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	hartrees
Energy at 0K	-506.002354
Energy at 298.15K	-506.009817
HF Energy	-506.002354
Nuclear repulsion energy	447.796275

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3684	3509	0.00
2	A₁'	1895	1805	0.00
3	A₁'	998	951	0.00
4	A₁'	681	648	0.00
5	A₂'	1392	1326	0.00
6	A₂'	1261	1201	0.00
7	A₂'	638	607	0.00
8	A₂"	731	696	66.56
9	A₂"	649	619	320.95
10	A₂"	123	117	1.24
11	E'	3681	3506	175.19
11	E'	3681	3506	175.04
12	E'	1868	1780	1151.50
12	E'	1868	1780	1152.28
13	E'	1502	1431	378.38
13	E'	1502	1431	378.35
14	E'	1422	1354	70.52
14	E'	1422	1354	70.82
15	E'	1048	999	15.70
15	E'	1048	999	15.74
16	E'	524	499	25.56
16	E'	523	499	25.61
17	E'	395	376	27.88
17	E'	395	376	27.90
18	E"	751	716	0.00
18	E"	751	716	0.00
19	E"	587	560	0.00
19	E"	587	560	0.00
20	E"	152	145	0.00
20	E"	152	145	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	1.338
N5	-1.159	-0.669
N6	1.159	-0.669
O7	2.284	1.319
O8	-2.284	1.319
O9	0.000	-2.637
H10	0.000	2.349
H11	-2.034	-1.174
H12	2.034	-1.174

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4745	2.4745	1.3854	2.7664	1.3854	1.2085	3.5725	3.5725	2.0498	3.7773	2.0498
C2	2.4745		2.4745	1.3854	1.3854	2.7664	3.5725	1.2085	3.5725	2.0498	2.0498	3.7773
C3	2.4745	2.4745		2.7664	1.3854	1.3854	3.5725	3.5725	1.2085	3.7773	2.0498	2.0498
N4	1.3854	1.3854	2.7664		2.3170	2.3170	2.2839	2.2839	3.9749	1.0109	3.2323	3.2323
N5	2.7664	1.3854	1.3854	2.3170		2.3170	3.9749	2.2839	2.2839	3.2323	1.0109	3.2323
N6	1.3854	2.7664	1.3854	2.3170	2.3170		2.2839	3.9749	2.2839	3.2323	3.2323	1.0109
O7	1.2085	3.5725	3.5725	2.2839	3.9749	2.2839		4.5676	4.5676	2.5054	4.9858	2.5054
O8	3.5725	1.2085	3.5725	2.2839	2.2839	3.9749	4.5676		4.5676	2.5054	2.5054	4.9858
O9	3.5725	3.5725	1.2085	3.9749	2.2839	2.2839	4.5676	4.5676		4.9858	2.5054	2.5054
H10	2.0498	2.0498	3.7773	1.0109	3.2323	3.2323	2.5054	2.5054	4.9858		4.0680	4.0680
H11	3.7773	2.0498	2.0498	3.2323	1.0109	3.2323	4.9858	2.5054	2.5054	4.0680		4.0680
H12	2.0498	3.7773	2.0498	3.2323	3.2323	1.0109	2.5054	4.9858	2.5054	4.0680	4.0680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.514	C1	N4	H10	116.743
C1	N6	C3	126.513	C1	N6	H12	116.743
C2	N4	H10	116.743	C2	N5	C3	126.513
C2	N5	H11	116.743	C3	N5	H11	116.743
C3	N6	H12	116.743	N4	C1	N6	113.486
N4	C1	O7	123.257	N4	C2	N5	113.486
N4	C2	O8	123.257	N5	C2	O8	123.257
N5	C3	N6	113.487	N5	C3	O9	123.257
N6	C1	O7	123.257	N6	C3	O9	123.257

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

using model chemistry: wB97X-D/cc-pVDZ

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	0.726
2	C	0.726
3	C	0.726
4	N	-0.610
5	N	-0.610
6	N	-0.610
7	O	-0.491
8	O	-0.491
9	O	-0.491
10	H	0.375
11	H	0.375
12	H	0.375

<r²>	292.592
(<r²>)^1/2	17.105

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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