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	hartrees
Energy at 0K	-505.785332
Energy at 298.15K	-505.792493
HF Energy	-505.785332
Nuclear repulsion energy	444.580457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3543	3503	0.00
2	A₁'	1790	1769	0.00
3	A₁'	959	948	0.00
4	A₁'	644	637	0.00
5	A₂'	1335	1320	0.00
6	A₂'	1146	1133	0.00
7	A₂'	611	604	0.00
8	A₂"	701	693	44.56
9	A₂"	634	627	281.80
10	A₂"	122	121	1.96
11	E'	3540	3500	144.91
11	E'	3540	3500	144.90
12	E'	1766	1746	899.01
12	E'	1766	1746	899.00
13	E'	1402	1386	259.67
13	E'	1402	1386	259.66
14	E'	1361	1345	117.70
14	E'	1361	1345	117.69
15	E'	995	984	14.93
15	E'	995	984	14.94
16	E'	502	496	27.36
16	E'	502	496	27.36
17	E'	377	373	20.49
17	E'	377	373	20.49
18	E"	709	701	0.00
18	E"	709	701	0.00
19	E"	554	548	0.00
19	E"	554	548	0.00
20	E"	137	135	0.00
20	E"	137	135	0.00

Atom	x (Å)	y (Å)
C1	1.250	0.722
C2	-1.250	0.722
C3	0.000	-1.444
N4	0.000	1.343
N5	-1.163	-0.672
N6	1.163	-0.672
O7	2.304	1.330
O8	-2.304	1.330
O9	0.000	-2.660
H10	0.000	2.361
H11	-2.045	-1.180
H12	2.045	-1.180

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5008	2.5008	1.3962	2.7869	1.3962	1.2162	3.6057	3.6057	2.0615	3.8048	2.0615
C2	2.5008		2.5008	1.3962	1.3962	2.7869	3.6057	1.2162	3.6057	2.0615	2.0615	3.8048
C3	2.5008	2.5008		2.7869	1.3962	1.3962	3.6057	3.6057	1.2162	3.8048	2.0615	2.0615
N4	1.3962	1.3962	2.7869		2.3263	2.3263	2.3037	2.3037	4.0031	1.0178	3.2479	3.2479
N5	2.7869	1.3962	1.3962	2.3263		2.3263	4.0031	2.3037	2.3037	3.2479	1.0178	3.2479
N6	1.3962	2.7869	1.3962	2.3263	2.3263		2.3037	4.0031	2.3037	3.2479	3.2479	1.0178
O7	1.2162	3.6057	3.6057	2.3037	4.0031	2.3037		4.6073	4.6073	2.5238	5.0210	2.5238
O8	3.6057	1.2162	3.6057	2.3037	2.3037	4.0031	4.6073		4.6073	2.5238	2.5238	5.0210
O9	3.6057	3.6057	1.2162	4.0031	2.3037	2.3037	4.6073	4.6073		5.0210	2.5238	2.5238
H10	2.0615	2.0615	3.8048	1.0178	3.2479	3.2479	2.5238	2.5238	5.0210		4.0892	4.0892
H11	3.8048	2.0615	2.0615	3.2479	1.0178	3.2479	5.0210	2.5238	2.5238	4.0892		4.0892
H12	2.0615	3.8048	2.0615	3.2479	3.2479	1.0178	2.5238	5.0210	2.5238	4.0892	4.0892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.168	C1	N4	H10	116.416
C1	N6	C3	127.168	C1	N6	H12	116.416
C2	N4	H10	116.416	C2	N5	C3	127.168
C2	N5	H11	116.416	C3	N5	H11	116.416
C3	N6	H12	116.416	N4	C1	N6	112.832
N4	C1	O7	123.584	N4	C2	N5	112.832
N4	C2	O8	123.584	N5	C2	O8	123.584
N5	C3	N6	112.832	N5	C3	O9	123.584
N6	C1	O7	123.584	N6	C3	O9	123.584

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

using model chemistry: PBEPBEultrafine/TZVP

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: PBEPBEultrafine/TZVP

States and conformations

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