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	hartrees
Energy at 0K	-280.276773
Energy at 298.15K	-280.282294
HF Energy	-280.276773
Nuclear repulsion energy	211.320484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3107	3067	0.00
2	A₁'	1151	1136	0.00
3	A₁'	979	966	0.00
4	A₂'	1372	1354	0.00
5	A₂'	1150	1135	0.00
6	A₂"	915	903	0.00
7	A₂"	739	730	28.58
8	E'	3102	3061	28.53
8	E'	3102	3061	28.47
9	E'	1538	1518	123.10
9	E'	1538	1518	123.12
10	E'	1405	1387	70.24
10	E'	1405	1387	70.15
11	E'	1165	1150	0.80
11	E'	1165	1150	0.79
12	E'	680	671	13.93
12	E'	680	671	13.94
13	E"	1009	996	0.00
13	E"	1009	996	0.00
14	E"	319	315	0.00
14	E"	319	315	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.297
C2	1.123	-0.648
C3	-1.123	-0.648
N4	0.000	-1.377
N5	1.192	0.688
N6	-1.192	0.688
H7	0.000	2.386
H8	2.066	-1.193
H9	-2.066	-1.193

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2464	2.2464	2.6735	1.3385	1.3385	1.0889	3.2356	3.2356
C2	2.2464		2.2464	1.3385	1.3385	2.6735	3.2356	1.0889	3.2356
C3	2.2464	2.2464		1.3385	2.6735	1.3385	3.2356	3.2356	1.0889
N4	2.6735	1.3385	1.3385		2.3842	2.3842	3.7625	2.0744	2.0744
N5	1.3385	1.3385	2.6735	2.3842		2.3842	2.0744	2.0744	3.7624
N6	1.3385	2.6735	1.3385	2.3842	2.3842		2.0744	3.7624	2.0744
H7	1.0889	3.2356	3.2356	3.7625	2.0744	2.0744		4.1326	4.1326
H8	3.2356	1.0889	3.2356	2.0744	2.0744	3.7624	4.1326		4.1326
H9	3.2356	3.2356	1.0889	2.0744	3.7624	2.0744	4.1326	4.1326

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.847	C1	N6	C3	116.847
C2	N4	C3	116.847	N4	C2	N5	123.153
N4	C2	H8	118.424	N4	C3	N6	123.153
N4	C3	H9	118.424	N5	C1	N6	123.153
N5	C1	H7	118.424	N5	C2	H8	118.424
N6	C1	H7	118.424	N6	C3	H9	118.424

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

using model chemistry: B97D3/6-311+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	0.718
2	C	0.718
3	C	0.718
4	N	-0.849
5	N	-0.849
6	N	-0.849
7	H	0.131
8	H	0.131
9	H	0.131

<r²>	108.892
(<r²>)^1/2	10.435

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

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