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	hartrees
Energy at 0K	-503.125228
Energy at 298.15K	-503.133028
HF Energy	-503.125228
Nuclear repulsion energy	444.720325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3584	3395	0.00
2	A₁'	1868	1770	0.00
3	A₁'	1003	950	0.00
4	A₁'	677	641	0.00
5	A₂'	1434	1358	0.02
6	A₂'	1242	1176	0.00
7	A₂'	640	606	0.00
8	A₂"	910	862	454.44
9	A₂"	697	660	197.55
10	A₂"	174	165	3.97
11	E'	3580	3391	180.83
11	E'	3580	3391	180.76
12	E'	1847	1750	800.57
12	E'	1847	1750	799.03
13	E'	1464	1387	241.74
13	E'	1464	1386	239.99
14	E'	1438	1363	184.09
14	E'	1438	1362	182.84
15	E'	1053	997	4.48
15	E'	1052	997	4.48
16	E'	523	495	24.16
16	E'	523	495	24.11
17	E'	399	378	26.19
17	E'	399	377	26.13
18	E"	822	779	0.00
18	E"	822	779	0.00
19	E"	680	644	0.00
19	E"	680	644	0.00
20	E"	169	160	0.00
20	E"	168	160	0.00

Atom	x (Å)	y (Å)
C1	1.247	0.720
C2	-1.247	0.720
C3	0.000	-1.440
N4	0.000	1.340
N5	-1.160	-0.670
N6	1.160	-0.670
O7	2.306	1.331
O8	-2.306	1.331
O9	0.000	-2.662
H10	0.000	2.357
H11	-2.041	-1.178
H12	2.041	-1.178

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4935	2.4935	1.3924	2.7794	1.3924	1.2226	3.6045	3.6045	2.0575	3.7962	2.0575
C2	2.4935		2.4935	1.3924	1.3924	2.7794	3.6045	1.2226	3.6045	2.0575	2.0575	3.7962
C3	2.4935	2.4935		2.7794	1.3924	1.3924	3.6045	3.6045	1.2226	3.7962	2.0575	2.0575
N4	1.3924	1.3924	2.7794		2.3205	2.3205	2.3056	2.3056	4.0020	1.0168	3.2412	3.2412
N5	2.7794	1.3924	1.3924	2.3205		2.3205	4.0020	2.3056	2.3056	3.2412	1.0168	3.2412
N6	1.3924	2.7794	1.3924	2.3205	2.3205		2.3056	4.0020	2.3056	3.2412	3.2412	1.0168
O7	1.2226	3.6045	3.6045	2.3056	4.0020	2.3056		4.6111	4.6111	2.5233	5.0188	2.5233
O8	3.6045	1.2226	3.6045	2.3056	2.3056	4.0020	4.6111		4.6111	2.5233	2.5233	5.0188
O9	3.6045	3.6045	1.2226	4.0020	2.3056	2.3056	4.6111	4.6111		5.0188	2.5233	2.5233
H10	2.0575	2.0575	3.7962	1.0168	3.2412	3.2412	2.5233	2.5233	5.0188		4.0817	4.0817
H11	3.7962	2.0575	2.0575	3.2412	1.0168	3.2412	5.0188	2.5233	2.5233	4.0817		4.0817
H12	2.0575	3.7962	2.0575	3.2412	3.2412	1.0168	2.5233	5.0188	2.5233	4.0817	4.0817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.123	C1	N4	H10	116.438
C1	N6	C3	127.123	C1	N6	H12	116.438
C2	N4	H10	116.438	C2	N5	C3	127.123
C2	N5	H11	116.438	C3	N5	H11	116.438
C3	N6	H12	116.438	N4	C1	N6	112.877
N4	C1	O7	123.562	N4	C2	N5	112.877
N4	C2	O8	123.562	N5	C2	O8	123.562
N5	C3	N6	112.876	N5	C3	O9	123.562
N6	C1	O7	123.562	N6	C3	O9	123.562

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

using model chemistry: M06-2X/3-21G*

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	0.944
2	C	0.944
3	C	0.944
4	N	-0.848
5	N	-0.848
6	N	-0.848
7	O	-0.481
8	O	-0.481
9	O	-0.481
10	H	0.384
11	H	0.384
12	H	0.384

<r²>	295.694
(<r²>)^1/2	17.196

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

using model chemistry: M06-2X/3-21G*

States and conformations

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