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	hartrees
Energy at 0K	-505.696687
Energy at 298.15K	-505.704087
HF Energy	-505.223420
Nuclear repulsion energy	446.455003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3678	3678	0.00
2	A₁'	1870	1870	0.00
3	A₁'	996	996	0.00
4	A₁'	670	670	0.00
5	A₂'	1386	1386	0.00
6	A₂'	1237	1237	0.00
7	A₂'	626	626	0.00
8	A₂"	729	729	82.98
9	A₂"	670	670	326.12
10	A₂"	124	124	0.58
11	E'	3676	3676	163.29
11	E'	3676	3676	163.27
12	E'	1857	1857	865.61
12	E'	1857	1857	865.56
13	E'	1481	1481	332.34
13	E'	1481	1481	332.25
14	E'	1413	1413	55.01
14	E'	1413	1413	55.06
15	E'	1036	1036	11.41
15	E'	1036	1036	11.42
16	E'	519	519	23.99
16	E'	519	519	23.99
17	E'	389	389	24.55
17	E'	389	389	24.55
18	E"	741	741	0.00
18	E"	741	741	0.00
19	E"	601	601	0.00
19	E"	601	601	0.00
20	E"	150	150	0.00
20	E"	150	150	0.00

Atom	x (Å)	y (Å)
C1	1.244	0.718
C2	-1.244	0.718
C3	0.000	-1.436
N4	0.000	1.337
N5	-1.158	-0.669
N6	1.158	-0.669
O7	2.295	1.325
O8	-2.295	1.325
O9	0.000	-2.650
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		2.4874	2.4874	1.3894	2.7735	1.3894	1.2138	3.5903	3.5903	2.0495	3.7831	2.0495
C2	2.4874		2.4874	1.3894	1.3894	2.7735	3.5903	1.2138	3.5903	2.0495	2.0495	3.7831
C3	2.4874	2.4874		2.7735	1.3894	1.3894	3.5903	3.5903	1.2138	3.7831	2.0495	2.0495
N4	1.3894	1.3894	2.7735		2.3165	2.3165	2.2949	2.2949	3.9874	1.0096	3.2305	3.2305
N5	2.7735	1.3894	1.3894	2.3165		2.3165	3.9874	2.2949	2.2949	3.2305	1.0096	3.2305
N6	1.3894	2.7735	1.3894	2.3165	2.3165		2.2949	3.9874	2.2949	3.2305	3.2305	1.0096
O7	1.2138	3.5903	3.5903	2.2949	3.9874	2.2949		4.5898	4.5898	2.5122	4.9969	2.5122
O8	3.5903	1.2138	3.5903	2.2949	2.2949	3.9874	4.5898		4.5898	2.5122	2.5122	4.9969
O9	3.5903	3.5903	1.2138	3.9874	2.2949	2.2949	4.5898	4.5898		4.9969	2.5122	2.5122
H10	2.0495	2.0495	3.7831	1.0096	3.2305	3.2305	2.5122	2.5122	4.9969		4.0651	4.0651
H11	3.7831	2.0495	2.0495	3.2305	1.0096	3.2305	4.9969	2.5122	2.5122	4.0651		4.0651
H12	2.0495	3.7831	2.0495	3.2305	3.2305	1.0096	2.5122	4.9969	2.5122	4.0651	4.0651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.052	C1	N4	H10	116.474
C1	N6	C3	127.052	C1	N6	H12	116.474
C2	N4	H10	116.474	C2	N5	C3	127.052
C2	N5	H11	116.474	C3	N5	H11	116.474
C3	N6	H12	116.474	N4	C1	N6	112.948
N4	C1	O7	123.526	N4	C2	N5	112.948
N4	C2	O8	123.526	N5	C2	O8	123.526
N5	C3	N6	112.948	N5	C3	O9	123.526
N6	C1	O7	123.526	N6	C3	O9	123.526

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

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