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	hartrees
Energy at 0K	-506.149549
Energy at 298.15K	-506.157080
HF Energy	-506.149549
Nuclear repulsion energy	449.173907

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3672	3513	0.00
2	A₁'	1895	1813	0.00
3	A₁'	1002	959	0.00
4	A₁'	678	649	0.00
5	A₂'	1394	1333	0.00
6	A₂'	1241	1188	0.00
7	A₂'	639	611	0.00
8	A₂"	781	747	110.58
9	A₂"	670	641	254.65
10	A₂"	133	127	2.22
11	E'	3669	3510	163.50
11	E'	3669	3510	163.51
12	E'	1875	1794	999.95
12	E'	1875	1794	999.85
13	E'	1492	1428	331.28
13	E'	1492	1428	331.28
14	E'	1421	1360	78.84
14	E'	1421	1360	78.86
15	E'	1045	1000	11.39
15	E'	1045	1000	11.39
16	E'	522	500	25.67
16	E'	522	500	25.68
17	E'	398	381	25.58
17	E'	398	381	25.58
18	E"	768	735	0.00
18	E"	768	735	0.00
19	E"	601	575	0.00
19	E"	601	575	0.00
20	E"	149	142	0.00
20	E"	149	142	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	1.332
N5	-1.154	-0.666
N6	1.154	-0.666
O7	2.278	1.315
O8	-2.278	1.315
O9	0.000	-2.630
H10	0.000	2.340
H11	-2.027	-1.170
H12	2.027	-1.170

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4763	2.4763	1.3836	2.7620	1.3836	1.2008	3.5671	3.5671	2.0433	3.7700	2.0433
C2	2.4763		2.4763	1.3836	1.3836	2.7620	3.5671	1.2008	3.5671	2.0433	2.0433	3.7700
C3	2.4763	2.4763		2.7620	1.3836	1.3836	3.5671	3.5671	1.2008	3.7700	2.0433	2.0433
N4	1.3836	1.3836	2.7620		2.3075	2.3075	2.2781	2.2781	3.9627	1.0080	3.2202	3.2202
N5	2.7620	1.3836	1.3836	2.3075		2.3075	3.9627	2.2781	2.2781	3.2202	1.0080	3.2202
N6	1.3836	2.7620	1.3836	2.3075	2.3075		2.2781	3.9627	2.2781	3.2202	3.2202	1.0080
O7	1.2008	3.5671	3.5671	2.2781	3.9627	2.2781		4.5561	4.5561	2.4980	4.9707	2.4980
O8	3.5671	1.2008	3.5671	2.2781	2.2781	3.9627	4.5561		4.5561	2.4980	2.4980	4.9707
O9	3.5671	3.5671	1.2008	3.9627	2.2781	2.2781	4.5561	4.5561		4.9707	2.4980	2.4980
H10	2.0433	2.0433	3.7700	1.0080	3.2202	3.2202	2.4980	2.4980	4.9707		4.0534	4.0534
H11	3.7700	2.0433	2.0433	3.2202	1.0080	3.2202	4.9707	2.4980	2.4980	4.0534		4.0534
H12	2.0433	3.7700	2.0433	3.2202	3.2202	1.0080	2.4980	4.9707	2.4980	4.0534	4.0534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.995	C1	N4	H10	116.503
C1	N6	C3	126.995	C1	N6	H12	116.503
C2	N4	H10	116.503	C2	N5	C3	126.995
C2	N5	H11	116.503	C3	N5	H11	116.502
C3	N6	H12	116.502	N4	C1	N6	113.005
N4	C1	O7	123.498	N4	C2	N5	113.005
N4	C2	O8	123.498	N5	C2	O8	123.497
N5	C3	N6	113.005	N5	C3	O9	123.498
N6	C1	O7	123.497	N6	C3	O9	123.498

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

using model chemistry: mPW1PW91/6-311G**

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: mPW1PW91/6-311G**

States and conformations

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