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	hartrees
Energy at 0K	-278.788621
Energy at 298.15K	-278.794575
Nuclear repulsion energy	215.126789

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3343	3037	0.00
2	A₁'	1250	1135	0.00
3	A₁'	1107	1006	0.00
4	A₂'	1516	1377	0.00
5	A₂'	1147	1042	0.00
6	A₂"	1086	987	1.09
7	A₂"	793	720	43.25
8	E'	3338	3033	27.67
8	E'	3338	3033	27.67
9	E'	1787	1623	252.16
9	E'	1787	1623	252.16
10	E'	1567	1424	110.27
10	E'	1567	1424	110.27
11	E'	1298	1179	1.49
11	E'	1298	1179	1.49
12	E'	750	681	17.62
12	E'	750	681	17.62
13	E"	1182	1074	0.00
13	E"	1182	1074	0.00
14	E"	413	376	0.00
14	E"	413	376	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.276
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.349
N5	1.168	0.675
N6	-1.168	0.675
H7	0.000	2.350
H8	2.036	-1.175
H9	-2.036	-1.175

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2106	2.2106	2.6254	1.3142	1.3142	1.0742	3.1864	3.1864
C2	2.2106		2.2106	1.3142	1.3142	2.6254	3.1864	1.0742	3.1864
C3	2.2106	2.2106		1.3142	2.6254	1.3142	3.1864	3.1864	1.0742
N4	2.6254	1.3142	1.3142		2.3368	2.3368	3.6996	2.0430	2.0430
N5	1.3142	1.3142	2.6254	2.3368		2.3368	2.0430	2.0430	3.6996
N6	1.3142	2.6254	1.3142	2.3368	2.3368		2.0430	3.6996	2.0430
H7	1.0742	3.1864	3.1864	3.6996	2.0430	2.0430		4.0711	4.0711
H8	3.1864	1.0742	3.1864	2.0430	2.0430	3.6996	4.0711		4.0711
H9	3.1864	3.1864	1.0742	2.0430	3.6996	2.0430	4.0711	4.0711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.496	C1	N6	C3	114.496
C2	N4	C3	114.496	N4	C2	N5	125.504
N4	C2	H8	117.248	N4	C3	N6	125.504
N4	C3	H9	117.248	N5	C1	N6	125.504
N5	C1	H7	117.248	N5	C2	H8	117.248
N6	C1	H7	117.248	N6	C3	H9	117.248

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)

using model chemistry: HF/6-311+G(3df,2p)

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	0.973
2	C	0.973
3	C	0.973
4	N	-1.126
5	N	-1.126
6	N	-1.126
7	H	0.153
8	H	0.153
9	H	0.153

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C3H3N3 (1,3,5-Triazine)

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃H₃N₃ (1,3,5-Triazine)