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	hartrees
Energy at 0K	-280.460413
Energy at 298.15K	-280.466068
Nuclear repulsion energy	212.499175

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3064	0.00
2	A₁'	1160	1122	0.00
3	A₁'	1013	980	0.00
4	A₂'	1405	1358	0.00
5	A₂'	1169	1130	0.00
6	A₂"	953	922	0.01
7	A₂"	757	732	31.30
8	E'	3163	3059	20.14
8	E'	3163	3059	20.15
9	E'	1595	1543	142.10
9	E'	1595	1543	142.10
10	E'	1445	1398	68.03
10	E'	1445	1398	68.03
11	E'	1198	1158	1.12
11	E'	1198	1158	1.12
12	E'	694	671	15.45
12	E'	694	671	15.45
13	E"	1046	1012	0.00
13	E"	1046	1012	0.00
14	E"	350	338	0.00
14	E"	350	338	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.292
C2	1.119	-0.646
C3	-1.119	-0.646
N4	0.000	-1.367
N5	1.183	0.683
N6	-1.183	0.683
H7	0.000	2.376
H8	2.058	-1.188
H9	-2.058	-1.188

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2379	2.2379	2.6586	1.3308	1.3308	1.0841	3.2226	3.2226
C2	2.2379		2.2379	1.3308	1.3308	2.6586	3.2226	1.0841	3.2226
C3	2.2379	2.2379		1.3308	2.6586	1.3308	3.2226	3.2226	1.0841
N4	2.6586	1.3308	1.3308		2.3668	2.3668	3.7426	2.0655	2.0655
N5	1.3308	1.3308	2.6586	2.3668		2.3668	2.0655	2.0655	3.7426
N6	1.3308	2.6586	1.3308	2.3668	2.3668		2.0655	3.7426	2.0655
H7	1.0841	3.2226	3.2226	3.7426	2.0655	2.0655		4.1156	4.1156
H8	3.2226	1.0841	3.2226	2.0655	2.0655	3.7426	4.1156		4.1156
H9	3.2226	3.2226	1.0841	2.0655	3.7426	2.0655	4.1156	4.1156

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.446	C1	N6	C3	114.446
C2	N4	C3	114.446	N4	C2	N5	125.554
N4	C2	H8	117.223	N4	C3	N6	125.554
N4	C3	H9	117.223	N5	C1	N6	125.554
N5	C1	H7	117.223	N5	C2	H8	117.223
N6	C1	H7	117.223	N6	C3	H9	117.223

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

using model chemistry: B3LYP/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	0.689
2	C	0.689
3	C	0.689
4	N	-0.861
5	N	-0.861
6	N	-0.861
7	H	0.172
8	H	0.172
9	H	0.172

<r²>	108.046
(<r²>)^1/2	10.394

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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