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	hartrees
Energy at 0K	-505.792442
Energy at 298.15K	-505.800015
HF Energy	-505.792442
Nuclear repulsion energy	449.883507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3655	3514	0.00
2	A₁'	1868	1796	0.00
3	A₁'	1001	963	0.00
4	A₁'	678	652	0.00
5	A₂'	1379	1326	0.00
6	A₂'	1252	1204	0.00
7	A₂'	635	610	0.00
8	A₂"	776	746	94.40
9	A₂"	668	643	230.32
10	A₂"	135	130	3.47
11	E'	3653	3512	165.77
11	E'	3653	3512	165.80
12	E'	1843	1772	1046.97
12	E'	1843	1772	1046.91
13	E'	1490	1433	339.96
13	E'	1490	1433	339.97
14	E'	1413	1359	51.53
14	E'	1413	1359	51.55
15	E'	1043	1002	14.12
15	E'	1043	1002	14.12
16	E'	522	502	26.72
16	E'	522	502	26.71
17	E'	395	380	26.56
17	E'	395	380	26.56
18	E"	771	742	0.00
18	E"	771	742	0.00
19	E"	606	583	0.00
19	E"	606	583	0.00
20	E"	158	152	0.00
20	E"	158	152	0.00

Atom	x (Å)	y (Å)
C1	1.233	0.712
C2	-1.233	0.712
C3	0.000	-1.423
N4	0.000	1.331
N5	-1.153	-0.666
N6	1.153	-0.666
O7	2.274	1.313
O8	-2.274	1.313
O9	0.000	-2.626
H10	0.000	2.339
H11	-2.025	-1.169
H12	2.025	-1.169

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4652	2.4652	1.3795	2.7544	1.3795	1.2029	3.5581	3.5581	2.0413	3.7621	2.0413
C2	2.4652		2.4652	1.3795	1.3795	2.7544	3.5581	1.2029	3.5581	2.0413	2.0413	3.7621
C3	2.4652	2.4652		2.7544	1.3795	1.3795	3.5581	3.5581	1.2029	3.7621	2.0413	2.0413
N4	1.3795	1.3795	2.7544		2.3056	2.3056	2.2744	2.2744	3.9573	1.0077	3.2179	3.2179
N5	2.7544	1.3795	1.3795	2.3056		2.3056	3.9573	2.2744	2.2744	3.2179	1.0077	3.2179
N6	1.3795	2.7544	1.3795	2.3056	2.3056		2.2744	3.9573	2.2744	3.2179	3.2179	1.0077
O7	1.2029	3.5581	3.5581	2.2744	3.9573	2.2744		4.5487	4.5487	2.4949	4.9650	2.4949
O8	3.5581	1.2029	3.5581	2.2744	2.2744	3.9573	4.5487		4.5487	2.4949	2.4949	4.9650
O9	3.5581	3.5581	1.2029	3.9573	2.2744	2.2744	4.5487	4.5487		4.9650	2.4949	2.4949
H10	2.0413	2.0413	3.7621	1.0077	3.2179	3.2179	2.4949	2.4949	4.9650		4.0509	4.0509
H11	3.7621	2.0413	2.0413	3.2179	1.0077	3.2179	4.9650	2.4949	2.4949	4.0509		4.0509
H12	2.0413	3.7621	2.0413	3.2179	3.2179	1.0077	2.4949	4.9650	2.4949	4.0509	4.0509

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.632	C1	N4	H10	116.684
C1	N6	C3	126.632	C1	N6	H12	116.684
C2	N4	H10	116.684	C2	N5	C3	126.632
C2	N5	H11	116.684	C3	N5	H11	116.684
C3	N6	H12	116.684	N4	C1	N6	113.368
N4	C1	O7	123.316	N4	C2	N5	113.368
N4	C2	O8	123.316	N5	C2	O8	123.316
N5	C3	N6	113.368	N5	C3	O9	123.316
N6	C1	O7	123.316	N6	C3	O9	123.316

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

using model chemistry: PBE1PBE/aug-cc-pVTZ

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: PBE1PBE/aug-cc-pVTZ

States and conformations

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