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	hartrees
Energy at 0K	-506.014910
Energy at 298.15K	-506.022436
HF Energy	-505.407888
Nuclear repulsion energy	448.553743

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3645	3484	0.01
2	A₁'	1838	1757	0.00
3	A₁'	996	952	0.00
4	A₁'	667	638	0.00
5	A₂'	1384	1323	0.00
6	A₂'	1229	1175	0.00
7	A₂'	634	606	0.00
8	A₂"	769	735	81.48
9	A₂"	670	640	236.85
10	A₂"	132	126	2.64
11	E'	3643	3482	159.30
11	E'	3643	3482	159.29
12	E'	1823	1743	930.31
12	E'	1823	1743	930.39
13	E'	1471	1406	314.98
13	E'	1471	1406	314.92
14	E'	1411	1348	65.02
14	E'	1411	1348	65.07
15	E'	1035	989	16.80
15	E'	1035	989	16.80
16	E'	520	497	26.77
16	E'	520	497	26.77
17	E'	393	376	24.45
17	E'	393	376	24.46
18	E"	765	731	0.00
18	E"	765	731	0.00
19	E"	606	579	0.00
19	E"	606	579	0.00
20	E"	155	148	0.00
20	E"	155	148	0.00

Atom	x (Å)	y (Å)
C1	1.237	0.714
C2	-1.237	0.714
C3	0.000	-1.429
N4	0.000	1.334
N5	-1.155	-0.667
N6	1.155	-0.667
O7	2.282	1.318
O8	-2.282	1.318
O9	0.000	-2.635
H10	0.000	2.341
H11	-2.027	-1.170
H12	2.027	-1.170

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4746	2.4746	1.3838	2.7628	1.3838	1.2064	3.5707	3.5707	2.0437	3.7697	2.0437
C2	2.4746		2.4746	1.3838	1.3838	2.7628	3.5707	1.2064	3.5707	2.0437	2.0437	3.7697
C3	2.4746	2.4746		2.7628	1.3838	1.3838	3.5707	3.5707	1.2064	3.7697	2.0437	2.0437
N4	1.3838	1.3838	2.7628		2.3106	2.3106	2.2822	2.2822	3.9692	1.0069	3.2222	3.2222
N5	2.7628	1.3838	1.3838	2.3106		2.3106	3.9692	2.2822	2.2822	3.2222	1.0069	3.2222
N6	1.3838	2.7628	1.3838	2.3106	2.3106		2.2822	3.9692	2.2822	3.2222	3.2222	1.0069
O7	1.2064	3.5707	3.5707	2.2822	3.9692	2.2822		4.5642	4.5642	2.5011	4.9761	2.5011
O8	3.5707	1.2064	3.5707	2.2822	2.2822	3.9692	4.5642		4.5642	2.5011	2.5011	4.9761
O9	3.5707	3.5707	1.2064	3.9692	2.2822	2.2822	4.5642	4.5642		4.9761	2.5011	2.5011
H10	2.0437	2.0437	3.7697	1.0069	3.2222	3.2222	2.5011	2.5011	4.9761		4.0546	4.0546
H11	3.7697	2.0437	2.0437	3.2222	1.0069	3.2222	4.9761	2.5011	2.5011	4.0546		4.0546
H12	2.0437	3.7697	2.0437	3.2222	3.2222	1.0069	2.5011	4.9761	2.5011	4.0546	4.0546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.794	C1	N4	H10	116.603
C1	N6	C3	126.794	C1	N6	H12	116.603
C2	N4	H10	116.603	C2	N5	C3	126.794
C2	N5	H11	116.603	C3	N5	H11	116.603
C3	N6	H12	116.603	N4	C1	N6	113.206
N4	C1	O7	123.397	N4	C2	N5	113.206
N4	C2	O8	123.397	N5	C2	O8	123.397
N5	C3	N6	113.206	N5	C3	O9	123.397
N6	C1	O7	123.397	N6	C3	O9	123.397

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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: B2PLYP=FULL/cc-pVTZ

States and conformations

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