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	hartrees
Energy at 0K	-505.643114
Energy at 298.15K	-505.650316
HF Energy	-505.643114
Nuclear repulsion energy	443.504660

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3540	3519	0.00
2	A₁'	1810	1799	0.00
3	A₁'	960	954	0.00
4	A₁'	645	641	0.00
5	A₂'	1305	1297	0.00
6	A₂'	1181	1174	0.00
7	A₂'	605	602	0.00
8	A₂"	718	713	43.63
9	A₂"	650	647	242.01
10	A₂"	109	109	1.31
11	E'	3538	3517	136.14
11	E'	3538	3517	136.15
12	E'	1793	1783	788.08
12	E'	1793	1783	788.11
13	E'	1420	1412	290.39
13	E'	1420	1412	290.38
14	E'	1346	1339	32.64
14	E'	1346	1339	32.64
15	E'	996	991	7.82
15	E'	996	991	7.82
16	E'	497	494	23.74
16	E'	497	494	23.74
17	E'	377	375	19.38
17	E'	377	375	19.38
18	E"	724	720	0.00
18	E"	724	720	0.00
19	E"	580	576	0.00
19	E"	580	576	0.00
20	E"	141	140	0.00
20	E"	141	140	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	1.345
N5	-1.165	-0.672
N6	1.165	-0.672
O7	2.310	1.334
O8	-2.310	1.334
O9	0.000	-2.667
H10	0.000	2.367
H11	-2.050	-1.184
H12	2.050	-1.184

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5055	2.5055	1.3985	2.7914	1.3985	1.2208	3.6147	3.6147	2.0670	3.8139	2.0670
C2	2.5055		2.5055	1.3985	1.3985	2.7914	3.6147	1.2208	3.6147	2.0670	2.0670	3.8139
C3	2.5055	2.5055		2.7914	1.3985	1.3985	3.6147	3.6147	1.2208	3.8139	2.0670	2.0670
N4	1.3985	1.3985	2.7914		2.3294	2.3294	2.3100	2.3100	4.0122	1.0225	3.2553	3.2553
N5	2.7914	1.3985	1.3985	2.3294		2.3294	4.0122	2.3100	2.3100	3.2553	1.0225	3.2553
N6	1.3985	2.7914	1.3985	2.3294	2.3294		2.3100	4.0122	2.3100	3.2553	3.2553	1.0225
O7	1.2208	3.6147	3.6147	2.3100	4.0122	2.3100		4.6200	4.6200	2.5307	5.0347	2.5307
O8	3.6147	1.2208	3.6147	2.3100	2.3100	4.0122	4.6200		4.6200	2.5307	2.5307	5.0347
O9	3.6147	3.6147	1.2208	4.0122	2.3100	2.3100	4.6200	4.6200		5.0347	2.5307	2.5307
H10	2.0670	2.0670	3.8139	1.0225	3.2553	3.2553	2.5307	2.5307	5.0347		4.1004	4.1004
H11	3.8139	2.0670	2.0670	3.2553	1.0225	3.2553	5.0347	2.5307	2.5307	4.1004		4.1004
H12	2.0670	3.8139	2.0670	3.2553	3.2553	1.0225	2.5307	5.0347	2.5307	4.1004	4.1004

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.220	C1	N4	H10	116.390
C1	N6	C3	127.220	C1	N6	H12	116.390
C2	N4	H10	116.390	C2	N5	C3	127.220
C2	N5	H11	116.390	C3	N5	H11	116.390
C3	N6	H12	116.390	N4	C1	N6	112.780
N4	C1	O7	123.610	N4	C2	N5	112.780
N4	C2	O8	123.610	N5	C2	O8	123.610
N5	C3	N6	112.780	N5	C3	O9	123.610
N6	C1	O7	123.610	N6	C3	O9	123.610

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVDZ

States and conformations

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