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	hartrees
Energy at 0K	-505.973174
Energy at 298.15K	-505.980651
HF Energy	-505.973174
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3685	3495	0.00
2	A₁'	1924	1825	0.00
3	A₁'	1002	950	0.00
4	A₁'	683	648	0.00
5	A₂'	1399	1327	0.00
6	A₂'	1263	1198	0.00
7	A₂'	638	605	0.00
8	A₂"	757	718	135.73
9	A₂"	670	635	309.06
10	A₂"	132	125	0.91
11	E'	3682	3492	160.19
11	E'	3682	3492	160.06
12	E'	1901	1803	958.67
12	E'	1901	1803	959.22
13	E'	1509	1431	361.37
13	E'	1509	1431	361.17
14	E'	1432	1358	54.12
14	E'	1432	1358	54.28
15	E'	1053	999	9.88
15	E'	1053	999	9.89
16	E'	523	496	24.28
16	E'	523	496	24.34
17	E'	395	375	26.57
17	E'	395	375	26.62
18	E"	758	719	0.00
18	E"	758	719	0.00
19	E"	606	574	0.00
19	E"	606	574	0.00
20	E"	154	146	0.00
20	E"	154	146	0.00

Atom	x (Å)	y (Å)
C1	1.240	0.716
C2	-1.240	0.716
C3	0.000	-1.431
N4	0.000	1.336
N5	-1.157	-0.668
N6	1.157	-0.668
O7	2.285	1.319
O8	-2.285	1.319
O9	0.000	-2.638
H10	0.000	2.346
H11	-2.032	-1.173
H12	2.032	-1.173

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4791	2.4791	1.3860	2.7670	1.3860	1.2069	3.5757	3.5757	2.0482	3.7776	2.0482
C2	2.4791		2.4791	1.3860	1.3860	2.7670	3.5757	1.2069	3.5757	2.0482	2.0482	3.7776
C3	2.4791	2.4791		2.7670	1.3860	1.3860	3.5757	3.5757	1.2069	3.7776	2.0482	2.0482
N4	1.3860	1.3860	2.7670		2.3134	2.3134	2.2849	2.2849	3.9739	1.0106	3.2284	3.2284
N5	2.7670	1.3860	1.3860	2.3134		2.3134	3.9739	2.2849	2.2849	3.2284	1.0106	3.2284
N6	1.3860	2.7670	1.3860	2.3134	2.3134		2.2849	3.9739	2.2849	3.2284	3.2284	1.0106
O7	1.2069	3.5757	3.5757	2.2849	3.9739	2.2849		4.5696	4.5696	2.5050	4.9845	2.5050
O8	3.5757	1.2069	3.5757	2.2849	2.2849	3.9739	4.5696		4.5696	2.5050	2.5050	4.9845
O9	3.5757	3.5757	1.2069	3.9739	2.2849	2.2849	4.5696	4.5696		4.9845	2.5050	2.5050
H10	2.0482	2.0482	3.7776	1.0106	3.2284	3.2284	2.5050	2.5050	4.9845		4.0638	4.0638
H11	3.7776	2.0482	2.0482	3.2284	1.0106	3.2284	4.9845	2.5050	2.5050	4.0638		4.0638
H12	2.0482	3.7776	2.0482	3.2284	3.2284	1.0106	2.5050	4.9845	2.5050	4.0638	4.0638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	126.857	C1	N4	H10	116.572
C1	N6	C3	126.857	C1	N6	H12	116.572
C2	N4	H10	116.572	C2	N5	C3	126.857
C2	N5	H11	116.572	C3	N5	H11	116.572
C3	N6	H12	116.572	N4	C1	N6	113.143
N4	C1	O7	123.428	N4	C2	N5	113.143
N4	C2	O8	123.428	N5	C2	O8	123.428
N5	C3	N6	113.143	N5	C3	O9	123.428
N6	C1	O7	123.428	N6	C3	O9	123.428

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

using model chemistry: wB97X-D/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	0.812
2	C	0.812
3	C	0.812
4	N	-0.728
5	N	-0.728
6	N	-0.728
7	O	-0.484
8	O	-0.484
9	O	-0.484
10	H	0.400
11	H	0.400
12	H	0.400

<r²>	291.540
(<r²>)^1/2	17.075

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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