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	hartrees
Energy at 0K	-506.009356
Energy at 298.15K	-506.016820
HF Energy	-506.009356
Nuclear repulsion energy	448.137467

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3676	3486	0.00
2	A₁'	1912	1813	0.00
3	A₁'	1003	951	0.00
4	A₁'	682	646	0.00
5	A₂'	1395	1323	0.00
6	A₂'	1258	1193	0.00
7	A₂'	632	599	0.00
8	A₂"	754	715	127.27
9	A₂"	675	640	303.21
10	A₂"	131	124	0.91
11	E'	3673	3483	162.13
11	E'	3673	3483	162.11
12	E'	1892	1794	925.29
12	E'	1892	1794	925.22
13	E'	1502	1424	341.99
13	E'	1502	1424	342.00
14	E'	1428	1355	55.47
14	E'	1428	1355	55.49
15	E'	1050	996	8.78
15	E'	1050	996	8.78
16	E'	522	495	24.32
16	E'	522	495	24.32
17	E'	393	373	25.71
17	E'	393	373	25.71
18	E"	756	717	0.00
18	E"	756	717	0.00
19	E"	605	574	0.00
19	E"	605	574	0.00
20	E"	154	146	0.00
20	E"	154	146	0.00

Atom	x (Å)	y (Å)
C1	1.239	0.716
C2	-1.239	0.716
C3	0.000	-1.431
N4	0.000	1.333
N5	-1.155	-0.667
N6	1.155	-0.667
O7	2.285	1.319
O8	-2.285	1.319
O9	0.000	-2.638
H10	0.000	2.343
H11	-2.029	-1.172
H12	2.029	-1.172

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4789	2.4789	1.3849	2.7646	1.3849	1.2072	3.5757	3.5757	2.0460	3.7746	2.0460
C2	2.4789		2.4789	1.3849	1.3849	2.7646	3.5757	1.2072	3.5757	2.0460	2.0460	3.7746
C3	2.4789	2.4789		2.7646	1.3849	1.3849	3.5757	3.5757	1.2072	3.7746	2.0460	2.0460
N4	1.3849	1.3849	2.7646		2.3095	2.3095	2.2850	2.2850	3.9718	1.0100	3.2240	3.2240
N5	2.7646	1.3849	1.3849	2.3095		2.3095	3.9718	2.2850	2.2850	3.2240	1.0100	3.2240
N6	1.3849	2.7646	1.3849	2.3095	2.3095		2.2850	3.9718	2.2850	3.2240	3.2240	1.0100
O7	1.2072	3.5757	3.5757	2.2850	3.9718	2.2850		4.5698	4.5698	2.5040	4.9818	2.5040
O8	3.5757	1.2072	3.5757	2.2850	2.2850	3.9718	4.5698		4.5698	2.5040	2.5040	4.9818
O9	3.5757	3.5757	1.2072	3.9718	2.2850	2.2850	4.5698	4.5698		4.9818	2.5040	2.5040
H10	2.0460	2.0460	3.7746	1.0100	3.2240	3.2240	2.5040	2.5040	4.9818		4.0589	4.0589
H11	3.7746	2.0460	2.0460	3.2240	1.0100	3.2240	4.9818	2.5040	2.5040	4.0589		4.0589
H12	2.0460	3.7746	2.0460	3.2240	3.2240	1.0100	2.5040	4.9818	2.5040	4.0589	4.0589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.011	C1	N4	H10	116.494
C1	N6	C3	127.011	C1	N6	H12	116.494
C2	N4	H10	116.494	C2	N5	C3	127.011
C2	N5	H11	116.494	C3	N5	H11	116.494
C3	N6	H12	116.494	N4	C1	N6	112.989
N4	C1	O7	123.506	N4	C2	N5	112.989
N4	C2	O8	123.506	N5	C2	O8	123.506
N5	C3	N6	112.989	N5	C3	O9	123.506
N6	C1	O7	123.506	N6	C3	O9	123.506

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

using model chemistry: mPW1PW91/6-31G*

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: mPW1PW91/6-31G*

States and conformations

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