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	hartrees
Energy at 0K	-280.368702
Energy at 298.15K	-280.374339
Nuclear repulsion energy	211.556838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3186	3062	0.00
2	A₁'	1157	1112	0.00
3	A₁'	1014	974	0.00
4	A₂'	1409	1354	0.00
5	A₂'	1196	1149	0.00
6	A₂"	945	908	0.46
7	A₂"	759	729	29.58
8	E'	3181	3056	29.47
8	E'	3181	3056	29.46
9	E'	1610	1547	127.79
9	E'	1610	1547	127.78
10	E'	1449	1392	69.08
10	E'	1449	1392	69.08
11	E'	1203	1156	0.39
11	E'	1203	1156	0.39
12	E'	692	665	17.39
12	E'	692	665	17.39
13	E"	1038	998	0.00
13	E"	1038	998	0.00
14	E"	351	338	0.00
14	E"	351	338	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.295
C2	1.121	-0.647
C3	-1.121	-0.647
N4	0.000	-1.376
N5	1.191	0.688
N6	-1.191	0.688
H7	0.000	2.383
H8	2.064	-1.191
H9	-2.064	-1.191

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2422	2.2422	2.6703	1.3370	1.3370	1.0884	3.2309	3.2309
C2	2.2422		2.2422	1.3370	1.3370	2.6703	3.2309	1.0884	3.2309
C3	2.2422	2.2422		1.3370	2.6703	1.3370	3.2309	3.2309	1.0884
N4	2.6703	1.3370	1.3370		2.3830	2.3830	3.7587	2.0719	2.0719
N5	1.3370	1.3370	2.6703	2.3830		2.3830	2.0719	2.0719	3.7587
N6	1.3370	2.6703	1.3370	2.3830	2.3830		2.0719	3.7587	2.0719
H7	1.0884	3.2309	3.2309	3.7587	2.0719	2.0719		4.1273	4.1273
H8	3.2309	1.0884	3.2309	2.0719	2.0719	3.7587	4.1273		4.1273
H9	3.2309	3.2309	1.0884	2.0719	3.7587	2.0719	4.1273	4.1273

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.962	C1	N6	C3	113.962
C2	N4	C3	113.962	N4	C2	N5	126.038
N4	C2	H8	116.981	N4	C3	N6	126.038
N4	C3	H9	116.981	N5	C1	N6	126.038
N5	C1	H7	116.981	N5	C2	H8	116.981
N6	C1	H7	116.981	N6	C3	H9	116.981

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	0.243
2	C	0.243
3	C	0.243
4	N	-0.374
5	N	-0.374
6	N	-0.374
7	H	0.131
8	H	0.131
9	H	0.131

<r²>	108.304
(<r²>)^1/2	10.407

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

using model chemistry: B3LYP/6-31G**

States and conformations

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