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	hartrees
Energy at 0K	-506.024686
Energy at 298.15K	-506.031763
HF Energy	-506.024686
Nuclear repulsion energy	441.495753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3523	3494	0.00
2	A₁'	1789	1775	0.00
3	A₁'	953	945	0.00
4	A₁'	636	631	0.00
5	A₂'	1331	1321	0.00
6	A₂'	1128	1119	0.00
7	A₂'	601	596	0.00
8	A₂"	690	685	29.30
9	A₂"	646	641	326.34
10	A₂"	113	112	0.48
11	E'	3521	3492	112.50
11	E'	3521	3492	112.49
12	E'	1771	1757	746.06
12	E'	1771	1757	746.08
13	E'	1393	1382	198.27
13	E'	1393	1382	198.13
14	E'	1358	1347	144.39
14	E'	1358	1347	144.46
15	E'	984	976	10.88
15	E'	984	976	10.88
16	E'	496	492	26.50
16	E'	496	492	26.50
17	E'	371	368	19.11
17	E'	371	368	19.11
18	E"	704	698	0.00
18	E"	704	698	0.00
19	E"	571	566	0.00
19	E"	571	566	0.00
20	E"	143	142	0.00
20	E"	143	142	0.00

Atom	x (Å)	y (Å)
C1	1.260	0.727
C2	-1.260	0.727
C3	0.000	-1.455
N4	0.000	1.351
N5	-1.170	-0.676
N6	1.170	-0.676
O7	2.321	1.340
O8	-2.321	1.340
O9	0.000	-2.680
H10	0.000	2.371
H11	-2.053	-1.185
H12	2.053	-1.185

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.5199	2.5199	1.4058	2.8059	1.4058	1.2252	3.6330	3.6330	2.0707	3.8256	2.0707
C2	2.5199		2.5199	1.4058	1.4058	2.8059	3.6330	1.2252	3.6330	2.0707	2.0707	3.8256
C3	2.5199	2.5199		2.8059	1.4058	1.4058	3.6330	3.6330	1.2252	3.8256	2.0707	2.0707
N4	1.4058	1.4058	2.8059		2.3400	2.3400	2.3210	2.3210	4.0311	1.0197	3.2632	3.2632
N5	2.8059	1.4058	1.4058	2.3400		2.3400	4.0311	2.3210	2.3210	3.2632	1.0197	3.2632
N6	1.4058	2.8059	1.4058	2.3400	2.3400		2.3210	4.0311	2.3210	3.2632	3.2632	1.0197
O7	1.2252	3.6330	3.6330	2.3210	4.0311	2.3210		4.6420	4.6420	2.5396	5.0508	2.5396
O8	3.6330	1.2252	3.6330	2.3210	2.3210	4.0311	4.6420		4.6420	2.5396	2.5396	5.0508
O9	3.6330	3.6330	1.2252	4.0311	2.3210	2.3210	4.6420	4.6420		5.0508	2.5396	2.5396
H10	2.0707	2.0707	3.8256	1.0197	3.2632	3.2632	2.5396	2.5396	5.0508		4.1062	4.1062
H11	3.8256	2.0707	2.0707	3.2632	1.0197	3.2632	5.0508	2.5396	2.5396	4.1062		4.1062
H12	2.0707	3.8256	2.0707	3.2632	3.2632	1.0197	2.5396	5.0508	2.5396	4.1062	4.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.337	C1	N4	H10	116.332
C1	N6	C3	127.337	C1	N6	H12	116.332
C2	N4	H10	116.332	C2	N5	C3	127.337
C2	N5	H11	116.332	C3	N5	H11	116.332
C3	N6	H12	116.332	N4	C1	N6	112.663
N4	C1	O7	123.668	N4	C2	N5	112.663
N4	C2	O8	123.668	N5	C2	O8	123.668
N5	C3	N6	112.663	N5	C3	O9	123.668
N6	C1	O7	123.668	N6	C3	O9	123.668

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

using model chemistry: BLYP/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	0.706
2	C	0.706
3	C	0.706
4	N	-0.605
5	N	-0.605
6	N	-0.605
7	O	-0.447
8	O	-0.447
9	O	-0.447
10	H	0.347
11	H	0.347
12	H	0.347

<r²>	299.028
(<r²>)^1/2	17.292

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

using model chemistry: BLYP/6-31G*

States and conformations

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