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	hartrees
Energy at 0K	-276.646788
Energy at 298.15K	-276.651661
Nuclear repulsion energy	200.989750

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3310	3063	0.00
2	A₁'	1085	1003	0.00
3	A₁'	890	823	0.00
4	A₂'	1365	1263	0.00
5	A₂'	955	883	0.00
6	A₂"	818	757	6.06
7	A₂"	736	681	8.92
8	E'	3307	3059	2.80
8	E'	3307	3059	2.80
9	E'	1491	1380	0.48
9	E'	1491	1380	0.48
10	E'	1325	1226	57.28
10	E'	1325	1226	57.28
11	E'	1086	1005	8.04
11	E'	1086	1005	8.04
12	E'	633	586	7.00
12	E'	633	586	7.00
13	E"	948	877	0.00
13	E"	948	877	0.00
14	E"	298	275	0.00
14	E"	298	275	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.341
C2	1.161	-0.670
C3	-1.161	-0.670
N4	0.000	-1.475
N5	1.277	0.737
N6	-1.277	0.737
H7	0.000	2.456
H8	2.127	-1.228
H9	-2.127	-1.228

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.3226	2.3226	2.8155	1.4125	1.4125	1.1152	3.3353	3.3353
C2	2.3226		2.3226	1.4125	1.4125	2.8155	3.3353	1.1152	3.3353
C3	2.3226	2.3226		1.4125	2.8155	1.4125	3.3353	3.3353	1.1152
N4	2.8155	1.4125	1.4125		2.5540	2.5540	3.9307	2.1413	2.1413
N5	1.4125	1.4125	2.8155	2.5540		2.5540	2.1413	2.1413	3.9307
N6	1.4125	2.8155	1.4125	2.5540	2.5540		2.1413	3.9307	2.1413
H7	1.1152	3.3353	3.3353	3.9307	2.1413	2.1413		4.2541	4.2541
H8	3.3353	1.1152	3.3353	2.1413	2.1413	3.9307	4.2541		4.2541
H9	3.3353	3.3353	1.1152	2.1413	3.9307	2.1413	4.2541	4.2541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	110.604	C1	N6	C3	110.604
C2	N4	C3	110.604	N4	C2	N5	129.396
N4	C2	H8	115.302	N4	C3	N6	129.396
N4	C3	H9	115.302	N5	C1	N6	129.396
N5	C1	H7	115.302	N5	C2	H8	115.302
N6	C1	H7	115.302	N6	C3	H9	115.302

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

using model chemistry: BLYP/STO-3G

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	0.083
2	C	0.083
3	C	0.083
4	N	-0.190
5	N	-0.190
6	N	-0.190
7	H	0.108
8	H	0.108
9	H	0.108

<r²>	116.494
(<r²>)^1/2	10.793

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

using model chemistry: BLYP/STO-3G

States and conformations

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