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	hartrees
Energy at 0K	-505.791846
Energy at 298.15K	-505.799124
HF Energy	-505.791846
Nuclear repulsion energy	445.201603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3547	3522	0.00
2	A₁'	1787	1775	0.00
3	A₁'	962	955	0.00
4	A₁'	645	640	0.00
5	A₂'	1320	1311	0.00
6	A₂'	1163	1155	0.00
7	A₂'	606	602	0.00
8	A₂"	727	722	55.77
9	A₂"	650	646	223.16
10	A₂"	122	121	2.74
11	E'	3544	3520	134.57
11	E'	3544	3520	134.58
12	E'	1767	1755	833.34
12	E'	1767	1755	833.34
13	E'	1409	1399	286.70
13	E'	1409	1399	286.69
14	E'	1355	1346	51.31
14	E'	1355	1346	51.31
15	E'	994	987	12.77
15	E'	994	987	12.77
16	E'	500	496	26.12
16	E'	500	496	26.12
17	E'	376	374	20.71
17	E'	376	374	20.71
18	E"	728	723	0.00
18	E"	728	723	0.00
19	E"	584	580	0.00
19	E"	584	580	0.00
20	E"	149	148	0.00
20	E"	149	148	0.00

Atom	x (Å)	y (Å)
C1	1.248	0.720
C2	-1.248	0.720
C3	0.000	-1.441
N4	0.000	1.341
N5	-1.162	-0.671
N6	1.162	-0.671
O7	2.301	1.328
O8	-2.301	1.328
O9	0.000	-2.657
H10	0.000	2.357
H11	-2.041	-1.179
H12	2.041	-1.179

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4953	2.4953	1.3936	2.7818	1.3936	1.2160	3.6001	3.6001	2.0582	3.7979	2.0582
C2	2.4953		2.4953	1.3936	1.3936	2.7818	3.6001	1.2160	3.6001	2.0582	2.0582	3.7979
C3	2.4953	2.4953		2.7818	1.3936	1.3936	3.6001	3.6001	1.2160	3.7979	2.0582	2.0582
N4	1.3936	1.3936	2.7818		2.3230	2.3230	2.3008	2.3008	3.9978	1.0161	3.2430	3.2430
N5	2.7818	1.3936	1.3936	2.3230		2.3230	3.9978	2.3008	2.3008	3.2430	1.0161	3.2430
N6	1.3936	2.7818	1.3936	2.3230	2.3230		2.3008	3.9978	2.3008	3.2430	3.2430	1.0161
O7	1.2160	3.6001	3.6001	2.3008	3.9978	2.3008		4.6014	4.6014	2.5203	5.0139	2.5203
O8	3.6001	1.2160	3.6001	2.3008	2.3008	3.9978	4.6014		4.6014	2.5203	2.5203	5.0139
O9	3.6001	3.6001	1.2160	3.9978	2.3008	2.3008	4.6014	4.6014		5.0139	2.5203	2.5203
H10	2.0582	2.0582	3.7979	1.0161	3.2430	3.2430	2.5203	2.5203	5.0139		4.0829	4.0829
H11	3.7979	2.0582	2.0582	3.2430	1.0161	3.2430	5.0139	2.5203	2.5203	4.0829		4.0829
H12	2.0582	3.7979	2.0582	3.2430	3.2430	1.0161	2.5203	5.0139	2.5203	4.0829	4.0829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.087	C1	N4	H10	116.457
C1	N6	C3	127.087	C1	N6	H12	116.457
C2	N4	H10	116.457	C2	N5	C3	127.087
C2	N5	H11	116.457	C3	N5	H11	116.457
C3	N6	H12	116.457	N4	C1	N6	112.913
N4	C1	O7	123.543	N4	C2	N5	112.913
N4	C2	O8	123.543	N5	C2	O8	123.543
N5	C3	N6	112.913	N5	C3	O9	123.543
N6	C1	O7	123.543	N6	C3	O9	123.543

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

using model chemistry: PBEPBEultrafine/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: PBEPBEultrafine/cc-pVTZ

States and conformations

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