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	hartrees
Energy at 0K	-504.073359
Energy at 298.15K	-504.080952
HF Energy	-503.128770
Nuclear repulsion energy	440.774742

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3648	3500	0.00
2	A₁'	1802	1729	0.00
3	A₁'	1002	961	0.00
4	A₁'	671	643	0.00
5	A₂'	1465	1406	0.00
6	A₂'	1277	1225	0.00
7	A₂'	633	607	0.00
8	A₂"	761	730	582.64
9	A₂"	682	654	86.26
10	A₂"	156	150	3.15
11	E'	3645	3498	132.87
11	E'	3645	3498	132.87
12	E'	1800	1727	938.05
12	E'	1800	1727	938.04
13	E'	1467	1407	157.74
13	E'	1467	1407	157.74
14	E'	1451	1392	265.72
14	E'	1451	1392	265.73
15	E'	1043	1001	17.98
15	E'	1043	1001	17.98
16	E'	528	507	26.76
16	E'	528	507	26.76
17	E'	390	374	28.52
17	E'	390	374	28.52
18	E"	731	702	0.00
18	E"	731	702	0.00
19	E"	655	629	0.00
19	E"	655	629	0.00
20	E"	161	155	0.00
20	E"	161	155	0.00

Atom	x (Å)	y (Å)
C1	1.253	0.723
C2	-1.253	0.723
C3	0.000	-1.447
N4	0.000	1.354
N5	-1.173	-0.677
N6	1.173	-0.677
O7	2.328	1.344
O8	-2.328	1.344
O9	0.000	-2.688
H10	0.000	2.368
H11	-2.050	-1.184
H12	2.050	-1.184

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5061	2.5061	1.4028	2.8010	1.4028	1.2408	3.6340	3.6340	2.0672	3.8145	2.0672
C2	2.5061		2.5061	1.4028	1.4028	2.8010	3.6340	1.2408	3.6340	2.0672	2.0672	3.8145
C3	2.5061	2.5061		2.8010	1.4028	1.4028	3.6340	3.6340	1.2408	3.8145	2.0672	2.0672
N4	1.4028	1.4028	2.8010		2.3454	2.3454	2.3276	2.3276	4.0418	1.0135	3.2627	3.2627
N5	2.8010	1.4028	1.4028	2.3454		2.3454	4.0418	2.3276	2.3276	3.2627	1.0135	3.2627
N6	1.4028	2.8010	1.4028	2.3454	2.3454		2.3276	4.0418	2.3276	3.2627	3.2627	1.0135
O7	1.2408	3.6340	3.6340	2.3276	4.0418	2.3276		4.6553	4.6553	2.5428	5.0553	2.5428
O8	3.6340	1.2408	3.6340	2.3276	2.3276	4.0418	4.6553		4.6553	2.5428	2.5428	5.0553
O9	3.6340	3.6340	1.2408	4.0418	2.3276	2.3276	4.6553	4.6553		5.0553	2.5428	2.5428
H10	2.0672	2.0672	3.8145	1.0135	3.2627	3.2627	2.5428	2.5428	5.0553		4.1008	4.1008
H11	3.8145	2.0672	2.0672	3.2627	1.0135	3.2627	5.0553	2.5428	2.5428	4.1008		4.1008
H12	2.0672	3.8145	2.0672	3.2627	3.2627	1.0135	2.5428	5.0553	2.5428	4.1008	4.1008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.568	C1	N4	H10	116.716
C1	N6	C3	126.568	C1	N6	H12	116.716
C2	N4	H10	116.716	C2	N5	C3	126.568
C2	N5	H11	116.716	C3	N5	H11	116.716
C3	N6	H12	116.716	N4	C1	N6	113.432
N4	C1	O7	123.284	N4	C2	N5	113.432
N4	C2	O8	123.284	N5	C2	O8	123.284
N5	C3	N6	113.432	N5	C3	O9	123.284
N6	C1	O7	123.284	N6	C3	O9	123.284

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

using model chemistry: CCD/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: CCD/6-31G

States and conformations

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