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	hartrees
Energy at 0K	-502.800682
Energy at 298.15K	-502.808168
HF Energy	-502.800682
Nuclear repulsion energy	440.133183

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3495	3463	0.00
2	A₁'	1760	1744	0.00
3	A₁'	964	955	0.00
4	A₁'	631	625	0.00
5	A₂'	1380	1367	0.00
6	A₂'	1127	1117	0.00
7	A₂'	593	588	0.00
8	A₂"	829	822	340.49
9	A₂"	695	689	160.13
10	A₂"	159	158	2.13
11	E'	3492	3460	118.09
11	E'	3492	3460	118.09
12	E'	1746	1730	591.66
12	E'	1746	1730	591.67
13	E'	1389	1376	4.76
13	E'	1389	1376	4.75
14	E'	1359	1346	327.51
14	E'	1359	1346	327.49
15	E'	991	982	4.57
15	E'	991	982	4.57
16	E'	492	488	24.09
16	E'	492	488	24.09
17	E'	372	368	18.15
17	E'	372	368	18.15
18	E"	770	763	0.00
18	E"	770	763	0.00
19	E"	661	655	0.00
19	E"	661	655	0.00
20	E"	161	159	0.00
20	E"	161	159	0.00

Atom	x (Å)	y (Å)
C1	1.261	0.728
C2	-1.261	0.728
C3	0.000	-1.456
N4	0.000	1.348
N5	-1.167	-0.674
N6	1.167	-0.674
O7	2.334	1.347
O8	-2.334	1.347
O9	0.000	-2.695
H10	0.000	2.372
H11	-2.054	-1.186
H12	2.054	-1.186

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5218	2.5218	1.4050	2.8036	1.4050	1.2389	3.6477	3.6477	2.0716	3.8276	2.0716
C2	2.5218		2.5218	1.4050	1.4050	2.8036	3.6477	1.2389	3.6477	2.0716	2.0716	3.8276
C3	2.5218	2.5218		2.8036	1.4050	1.4050	3.6477	3.6477	1.2389	3.8276	2.0716	2.0716
N4	1.4050	1.4050	2.8036		2.3342	2.3342	2.3338	2.3338	4.0425	1.0240	3.2614	3.2614
N5	2.8036	1.4050	1.4050	2.3342		2.3342	4.0425	2.3338	2.3338	3.2614	1.0240	3.2614
N6	1.4050	2.8036	1.4050	2.3342	2.3342		2.3338	4.0425	2.3338	3.2614	3.2614	1.0240
O7	1.2389	3.6477	3.6477	2.3338	4.0425	2.3338		4.6676	4.6676	2.5486	5.0665	2.5486
O8	3.6477	1.2389	3.6477	2.3338	2.3338	4.0425	4.6676		4.6676	2.5486	2.5486	5.0665
O9	3.6477	3.6477	1.2389	4.0425	2.3338	2.3338	4.6676	4.6676		5.0665	2.5486	2.5486
H10	2.0716	2.0716	3.8276	1.0240	3.2614	3.2614	2.5486	2.5486	5.0665		4.1077	4.1077
H11	3.8276	2.0716	2.0716	3.2614	1.0240	3.2614	5.0665	2.5486	2.5486	4.1077		4.1077
H12	2.0716	3.8276	2.0716	3.2614	3.2614	1.0240	2.5486	5.0665	2.5486	4.1077	4.1077

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.658	C1	N4	H10	116.171
C1	N6	C3	127.658	C1	N6	H12	116.171
C2	N4	H10	116.171	C2	N5	C3	127.658
C2	N5	H11	116.171	C3	N5	H11	116.171
C3	N6	H12	116.171	N4	C1	N6	112.342
N4	C1	O7	123.829	N4	C2	N5	112.342
N4	C2	O8	123.829	N5	C2	O8	123.829
N5	C3	N6	112.342	N5	C3	O9	123.829
N6	C1	O7	123.829	N6	C3	O9	123.829

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

using model chemistry: PBEPBEultrafine/3-21G

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/3-21G

States and conformations

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