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	hartrees
Energy at 0K	-48.460457
Energy at 298.15K	-48.466070
Nuclear repulsion energy	106.673876

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3168	3071	0.00
2	A₁'	1141	1106	0.00
3	A₁'	989	958	0.00
4	A₂'	1406	1363	0.00
5	A₂'	1157	1121	0.00
6	A₂"	937	909	0.37
7	A₂"	752	729	30.27
8	E'	3163	3066	36.45
8	E'	3163	3066	36.49
9	E'	1582	1534	132.23
9	E'	1582	1534	132.21
10	E'	1434	1390	83.95
10	E'	1434	1390	83.97
11	E'	1183	1147	1.05
11	E'	1183	1147	1.05
12	E'	682	661	14.88
12	E'	682	661	14.88
13	E"	1035	1003	0.00
13	E"	1035	1003	0.00
14	E"	354	343	0.00
14	E"	354	343	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.302
C2	1.128	-0.651
C3	-1.128	-0.651
N4	0.000	-1.385
N5	1.199	0.692
N6	-1.199	0.692
H7	0.000	2.393
H8	2.073	-1.197
H9	-2.073	-1.197

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2554	2.2554	2.6868	1.3453	1.3453	1.0912	3.2466	3.2466
C2	2.2554		2.2554	1.3453	1.3453	2.6868	3.2466	1.0912	3.2466
C3	2.2554	2.2554		1.3453	2.6868	1.3453	3.2466	3.2466	1.0912
N4	2.6868	1.3453	1.3453		2.3982	2.3982	3.7780	2.0812	2.0812
N5	1.3453	1.3453	2.6868	2.3982		2.3982	2.0812	2.0812	3.7780
N6	1.3453	2.6868	1.3453	2.3982	2.3982		2.0812	3.7780	2.0812
H7	1.0912	3.2466	3.2466	3.7780	2.0812	2.0812		4.1455	4.1455
H8	3.2466	1.0912	3.2466	2.0812	2.0812	3.7780	4.1455		4.1455
H9	3.2466	3.2466	1.0912	2.0812	3.7780	2.0812	4.1455	4.1455

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.914	C1	N6	C3	113.914
C2	N4	C3	113.914	N4	C2	N5	126.086
N4	C2	H8	116.957	N4	C3	N6	126.086
N4	C3	H9	116.957	N5	C1	N6	126.086
N5	C1	H7	116.957	N5	C2	H8	116.957
N6	C1	H7	116.957	N6	C3	H9	116.957

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

using model chemistry: B3LYP/CEP-121G*

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	-0.230
2	C	-0.230
3	C	-0.230
4	N	0.034
5	N	0.034
6	N	0.034
7	H	0.196
8	H	0.196
9	H	0.196

<r²>	87.919
(<r²>)^1/2	9.377

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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