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	hartrees
Energy at 0K	-48.448982
Energy at 298.15K	-48.454581
Nuclear repulsion energy	106.301251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3189	3079	0.00
2	A₁'	1137	1098	0.00
3	A₁'	995	961	0.00
4	A₂'	1396	1349	0.00
5	A₂'	1195	1154	0.00
6	A₂"	946	913	2.18
7	A₂"	748	722	34.23
8	E'	3182	3073	34.18
8	E'	3182	3073	34.18
9	E'	1594	1539	136.23
9	E'	1594	1539	136.25
10	E'	1432	1383	75.03
10	E'	1432	1383	75.01
11	E'	1190	1149	1.23
11	E'	1190	1149	1.23
12	E'	681	657	14.63
12	E'	681	657	14.62
13	E"	1045	1009	0.00
13	E"	1045	1009	0.00
14	E"	352	340	0.00
14	E"	352	340	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.305
C2	1.130	-0.652
C3	-1.130	-0.652
N4	0.000	-1.391
N5	1.205	0.695
N6	-1.205	0.695
H7	0.000	2.401
H8	2.080	-1.201
H9	-2.080	-1.201

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2601	2.2601	2.6958	1.3499	1.3499	1.0964	3.2561	3.2561
C2	2.2601		2.2601	1.3499	1.3499	2.6958	3.2561	1.0964	3.2561
C3	2.2601	2.2601		1.3499	2.6958	1.3499	3.2561	3.2561	1.0964
N4	2.6958	1.3499	1.3499		2.4090	2.4090	3.7921	2.0882	2.0882
N5	1.3499	1.3499	2.6958	2.4090		2.4090	2.0882	2.0882	3.7921
N6	1.3499	2.6958	1.3499	2.4090	2.4090		2.0882	3.7921	2.0882
H7	1.0964	3.2561	3.2561	3.7921	2.0882	2.0882		4.1591	4.1591
H8	3.2561	1.0964	3.2561	2.0882	2.0882	3.7921	4.1591		4.1591
H9	3.2561	3.2561	1.0964	2.0882	3.7921	2.0882	4.1591	4.1591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.676	C1	N6	C3	113.676
C2	N4	C3	113.676	N4	C2	N5	126.324
N4	C2	H8	116.838	N4	C3	N6	126.324
N4	C3	H9	116.838	N5	C1	N6	126.324
N5	C1	H7	116.838	N5	C2	H8	116.838
N6	C1	H7	116.838	N6	C3	H9	116.838

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

using model chemistry: B3LYP/CEP-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	-0.504
2	C	-0.504
3	C	-0.504
4	N	0.230
5	N	0.230
6	N	0.230
7	H	0.274
8	H	0.274
9	H	0.274

<r²>	88.272
(<r²>)^1/2	9.395

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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