N6	C3	O9	123.678

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

using model chemistry: B97D3/6-31G*

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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Number	Element	Mulliken
1	C	0.763
2	C	0.763
3	C	0.763
4	N	-0.671
5	N	-0.671
6	N	-0.671
7	O	-0.462
8	O	-0.462
9	O	-0.462
10	H	0.371
11	H	0.371
12	H	0.371

<r²>	295.808
(<r²>)^1/2	17.199

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

using model chemistry: B97D3/6-31G*

States and conformations

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