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	hartrees
Energy at 0K	-280.289772
Energy at 298.15K	-280.295374
Nuclear repulsion energy	208.417776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3256	3130	0.00
2	A₁'	1137	1093	0.00
3	A₁'	956	919	0.00
4	A₂'	1411	1356	0.00
5	A₂'	1141	1096	0.00
6	A₂"	936	900	4.33
7	A₂"	772	742	35.13
8	E'	3249	3123	15.13
8	E'	3249	3123	15.13
9	E'	1533	1473	74.40
9	E'	1533	1473	74.39
10	E'	1431	1376	81.22
10	E'	1431	1376	81.22
11	E'	1152	1107	0.68
11	E'	1152	1107	0.69
12	E'	675	649	15.44
12	E'	675	649	15.44
13	E"	1016	977	0.00
13	E"	1016	977	0.00
14	E"	366	352	0.00
14	E"	366	352	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.324
C2	1.147	-0.662
C3	-1.147	-0.662
N4	0.000	-1.391
N5	1.204	0.695
N6	-1.204	0.695
H7	0.000	2.409
H8	2.086	-1.205
H9	-2.086	-1.205

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2941	2.2941	2.7151	1.3588	1.3588	1.0846	3.2786	3.2786
C2	2.2941		2.2941	1.3588	1.3588	2.7151	3.2786	1.0846	3.2786
C3	2.2941	2.2941		1.3588	2.7151	1.3588	3.2786	3.2786	1.0846
N4	2.7151	1.3588	1.3588		2.4086	2.4086	3.7997	2.0946	2.0946
N5	1.3588	1.3588	2.7151	2.4086		2.4086	2.0946	2.0946	3.7997
N6	1.3588	2.7151	1.3588	2.4086	2.4086		2.0946	3.7997	2.0946
H7	1.0846	3.2786	3.2786	3.7997	2.0946	2.0946		4.1727	4.1727
H8	3.2786	1.0846	3.2786	2.0946	2.0946	3.7997	4.1727		4.1727
H9	3.2786	3.2786	1.0846	2.0946	3.7997	2.0946	4.1727	4.1727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	115.169	C1	N6	C3	115.169
C2	N4	C3	115.169	N4	C2	N5	124.831
N4	C2	H8	117.585	N4	C3	N6	124.831
N4	C3	H9	117.585	N5	C1	N6	124.831
N5	C1	H7	117.585	N5	C2	H8	117.585
N6	C1	H7	117.585	N6	C3	H9	117.585

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

using model chemistry: B3LYP/LANL2DZ

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	-0.018
5	N	-0.018
6	N	-0.018
7	H	0.261
8	H	0.261
9	H	0.261

<r²>	111.843
(<r²>)^1/2	10.576

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

using model chemistry: B3LYP/LANL2DZ

States and conformations

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