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	hartrees
Energy at 0K	-506.065868
Energy at 298.15K	-506.073050
HF Energy	-506.065868
Nuclear repulsion energy	443.055951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3537	3517	0.00
2	A₁'	1787	1777	0.00
3	A₁'	953	948	0.00
4	A₁'	636	632	0.00
5	A₂'	1317	1310	0.00
6	A₂'	1127	1121	0.00
7	A₂'	601	597	0.00
8	A₂"	721	717	47.65
9	A₂"	649	646	241.74
10	A₂"	121	120	1.68
11	E'	3534	3515	115.10
11	E'	3534	3515	115.08
12	E'	1768	1758	727.40
12	E'	1768	1758	727.40
13	E'	1383	1376	225.97
13	E'	1383	1376	225.86
14	E'	1349	1341	102.85
14	E'	1349	1341	102.88
15	E'	981	976	9.77
15	E'	981	976	9.77
16	E'	494	491	26.67
16	E'	494	491	26.67
17	E'	373	370	19.39
17	E'	373	370	19.39
18	E"	723	719	0.00
18	E"	723	719	0.00
19	E"	578	575	0.00
19	E"	578	575	0.00
20	E"	146	145	0.00
20	E"	146	145	0.00

Atom	x (Å)	y (Å)
C1	1.258	0.726
C2	-1.258	0.726
C3	0.000	-1.452
N4	0.000	1.347
N5	-1.167	-0.674
N6	1.167	-0.674
O7	2.312	1.335
O8	-2.312	1.335
O9	0.000	-2.670
H10	0.000	2.364
H11	-2.047	-1.182
H12	2.047	-1.182

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5153	2.5153	1.4026	2.7994	1.4026	1.2175	3.6212	3.6212	2.0652	3.8165	2.0652
C2	2.5153		2.5153	1.4026	1.4026	2.7994	3.6212	1.2175	3.6212	2.0652	2.0652	3.8165
C3	2.5153	2.5153		2.7994	1.4026	1.4026	3.6212	3.6212	1.2175	3.8165	2.0652	2.0652
N4	1.4026	1.4026	2.7994		2.3333	2.3333	2.3121	2.3121	4.0168	1.0171	3.2541	3.2541
N5	2.7994	1.4026	1.4026	2.3333		2.3333	4.0168	2.3121	2.3121	3.2541	1.0171	3.2541
N6	1.4026	2.7994	1.4026	2.3333	2.3333		2.3121	4.0168	2.3121	3.2541	3.2541	1.0171
O7	1.2175	3.6212	3.6212	2.3121	4.0168	2.3121		4.6241	4.6241	2.5308	5.0340	2.5308
O8	3.6212	1.2175	3.6212	2.3121	2.3121	4.0168	4.6241		4.6241	2.5308	2.5308	5.0340
O9	3.6212	3.6212	1.2175	4.0168	2.3121	2.3121	4.6241	4.6241		5.0340	2.5308	2.5308
H10	2.0652	2.0652	3.8165	1.0171	3.2541	3.2541	2.5308	2.5308	5.0340		4.0950	4.0950
H11	3.8165	2.0652	2.0652	3.2541	1.0171	3.2541	5.0340	2.5308	2.5308	4.0950		4.0950
H12	2.0652	3.8165	2.0652	3.2541	3.2541	1.0171	2.5308	5.0340	2.5308	4.0950	4.0950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.442	C1	N4	H10	116.279
C1	N6	C3	127.442	C1	N6	H12	116.279
C2	N4	H10	116.279	C2	N5	C3	127.442
C2	N5	H11	116.279	C3	N5	H11	116.279
C3	N6	H12	116.279	N4	C1	N6	112.558
N4	C1	O7	123.721	N4	C2	N5	112.558
N4	C2	O8	123.721	N5	C2	O8	123.721
N5	C3	N6	112.558	N5	C3	O9	123.721
N6	C1	O7	123.721	N6	C3	O9	123.721

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

using model chemistry: BLYP/6-31G(2df,p)

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	0.443
2	C	0.443
3	C	0.443
4	N	-0.380
5	N	-0.380
6	N	-0.380
7	O	-0.331
8	O	-0.331
9	O	-0.331
10	H	0.268
11	H	0.268
12	H	0.268

<r²>	297.040
(<r²>)^1/2	17.235

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

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

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