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	hartrees
Energy at 0K	-505.861347
Energy at 298.15K	-505.868472
HF Energy	-505.861347
Nuclear repulsion energy	444.090558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3587	3525	0.00
2	A₁'	1795	1764	0.00
3	A₁'	964	947	0.00
4	A₁'	645	634	0.00
5	A₂'	1348	1325	0.00
6	A₂'	1159	1139	0.00
7	A₂'	610	600	0.00
8	A₂"	687	676	14.99
9	A₂"	627	617	321.26
10	A₂"	106	105	0.99
11	E'	3584	3523	142.07
11	E'	3584	3523	142.07
12	E'	1773	1743	975.92
12	E'	1773	1743	976.40
13	E'	1416	1392	247.69
13	E'	1416	1392	247.37
14	E'	1370	1347	142.67
14	E'	1370	1347	142.64
15	E'	1000	983	16.30
15	E'	1000	983	16.33
16	E'	505	496	27.21
16	E'	505	496	27.23
17	E'	376	370	21.32
17	E'	376	370	21.33
18	E"	713	701	0.00
18	E"	713	701	0.00
19	E"	558	549	0.00
19	E"	558	549	0.00
20	E"	140	138	0.00
20	E"	140	138	0.00

Atom	x (Å)	y (Å)
C1	1.250	0.722
C2	-1.250	0.722
C3	0.000	-1.443
N4	0.000	1.345
N5	-1.165	-0.672
N6	1.165	-0.672
O7	2.307	1.332
O8	-2.307	1.332
O9	0.000	-2.664
H10	0.000	2.359
H11	-2.043	-1.180
H12	2.043	-1.180

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5001	2.5001	1.3968	2.7884	1.3968	1.2205	3.6091	3.6091	2.0600	3.8025	2.0600
C2	2.5001		2.5001	1.3968	1.3968	2.7884	3.6091	1.2205	3.6091	2.0600	2.0600	3.8025
C3	2.5001	2.5001		2.7884	1.3968	1.3968	3.6091	3.6091	1.2205	3.8025	2.0600	2.0600
N4	1.3968	1.3968	2.7884		2.3296	2.3296	2.3071	2.3071	4.0089	1.0141	3.2476	3.2476
N5	2.7884	1.3968	1.3968	2.3296		2.3296	4.0089	2.3071	2.3071	3.2476	1.0141	3.2476
N6	1.3968	2.7884	1.3968	2.3296	2.3296		2.3071	4.0089	2.3071	3.2476	3.2476	1.0141
O7	1.2205	3.6091	3.6091	2.3071	4.0089	2.3071		4.6141	4.6141	2.5253	5.0230	2.5253
O8	3.6091	1.2205	3.6091	2.3071	2.3071	4.0089	4.6141		4.6141	2.5253	2.5253	5.0230
O9	3.6091	3.6091	1.2205	4.0089	2.3071	2.3071	4.6141	4.6141		5.0230	2.5253	2.5253
H10	2.0600	2.0600	3.8025	1.0141	3.2476	3.2476	2.5253	2.5253	5.0230		4.0860	4.0860
H11	3.8025	2.0600	2.0600	3.2476	1.0141	3.2476	5.0230	2.5253	2.5253	4.0860		4.0860
H12	2.0600	3.8025	2.0600	3.2476	3.2476	1.0141	2.5253	5.0230	2.5253	4.0860	4.0860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.000	C1	N4	H10	116.500
C1	N6	C3	127.000	C1	N6	H12	116.500
C2	N4	H10	116.500	C2	N5	C3	127.000
C2	N5	H11	116.500	C3	N5	H11	116.500
C3	N6	H12	116.500	N4	C1	N6	113.000
N4	C1	O7	123.500	N4	C2	N5	113.000
N4	C2	O8	123.500	N5	C2	O8	123.500
N5	C3	N6	113.000	N5	C3	O9	123.500
N6	C1	O7	123.500	N6	C3	O9	123.500

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

using model chemistry: B97D3/6-31+G**

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	0.663
2	C	0.663
3	C	0.663
4	N	-0.563
5	N	-0.563
6	N	-0.563
7	O	-0.454
8	O	-0.454
9	O	-0.454
10	H	0.354
11	H	0.354
12	H	0.354

<r²>	297.077
(<r²>)^1/2	17.236

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

using model chemistry: B97D3/6-31+G**

States and conformations

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