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	hartrees
Energy at 0K	-505.815939
Energy at 298.15K	-505.823196
HF Energy	-505.815939
Nuclear repulsion energy	445.345918

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3549	3506	0.00
2	A₁'	1781	1760	0.00
3	A₁'	963	951	0.00
4	A₁'	646	638	0.00
5	A₂'	1322	1306	0.00
6	A₂'	1167	1153	0.00
7	A₂'	607	599	0.00
8	A₂"	727	718	56.47
9	A₂"	647	639	226.39
10	A₂"	124	123	3.09
11	E'	3546	3504	140.49
11	E'	3546	3504	140.50
12	E'	1759	1738	874.21
12	E'	1759	1738	874.09
13	E'	1410	1393	287.46
13	E'	1410	1393	287.43
14	E'	1356	1340	56.16
14	E'	1356	1340	56.19
15	E'	995	983	14.01
15	E'	995	983	14.00
16	E'	500	494	26.14
16	E'	500	494	26.14
17	E'	377	372	21.08
17	E'	377	372	21.08
18	E"	729	720	0.00
18	E"	729	720	0.00
19	E"	581	574	0.00
19	E"	581	574	0.00
20	E"	149	147	0.00
20	E"	149	147	0.00

Atom	x (Å)	y (Å)
C1	1.247	0.720
C2	-1.247	0.720
C3	0.000	-1.439
N4	0.000	1.341
N5	-1.162	-0.671
N6	1.162	-0.671
O7	2.300	1.328
O8	-2.300	1.328
O9	0.000	-2.655
H10	0.000	2.357
H11	-2.042	-1.179
H12	2.042	-1.179

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4930	2.4930	1.3929	2.7807	1.3929	1.2161	3.5980	3.5980	2.0581	3.7967	2.0581
C2	2.4930		2.4930	1.3929	1.3929	2.7807	3.5980	1.2161	3.5980	2.0581	2.0581	3.7967
C3	2.4930	2.4930		2.7807	1.3929	1.3929	3.5980	3.5980	1.2161	3.7967	2.0581	2.0581
N4	1.3929	1.3929	2.7807		2.3232	2.3232	2.2997	2.2997	3.9968	1.0160	3.2432	3.2432
N5	2.7807	1.3929	1.3929	2.3232		2.3232	3.9968	2.2997	2.2997	3.2432	1.0160	3.2432
N6	1.3929	2.7807	1.3929	2.3232	2.3232		2.2997	3.9968	2.2997	3.2432	3.2432	1.0160
O7	1.2161	3.5980	3.5980	2.2997	3.9968	2.2997		4.5994	4.5994	2.5197	5.0128	2.5197
O8	3.5980	1.2161	3.5980	2.2997	2.2997	3.9968	4.5994		4.5994	2.5197	2.5197	5.0128
O9	3.5980	3.5980	1.2161	3.9968	2.2997	2.2997	4.5994	4.5994		5.0128	2.5197	2.5197
H10	2.0581	2.0581	3.7967	1.0160	3.2432	3.2432	2.5197	2.5197	5.0128		4.0830	4.0830
H11	3.7967	2.0581	2.0581	3.2432	1.0160	3.2432	5.0128	2.5197	2.5197	4.0830		4.0830
H12	2.0581	3.7967	2.0581	3.2432	3.2432	1.0160	2.5197	5.0128	2.5197	4.0830	4.0830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.988	C1	N4	H10	116.506
C1	N6	C3	126.988	C1	N6	H12	116.506
C2	N4	H10	116.506	C2	N5	C3	126.988
C2	N5	H11	116.506	C3	N5	H11	116.506
C3	N6	H12	116.506	N4	C1	N6	113.012
N4	C1	O7	123.494	N4	C2	N5	113.012
N4	C2	O8	123.494	N5	C2	O8	123.494
N5	C3	N6	113.012	N5	C3	O9	123.494
N6	C1	O7	123.494	N6	C3	O9	123.494

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

using model chemistry: PBEPBE/Def2TZVPP

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	0.184
2	C	0.184
3	C	0.184
4	N	-0.121
5	N	-0.121
6	N	-0.121
7	O	-0.269
8	O	-0.269
9	O	-0.269
10	H	0.206
11	H	0.206
12	H	0.206

<r²>	295.129
(<r²>)^1/2	17.179

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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