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	hartrees
Energy at 0K	-501.486977
Energy at 298.15K	-501.494688
HF Energy	-500.562256
Nuclear repulsion energy	442.155493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3597	3498	0.00
2	A₁'	1844	1793	0.00
3	A₁'	999	972	0.00
4	A₁'	662	644	0.00
5	A₂'	1451	1411	0.00
6	A₂'	1213	1179	0.00
7	A₂'	643	625	0.00
8	A₂"	852	829	448.57
9	A₂"	706	686	198.18
10	A₂"	165	160	1.72
11	E'	3595	3495	117.53
11	E'	3595	3495	117.53
12	E'	1831	1780	746.74
12	E'	1831	1780	746.74
13	E'	1462	1422	15.19
13	E'	1462	1422	15.19
14	E'	1423	1384	433.89
14	E'	1423	1384	433.89
15	E'	1029	1001	16.30
15	E'	1029	1001	16.30
16	E'	520	506	25.18
16	E'	520	506	25.18
17	E'	397	386	25.82
17	E'	397	386	25.82
18	E"	789	767	0.00
18	E"	789	767	0.00
19	E"	675	656	0.00
19	E"	675	656	0.00
20	E"	159	154	0.00
20	E"	159	154	0.00

Atom	x (Å)	y (Å)
C1	1.255	0.725
C2	-1.255	0.725
C3	0.000	-1.449
N4	0.000	1.349
N5	-1.168	-0.674
N6	1.168	-0.674
O7	2.319	1.339
O8	-2.319	1.339
O9	0.000	-2.678
H10	0.000	2.364
H11	-2.047	-1.182
H12	2.047	-1.182

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5104	2.5104	1.4017	2.7979	1.4017	1.2286	3.6268	3.6268	2.0644	3.8130	2.0644
C2	2.5104		2.5104	1.4017	1.4017	2.7979	3.6268	1.2286	3.6268	2.0644	2.0644	3.8130
C3	2.5104	2.5104		2.7979	1.4017	1.4017	3.6268	3.6268	1.2286	3.8130	2.0644	2.0644
N4	1.4017	1.4017	2.7979		2.3357	2.3357	2.3192	2.3192	4.0266	1.0151	3.2547	3.2547
N5	2.7979	1.4017	1.4017	2.3357		2.3357	4.0266	2.3192	2.3192	3.2547	1.0151	3.2547
N6	1.4017	2.7979	1.4017	2.3357	2.3357		2.3192	4.0266	2.3192	3.2547	3.2547	1.0151
O7	1.2286	3.6268	3.6268	2.3192	4.0266	2.3192		4.6384	4.6384	2.5355	5.0417	2.5355
O8	3.6268	1.2286	3.6268	2.3192	2.3192	4.0266	4.6384		4.6384	2.5355	2.5355	5.0417
O9	3.6268	3.6268	1.2286	4.0266	2.3192	2.3192	4.6384	4.6384		5.0417	2.5355	2.5355
H10	2.0644	2.0644	3.8130	1.0151	3.2547	3.2547	2.5355	2.5355	5.0417		4.0940	4.0940
H11	3.8130	2.0644	2.0644	3.2547	1.0151	3.2547	5.0417	2.5355	2.5355	4.0940		4.0940
H12	2.0644	3.8130	2.0644	3.2547	3.2547	1.0151	2.5355	5.0417	2.5355	4.0940	4.0940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.143	C1	N4	H10	116.429
C1	N6	C3	127.143	C1	N6	H12	116.429
C2	N4	H10	116.429	C2	N5	C3	127.143
C2	N5	H11	116.429	C3	N5	H11	116.429
C3	N6	H12	116.429	N4	C1	N6	112.857
N4	C1	O7	123.572	N4	C2	N5	112.857
N4	C2	O8	123.572	N5	C2	O8	123.571
N5	C3	N6	112.857	N5	C3	O9	123.571
N6	C1	O7	123.571	N6	C3	O9	123.571

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

using model chemistry: CCD/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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All results from a given calculation for C3H3N3O3 (cyanuric acid)

using model chemistry: CCD/3-21G

States and conformations

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