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	hartrees
Energy at 0K	-280.086930
Energy at 298.15K	-280.092562
HF Energy	-279.803282
Nuclear repulsion energy	211.402780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3234	3070	0.00
2	A₁'	1160	1101	0.00
3	A₁'	1013	961	0.00
4	A₂'	1425	1353	0.00
5	A₂'	1213	1152	0.00
6	A₂"	941	893	0.15
7	A₂"	761	723	32.12
8	E'	3229	3065	27.19
8	E'	3229	3065	27.20
9	E'	1616	1534	111.03
9	E'	1616	1534	111.05
10	E'	1460	1386	72.45
10	E'	1460	1386	72.45
11	E'	1207	1146	0.19
11	E'	1207	1146	0.19
12	E'	692	657	17.80
12	E'	692	657	17.80
13	E"	1039	986	0.00
13	E"	1039	986	0.00
14	E"	353	335	0.00
14	E"	353	335	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	-1.378
N5	1.193	0.689
N6	-1.193	0.689
H7	0.000	2.381
H8	2.062	-1.191
H9	-2.062	-1.191

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2430	2.2430	2.6728	1.3383	1.3383	1.0865	3.2299	3.2299
C2	2.2430		2.2430	1.3383	1.3383	2.6728	3.2299	1.0864	3.2299
C3	2.2430	2.2430		1.3383	2.6728	1.3383	3.2299	3.2299	1.0864
N4	2.6728	1.3383	1.3383		2.3864	2.3864	3.7593	2.0709	2.0709
N5	1.3383	1.3383	2.6728	2.3864		2.3864	2.0709	2.0709	3.7593
N6	1.3383	2.6728	1.3383	2.3864	2.3864		2.0709	3.7593	2.0709
H7	1.0865	3.2299	3.2299	3.7593	2.0709	2.0709		4.1248	4.1248
H8	3.2299	1.0864	3.2299	2.0709	2.0709	3.7593	4.1248		4.1248
H9	3.2299	3.2299	1.0864	2.0709	3.7593	2.0709	4.1248	4.1248

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.855	C1	N6	C3	113.855
C2	N4	C3	113.855	N4	C2	N5	126.145
N4	C2	H8	116.928	N4	C3	N6	126.145
N4	C3	H9	116.928	N5	C1	N6	126.145
N5	C1	H7	116.928	N5	C2	H8	116.928
N6	C1	H7	116.928	N6	C3	H9	116.928

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

using model chemistry: B2PLYP/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	0.220
2	C	0.220
3	C	0.220
4	N	-0.420
5	N	-0.420
6	N	-0.420
7	H	0.200
8	H	0.200
9	H	0.200

<r²>	108.548
(<r²>)^1/2	10.419

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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