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	hartrees
Energy at 0K	-503.035734
Energy at 298.15K	-503.043250
HF Energy	-503.035734
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3527	3467	0.00
2	A₁'	1762	1732	0.00
3	A₁'	967	950	0.00
4	A₁'	629	618	0.00
5	A₂'	1407	1383	0.00
6	A₂'	1109	1090	0.00
7	A₂'	602	592	0.00
8	A₂"	836	822	362.70
9	A₂"	698	686	154.96
10	A₂"	160	158	2.09
11	E'	3524	3464	118.99
11	E'	3524	3464	118.98
12	E'	1749	1719	604.88
12	E'	1749	1719	605.15
13	E'	1408	1384	0.18
13	E'	1408	1384	0.17
14	E'	1356	1333	352.18
14	E'	1356	1333	351.93
15	E'	992	975	6.19
15	E'	992	975	6.21
16	E'	497	489	26.24
16	E'	497	489	26.24
17	E'	374	368	18.07
17	E'	374	368	18.06
18	E"	776	763	0.00
18	E"	776	763	0.00
19	E"	665	654	0.00
19	E"	665	654	0.00
20	E"	160	158	0.17
20	E"	160	158	0.27

Atom	x (Å)	y (Å)
C1	1.259	0.727
C2	-1.259	0.727
C3	0.000	-1.454
N4	0.000	1.347
N5	-1.167	-0.674
N6	1.167	-0.674
O7	2.330	1.345
O8	-2.330	1.345
O9	0.000	-2.690
H10	0.000	2.365
H11	-2.049	-1.183
H12	2.049	-1.183

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5187	2.5187	1.4037	2.8012	1.4037	1.2358	3.6417	3.6417	2.0664	3.8196	2.0664
C2	2.5187		2.5187	1.4037	1.4037	2.8012	3.6417	1.2358	3.6417	2.0664	2.0664	3.8196
C3	2.5187	2.5187		2.8012	1.4037	1.4037	3.6417	3.6417	1.2358	3.8196	2.0664	2.0664
N4	1.4037	1.4037	2.8012		2.3331	2.3331	2.3296	2.3296	4.0370	1.0184	3.2552	3.2552
N5	2.8012	1.4037	1.4037	2.3331		2.3331	4.0370	2.3296	2.3296	3.2552	1.0184	3.2552
N6	1.4037	2.8012	1.4037	2.3331	2.3331		2.3296	4.0370	2.3296	3.2552	3.2552	1.0184
O7	1.2358	3.6417	3.6417	2.3296	4.0370	2.3296		4.6592	4.6592	2.5433	5.0554	2.5433
O8	3.6417	1.2358	3.6417	2.3296	2.3296	4.0370	4.6592		4.6592	2.5433	2.5433	5.0554
O9	3.6417	3.6417	1.2358	4.0370	2.3296	2.3296	4.6592	4.6592		5.0554	2.5433	2.5433
H10	2.0664	2.0664	3.8196	1.0184	3.2552	3.2552	2.5433	2.5433	5.0554		4.0971	4.0971
H11	3.8196	2.0664	2.0664	3.2552	1.0184	3.2552	5.0554	2.5433	2.5433	4.0971		4.0971
H12	2.0664	3.8196	2.0664	3.2552	3.2552	1.0184	2.5433	5.0554	2.5433	4.0971	4.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.725	C1	N4	H10	116.137
C1	N6	C3	127.725	C1	N6	H12	116.137
C2	N4	H10	116.137	C2	N5	C3	127.725
C2	N5	H11	116.137	C3	N5	H11	116.137
C3	N6	H12	116.137	N4	C1	N6	112.275
N4	C1	O7	123.863	N4	C2	N5	112.275
N4	C2	O8	123.863	N5	C2	O8	123.862
N5	C3	N6	112.275	N5	C3	O9	123.863
N6	C1	O7	123.862	N6	C3	O9	123.863

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

using model chemistry: B97D3/3-21G

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	0.889
2	C	0.889
3	C	0.889
4	N	-0.787
5	N	-0.787
6	N	-0.787
7	O	-0.467
8	O	-0.467
9	O	-0.467
10	H	0.364
11	H	0.364
12	H	0.364

<r²>	299.905
(<r²>)^1/2	17.318

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

using model chemistry: B97D3/3-21G

States and conformations

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