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	hartrees
Energy at 0K	-498.845205
Energy at 298.15K	-498.850900
HF Energy	-498.845205
Nuclear repulsion energy	426.248414

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3664	3348	0.00
2	A₁'	1857	1696	0.00
3	A₁'	906	828	0.00
4	A₁'	621	568	0.00
5	A₂'	1362	1244	0.00
6	A₂'	1070	977	0.00
7	A₂'	543	496	0.00
8	A₂"	627	573	45.82
9	A₂"	545	498	303.81
10	A₂"	29	26	6.75
11	E'	3662	3345	40.64
11	E'	3662	3345	40.64
12	E'	1853	1693	272.46
12	E'	1853	1693	272.50
13	E'	1418	1295	52.30
13	E'	1418	1295	52.29
14	E'	1324	1209	256.75
14	E'	1324	1209	256.76
15	E'	969	885	3.10
15	E'	969	885	3.10
16	E'	466	426	12.38
16	E'	466	426	12.38
17	E'	340	310	9.65
17	E'	340	310	9.64
18	E"	608	555	0.00
18	E"	608	555	0.00
19	E"	514	469	0.00
19	E"	514	469	0.00
20	E"	91	83	0.00
20	E"	91	83	0.00

Atom	x (Å)	y (Å)
C1	1.321	0.762
C2	-1.321	0.762
C3	0.000	-1.525
N4	0.000	1.385
N5	-1.199	-0.693
N6	1.199	-0.693
O7	2.411	1.392
O8	-2.411	1.392
O9	0.000	-2.784
H10	0.000	2.436
H11	-2.110	-1.218
H12	2.110	-1.218

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.6410	2.6410	1.4600	2.9099	1.4600	1.2594	3.7845	3.7845	2.1320	3.9610	2.1320
C2	2.6410		2.6410	1.4600	1.4600	2.9099	3.7845	1.2594	3.7845	2.1320	2.1320	3.9610
C3	2.6410	2.6410		2.9099	1.4600	1.4600	3.7845	3.7845	1.2594	3.9610	2.1320	2.1320
N4	1.4600	1.4600	2.9099		2.3990	2.3990	2.4112	2.4112	4.1693	1.0511	3.3508	3.3508
N5	2.9099	1.4600	1.4600	2.3990		2.3990	4.1693	2.4112	2.4112	3.3508	1.0511	3.3508
N6	1.4600	2.9099	1.4600	2.3990	2.3990		2.4112	4.1693	2.4112	3.3508	3.3508	1.0511
O7	1.2594	3.7845	3.7845	2.4112	4.1693	2.4112		4.8224	4.8224	2.6276	5.2204	2.6276
O8	3.7845	1.2594	3.7845	2.4112	2.4112	4.1693	4.8224		4.8224	2.6276	2.6276	5.2204
O9	3.7845	3.7845	1.2594	4.1693	2.4112	2.4112	4.8224	4.8224		5.2204	2.6276	2.6276
H10	2.1320	2.1320	3.9610	1.0511	3.3508	3.3508	2.6276	2.6276	5.2204		4.2196	4.2196
H11	3.9610	2.1320	2.1320	3.3508	1.0511	3.3508	5.2204	2.6276	2.6276	4.2196		4.2196
H12	2.1320	3.9610	2.1320	3.3508	3.3508	1.0511	2.6276	5.2204	2.6276	4.2196	4.2196

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	129.510	C1	N4	H10	115.245
C1	N6	C3	129.510	C1	N6	H12	115.245
C2	N4	H10	115.245	C2	N5	C3	129.510
C2	N5	H11	115.245	C3	N5	H11	115.245
C3	N6	H12	115.245	N4	C1	N6	110.490
N4	C1	O7	124.755	N4	C2	N5	110.490
N4	C2	O8	124.755	N5	C2	O8	124.755
N5	C3	N6	110.490	N5	C3	O9	124.755
N6	C1	O7	124.755	N6	C3	O9	124.755

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

using model chemistry: PBEPBE/STO-3G

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	0.250
2	C	0.250
3	C	0.250
4	N	-0.283
5	N	-0.283
6	N	-0.283
7	O	-0.191
8	O	-0.191
9	O	-0.191
10	H	0.224
11	H	0.224
12	H	0.224

<r²>	315.302
(<r²>)^1/2	17.757

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

using model chemistry: PBEPBE/STO-3G

States and conformations

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