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	hartrees
Energy at 0K	-506.017462
Energy at 298.15K	-506.024629
HF Energy	-506.017462
Nuclear repulsion energy	445.360976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3575	3523	0.00
2	A₁'	1795	1769	0.00
3	A₁'	964	950	0.00
4	A₁'	644	635	0.00
5	A₂'	1361	1341	0.00
6	A₂'	1131	1114	0.00
7	A₂'	620	611	0.00
8	A₂"	705	695	45.66
9	A₂"	633	624	285.86
10	A₂"	119	117	1.84
11	E'	3572	3521	135.66
11	E'	3572	3521	135.65
12	E'	1771	1746	920.51
12	E'	1771	1746	920.94
13	E'	1409	1389	159.36
13	E'	1409	1389	159.45
14	E'	1373	1354	239.53
14	E'	1373	1354	239.40
15	E'	998	984	18.26
15	E'	998	984	18.29
16	E'	506	499	29.49
16	E'	506	499	29.46
17	E'	380	375	20.26
17	E'	380	375	20.27
18	E"	714	704	0.00
18	E"	714	704	0.00
19	E"	552	544	0.00
19	E"	552	544	0.00
20	E"	133	131	0.00
20	E"	133	131	0.00

Atom	x (Å)	y (Å)
C1	1.249	0.721
C2	-1.249	0.721
C3	0.000	-1.443
N4	0.000	1.342
N5	-1.162	-0.671
N6	1.162	-0.671
O7	2.299	1.327
O8	-2.299	1.327
O9	0.000	-2.655
H10	0.000	2.354
H11	-2.039	-1.177
H12	2.039	-1.177

	C1	C2	C3	N4	N5	N6	O7	O8	O9	H10	H11	H12
C1		2.4985	2.4985	1.3950	2.7845	1.3950	1.2124	3.5999	3.5999	2.0559	3.7966	2.0559
C2	2.4985		2.4985	1.3950	1.3950	2.7845	3.5999	1.2124	3.5999	2.0559	2.0559	3.7966
C3	2.4985	2.4985		2.7845	1.3950	1.3950	3.5999	3.5999	1.2124	3.7966	2.0559	2.0559
N4	1.3950	1.3950	2.7845		2.3243	2.3243	2.2993	2.2993	3.9969	1.0121	3.2406	3.2406
N5	2.7845	1.3950	1.3950	2.3243		2.3243	3.9969	2.2993	2.2993	3.2406	1.0121	3.2406
N6	1.3950	2.7845	1.3950	2.3243	2.3243		2.2993	3.9969	2.2993	3.2406	3.2406	1.0121
O7	1.2124	3.5999	3.5999	2.2993	3.9969	2.2993		4.5985	4.5985	2.5180	5.0090	2.5180
O8	3.5999	1.2124	3.5999	2.2993	2.2993	3.9969	4.5985		4.5985	2.5180	2.5180	5.0090
O9	3.5999	3.5999	1.2124	3.9969	2.2993	2.2993	4.5985	4.5985		5.0090	2.5180	2.5180
H10	2.0559	2.0559	3.7966	1.0121	3.2406	3.2406	2.5180	2.5180	5.0090		4.0774	4.0774
H11	3.7966	2.0559	2.0559	3.2406	1.0121	3.2406	5.0090	2.5180	2.5180	4.0774		4.0774
H12	2.0559	3.7966	2.0559	3.2406	3.2406	1.0121	2.5180	5.0090	2.5180	4.0774	4.0774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N4	C2	127.160	C1	N4	H10	116.420
C1	N6	C3	127.160	C1	N6	H12	116.420
C2	N4	H10	116.420	C2	N5	C3	127.160
C2	N5	H11	116.420	C3	N5	H11	116.420
C3	N6	H12	116.420	N4	C1	N6	112.840
N4	C1	O7	123.580	N4	C2	N5	112.840
N4	C2	O8	123.580	N5	C2	O8	123.580
N5	C3	N6	112.840	N5	C3	O9	123.580
N6	C1	O7	123.580	N6	C3	O9	123.580

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

using model chemistry: B97D3/TZVP

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	0.244
2	C	0.244
3	C	0.244
4	N	-0.223
5	N	-0.223
6	N	-0.223
7	O	-0.303
8	O	-0.303
9	O	-0.303
10	H	0.282
11	H	0.282
12	H	0.282

<r²>	295.317
(<r²>)^1/2	17.185

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

using model chemistry: B97D3/TZVP

States and conformations

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