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	hartrees
Energy at 0K	-506.056980
Energy at 298.15K	-506.064472
HF Energy	-506.056980
Nuclear repulsion energy	448.318477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3661	3508	0.00
2	A₁'	1900	1821	0.00
3	A₁'	1000	958	0.00
4	A₁'	678	650	0.00
5	A₂'	1374	1317	0.00
6	A₂'	1264	1211	0.00
7	A₂'	636	610	0.00
8	A₂"	770	738	89.77
9	A₂"	669	641	249.63
10	A₂"	121	116	1.67
11	E'	3658	3506	170.32
11	E'	3658	3506	170.30
12	E'	1881	1803	952.63
12	E'	1881	1803	952.54
13	E'	1503	1441	341.36
13	E'	1503	1441	341.37
14	E'	1410	1351	38.74
14	E'	1410	1351	38.75
15	E'	1046	1002	8.63
15	E'	1046	1002	8.62
16	E'	520	498	24.33
16	E'	520	498	24.33
17	E'	397	380	24.71
17	E'	397	380	24.71
18	E"	767	735	0.00
18	E"	767	735	0.00
19	E"	603	577	0.00
19	E"	603	577	0.00
20	E"	147	141	0.00
20	E"	147	141	0.00

Atom	x (Å)	y (Å)
C1	1.238	0.715
C2	-1.238	0.715
C3	0.000	-1.430
N4	0.000	1.334
N5	-1.156	-0.667
N6	1.156	-0.667
O7	2.283	1.318
O8	-2.283	1.318
O9	0.000	-2.636
H10	0.000	2.347
H11	-2.033	-1.174
H12	2.033	-1.174

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4764	2.4764	1.3846	2.7642	1.3846	1.2060	3.5721	3.5721	2.0489	3.7771	2.0489
C2	2.4764		2.4764	1.3846	1.3846	2.7642	3.5721	1.2060	3.5721	2.0489	2.0489	3.7771
C3	2.4764	2.4764		2.7642	1.3846	1.3846	3.5721	3.5721	1.2060	3.7771	2.0489	2.0489
N4	1.3846	1.3846	2.7642		2.3113	2.3113	2.2827	2.2827	3.9702	1.0129	3.2285	3.2285
N5	2.7642	1.3846	1.3846	2.3113		2.3113	3.9702	2.2827	2.2827	3.2285	1.0129	3.2285
N6	1.3846	2.7642	1.3846	2.3113	2.3113		2.2827	3.9702	2.2827	3.2285	3.2285	1.0129
O7	1.2060	3.5721	3.5721	2.2827	3.9702	2.2827		4.5652	4.5652	2.5040	4.9831	2.5040
O8	3.5721	1.2060	3.5721	2.2827	2.2827	3.9702	4.5652		4.5652	2.5040	2.5040	4.9831
O9	3.5721	3.5721	1.2060	3.9702	2.2827	2.2827	4.5652	4.5652		4.9831	2.5040	2.5040
H10	2.0489	2.0489	3.7771	1.0129	3.2285	3.2285	2.5040	2.5040	4.9831		4.0658	4.0658
H11	3.7771	2.0489	2.0489	3.2285	1.0129	3.2285	4.9831	2.5040	2.5040	4.0658		4.0658
H12	2.0489	3.7771	2.0489	3.2285	3.2285	1.0129	2.5040	4.9831	2.5040	4.0658	4.0658

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.835	C1	N4	H10	116.583
C1	N6	C3	126.835	C1	N6	H12	116.582
C2	N4	H10	116.583	C2	N5	C3	126.835
C2	N5	H11	116.582	C3	N5	H11	116.583
C3	N6	H12	116.583	N4	C1	N6	113.165
N4	C1	O7	123.417	N4	C2	N5	113.165
N4	C2	O8	123.417	N5	C2	O8	123.417
N5	C3	N6	113.165	N5	C3	O9	123.417
N6	C1	O7	123.417	N6	C3	O9	123.417

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

using model chemistry: mPW1PW91/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: mPW1PW91/cc-pVDZ

States and conformations

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