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	hartrees
Energy at 0K	-280.070273
Energy at 298.15K	-280.075915
Nuclear repulsion energy	212.319477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3222	3064	0.00
2	A₁'	1167	1110	0.00
3	A₁'	1030	979	0.00
4	A₂'	1415	1346	0.00
5	A₂'	1241	1180	0.00
6	A₂"	952	906	0.33
7	A₂"	763	725	32.26
8	E'	3216	3059	29.93
8	E'	3216	3059	29.90
9	E'	1648	1567	141.25
9	E'	1648	1567	141.26
10	E'	1466	1395	64.22
10	E'	1466	1395	64.22
11	E'	1224	1164	0.53
11	E'	1224	1164	0.53
12	E'	695	661	17.75
12	E'	695	661	17.75
13	E"	1047	995	0.00
13	E"	1047	995	0.00
14	E"	349	332	0.00
14	E"	349	332	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.289
C2	1.116	-0.644
C3	-1.116	-0.644
N4	0.000	-1.371
N5	1.188	0.686
N6	-1.188	0.686
H7	0.000	2.377
H8	2.059	-1.189
H9	-2.059	-1.189

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2318	2.2318	2.6598	1.3319	1.3319	1.0886	3.2210	3.2210
C2	2.2318		2.2318	1.3319	1.3319	2.6598	3.2210	1.0886	3.2210
C3	2.2318	2.2318		1.3319	2.6598	1.3319	3.2210	3.2210	1.0886
N4	2.6598	1.3319	1.3319		2.3752	2.3752	3.7485	2.0668	2.0668
N5	1.3319	1.3319	2.6598	2.3752		2.3752	2.0668	2.0668	3.7485
N6	1.3319	2.6598	1.3319	2.3752	2.3752		2.0668	3.7485	2.0668
H7	1.0886	3.2210	3.2210	3.7485	2.0668	2.0668		4.1174	4.1174
H8	3.2210	1.0886	3.2210	2.0668	2.0668	3.7485	4.1174		4.1174
H9	3.2210	3.2210	1.0886	2.0668	3.7485	2.0668	4.1174	4.1174

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.831	C1	N6	C3	113.831
C2	N4	C3	113.831	N4	C2	N5	126.169
N4	C2	H8	116.915	N4	C3	N6	126.169
N4	C3	H9	116.915	N5	C1	N6	126.169
N5	C1	H7	116.916	N5	C2	H8	116.916
N6	C1	H7	116.916	N6	C3	H9	116.916

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

using model chemistry: HSEh1PBE/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	0.168
2	C	0.168
3	C	0.168
4	N	-0.371
5	N	-0.371
6	N	-0.371
7	H	0.203
8	H	0.203
9	H	0.203

<r²>	107.634
(<r²>)^1/2	10.375

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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