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	hartrees
Energy at 0K	-506.025376
Energy at 298.15K	-506.032671
HF Energy	-506.025376
Nuclear repulsion energy	446.010875

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3579	3528	0.00
2	A₁'	1792	1767	0.00
3	A₁'	968	954	0.00
4	A₁'	645	636	0.00
5	A₂'	1347	1328	0.00
6	A₂'	1148	1132	0.00
7	A₂'	617	608	0.00
8	A₂"	732	722	57.54
9	A₂"	649	640	227.27
10	A₂"	120	118	2.71
11	E'	3576	3526	126.07
11	E'	3576	3526	126.06
12	E'	1772	1747	859.74
12	E'	1772	1747	860.10
13	E'	1412	1392	239.31
13	E'	1412	1392	239.37
14	E'	1372	1353	119.71
14	E'	1372	1353	119.80
15	E'	998	984	15.99
15	E'	998	984	16.00
16	E'	506	499	28.30
16	E'	506	499	28.27
17	E'	380	375	20.28
17	E'	380	375	20.29
18	E"	734	723	0.00
18	E"	734	723	0.00
19	E"	582	573	0.00
19	E"	582	573	0.00
20	E"	146	144	0.00
20	E"	146	144	0.00

Atom	x (Å)	y (Å)
C1	1.247	0.720
C2	-1.247	0.720
C3	0.000	-1.439
N4	0.000	1.340
N5	-1.160	-0.670
N6	1.160	-0.670
O7	2.296	1.326
O8	-2.296	1.326
O9	0.000	-2.651
H10	0.000	2.350
H11	-2.035	-1.175
H12	2.035	-1.175

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4930	2.4930	1.3923	2.7793	1.3923	1.2120	3.5941	3.5941	2.0524	3.7896	2.0524
C2	2.4930		2.4930	1.3923	1.3923	2.7793	3.5941	1.2120	3.5941	2.0524	2.0524	3.7896
C3	2.4930	2.4930		2.7793	1.3923	1.3923	3.5941	3.5941	1.2120	3.7896	2.0524	2.0524
N4	1.3923	1.3923	2.7793		2.3209	2.3209	2.2962	2.2962	3.9913	1.0102	3.2354	3.2354
N5	2.7793	1.3923	1.3923	2.3209		2.3209	3.9913	2.2962	2.2962	3.2354	1.0102	3.2354
N6	1.3923	2.7793	1.3923	2.3209	2.3209		2.2962	3.9913	2.2962	3.2354	3.2354	1.0102
O7	1.2120	3.5941	3.5941	2.2962	3.9913	2.2962		4.5923	4.5923	2.5144	5.0016	2.5144
O8	3.5941	1.2120	3.5941	2.2962	2.2962	3.9913	4.5923		4.5923	2.5144	2.5144	5.0016
O9	3.5941	3.5941	1.2120	3.9913	2.2962	2.2962	4.5923	4.5923		5.0016	2.5144	2.5144
H10	2.0524	2.0524	3.7896	1.0102	3.2354	3.2354	2.5144	2.5144	5.0016		4.0707	4.0707
H11	3.7896	2.0524	2.0524	3.2354	1.0102	3.2354	5.0016	2.5144	2.5144	4.0707		4.0707
H12	2.0524	3.7896	2.0524	3.2354	3.2354	1.0102	2.5144	5.0016	2.5144	4.0707	4.0707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.047	C1	N4	H10	116.477
C1	N6	C3	127.047	C1	N6	H12	116.477
C2	N4	H10	116.477	C2	N5	C3	127.047
C2	N5	H11	116.477	C3	N5	H11	116.476
C3	N6	H12	116.476	N4	C1	N6	112.953
N4	C1	O7	123.523	N4	C2	N5	112.953
N4	C2	O8	123.523	N5	C2	O8	123.523
N5	C3	N6	112.953	N5	C3	O9	123.524
N6	C1	O7	123.523	N6	C3	O9	123.524

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

using model chemistry: B97D3/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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Number	Element	Mulliken
1	C	0.177
2	C	0.177
3	C	0.177
4	N	-0.069
5	N	-0.069
6	N	-0.069
7	O	-0.279
8	O	-0.279
9	O	-0.279
10	H	0.170
11	H	0.170
12	H	0.170

<r²>	294.012
(<r²>)^1/2	17.147

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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