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	hartrees
Energy at 0K	-503.183526
Energy at 298.15K	-503.191379
HF Energy	-503.183526
Nuclear repulsion energy	445.231497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3641	3451	0.00
2	A₁'	1868	1771	0.00
3	A₁'	1007	954	0.00
4	A₁'	672	637	0.00
5	A₂'	1455	1379	0.00
6	A₂'	1234	1170	0.00
7	A₂'	641	607	0.00
8	A₂"	915	867	458.56
9	A₂"	719	682	170.60
10	A₂"	178	169	4.53
11	E'	3637	3447	158.01
11	E'	3637	3447	158.02
12	E'	1849	1752	766.10
12	E'	1849	1752	766.88
13	E'	1470	1393	73.45
13	E'	1470	1393	72.84
14	E'	1445	1370	331.62
14	E'	1445	1369	330.33
15	E'	1051	996	5.36
15	E'	1050	996	5.41
16	E'	523	495	24.45
16	E'	523	495	24.44
17	E'	395	375	24.37
17	E'	395	375	24.37
18	E"	833	789	0.00
18	E"	833	789	0.00
19	E"	703	666	0.00
19	E"	703	666	0.00
20	E"	173	164	0.00
20	E"	173	164	0.00

Atom	x (Å)	y (Å)
C1	1.246	0.719
C2	-1.246	0.719
C3	0.000	-1.439
N4	0.000	1.338
N5	-1.158	-0.669
N6	1.158	-0.669
O7	2.304	1.330
O8	-2.304	1.330
O9	0.000	-2.661
H10	0.000	2.350
H11	-2.035	-1.175
H12	2.035	-1.175

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4921	2.4921	1.3910	2.7765	1.3910	1.2219	3.6025	3.6025	2.0523	3.7890	2.0523
C2	2.4921		2.4921	1.3910	1.3910	2.7765	3.6025	1.2219	3.6025	2.0523	2.0523	3.7890
C3	2.4921	2.4921		2.7765	1.3910	1.3910	3.6025	3.6025	1.2219	3.7890	2.0523	2.0523
N4	1.3910	1.3910	2.7765		2.3170	2.3170	2.3043	2.3043	3.9984	1.0124	3.2337	3.2337
N5	2.7765	1.3910	1.3910	2.3170		2.3170	3.9984	2.3043	2.3043	3.2337	1.0124	3.2337
N6	1.3910	2.7765	1.3910	2.3170	2.3170		2.3043	3.9984	2.3043	3.2337	3.2337	1.0124
O7	1.2219	3.6025	3.6025	2.3043	3.9984	2.3043		4.6085	4.6085	2.5198	5.0109	2.5198
O8	3.6025	1.2219	3.6025	2.3043	2.3043	3.9984	4.6085		4.6085	2.5198	2.5198	5.0109
O9	3.6025	3.6025	1.2219	3.9984	2.3043	2.3043	4.6085	4.6085		5.0109	2.5198	2.5198
H10	2.0523	2.0523	3.7890	1.0124	3.2337	3.2337	2.5198	2.5198	5.0109		4.0706	4.0706
H11	3.7890	2.0523	2.0523	3.2337	1.0124	3.2337	5.0109	2.5198	2.5198	4.0706		4.0706
H12	2.0523	3.7890	2.0523	3.2337	3.2337	1.0124	2.5198	5.0109	2.5198	4.0706	4.0706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.218	C1	N4	H10	116.391
C1	N6	C3	127.218	C1	N6	H12	116.391
C2	N4	H10	116.391	C2	N5	C3	127.218
C2	N5	H11	116.391	C3	N5	H11	116.391
C3	N6	H12	116.391	N4	C1	N6	112.782
N4	C1	O7	123.609	N4	C2	N5	112.782
N4	C2	O8	123.609	N5	C2	O8	123.609
N5	C3	N6	112.782	N5	C3	O9	123.609
N6	C1	O7	123.609	N6	C3	O9	123.609

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

using model chemistry: wB97X-D/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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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	0.956
2	C	0.956
3	C	0.956
4	N	-0.855
5	N	-0.855
6	N	-0.855
7	O	-0.489
8	O	-0.489
9	O	-0.489
10	H	0.388
11	H	0.388
12	H	0.388

<r²>	294.737
(<r²>)^1/2	17.168

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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