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	hartrees
Energy at 0K	-505.687685
Energy at 298.15K	-505.694985
HF Energy	-505.687685
Nuclear repulsion energy	443.590953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3541	3519	0.00
2	A₁'	1772	1761	0.00
3	A₁'	960	954	0.00
4	A₁'	644	640	0.00
5	A₂'	1313	1305	0.00
6	A₂'	1181	1173	0.00
7	A₂'	599	596	0.00
8	A₂"	718	714	59.60
9	A₂"	656	652	225.37
10	A₂"	129	129	3.55
11	E'	3538	3517	140.18
11	E'	3538	3517	140.18
12	E'	1752	1742	921.46
12	E'	1752	1742	921.51
13	E'	1413	1404	274.31
13	E'	1413	1404	274.30
14	E'	1345	1337	51.02
14	E'	1345	1337	51.01
15	E'	992	986	12.17
15	E'	992	986	12.18
16	E'	498	495	25.37
16	E'	498	495	25.37
17	E'	373	371	21.89
17	E'	373	371	21.89
18	E"	722	718	0.00
18	E"	722	718	0.00
19	E"	594	590	0.00
19	E"	594	590	0.00
20	E"	153	152	0.00
20	E"	153	152	0.00

Atom	x (Å)	y (Å)
C1	1.250	0.721
C2	-1.250	0.721
C3	0.000	-1.443
N4	0.000	1.346
N5	-1.166	-0.673
N6	1.166	-0.673
O7	2.309	1.333
O8	-2.309	1.333
O9	0.000	-2.667
H10	0.000	2.366
H11	-2.049	-1.183
H12	2.049	-1.183

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4992	2.4992	1.3970	2.7890	1.3970	1.2239	3.6113	3.6113	2.0656	3.8091	2.0656
C2	2.4992		2.4992	1.3970	1.3970	2.7890	3.6113	1.2239	3.6113	2.0656	2.0656	3.8091
C3	2.4992	2.4992		2.7890	1.3970	1.3970	3.6113	3.6113	1.2239	3.8091	2.0656	2.0656
N4	1.3970	1.3970	2.7890		2.3316	2.3316	2.3095	2.3095	4.0129	1.0201	3.2552	3.2552
N5	2.7890	1.3970	1.3970	2.3316		2.3316	4.0129	2.3095	2.3095	3.2552	1.0201	3.2552
N6	1.3970	2.7890	1.3970	2.3316	2.3316		2.3095	4.0129	2.3095	3.2552	3.2552	1.0201
O7	1.2239	3.6113	3.6113	2.3095	4.0129	2.3095		4.6190	4.6190	2.5299	5.0330	2.5299
O8	3.6113	1.2239	3.6113	2.3095	2.3095	4.0129	4.6190		4.6190	2.5299	2.5299	5.0330
O9	3.6113	3.6113	1.2239	4.0129	2.3095	2.3095	4.6190	4.6190		5.0330	2.5299	2.5299
H10	2.0656	2.0656	3.8091	1.0201	3.2552	3.2552	2.5299	2.5299	5.0330		4.0984	4.0984
H11	3.8091	2.0656	2.0656	3.2552	1.0201	3.2552	5.0330	2.5299	2.5299	4.0984		4.0984
H12	2.0656	3.8091	2.0656	3.2552	3.2552	1.0201	2.5299	5.0330	2.5299	4.0984	4.0984

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.878	C1	N4	H10	116.561
C1	N6	C3	126.878	C1	N6	H12	116.561
C2	N4	H10	116.561	C2	N5	C3	126.878
C2	N5	H11	116.561	C3	N5	H11	116.561
C3	N6	H12	116.561	N4	C1	N6	113.122
N4	C1	O7	123.439	N4	C2	N5	113.122
N4	C2	O8	123.439	N5	C2	O8	123.439
N5	C3	N6	113.122	N5	C3	O9	123.439
N6	C1	O7	123.439	N6	C3	O9	123.439

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

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

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