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	hartrees
Energy at 0K	-278.700755
Energy at 298.15K	-278.706708
Nuclear repulsion energy	214.552023

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3378	3049	0.00
2	A₁'	1251	1129	0.00
3	A₁'	1116	1008	0.00
4	A₂'	1517	1369	0.00
5	A₂'	1177	1062	0.00
6	A₂"	1077	972	4.11
7	A₂"	800	722	52.06
8	E'	3372	3044	35.48
8	E'	3372	3044	35.48
9	E'	1808	1632	238.09
9	E'	1808	1632	238.09
10	E'	1575	1422	104.43
10	E'	1575	1422	104.43
11	E'	1308	1181	1.13
11	E'	1308	1181	1.13
12	E'	751	678	21.31
12	E'	751	678	21.31
13	E"	1175	1061	0.00
13	E"	1175	1061	0.00
14	E"	418	378	0.00
14	E"	418	378	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.279
C2	1.108	-0.640
C3	-1.108	-0.640
N4	0.000	-1.353
N5	1.172	0.677
N6	-1.172	0.677
H7	0.000	2.355
H8	2.039	-1.177
H9	-2.039	-1.177

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2160	2.2160	2.6327	1.3179	1.3179	1.0755	3.1930	3.1930
C2	2.2160		2.2160	1.3179	1.3179	2.6327	3.1930	1.0755	3.1930
C3	2.2160	2.2160		1.3179	2.6327	1.3179	3.1930	3.1930	1.0755
N4	2.6327	1.3179	1.3179		2.3441	2.3441	3.7083	2.0470	2.0470
N5	1.3179	1.3179	2.6327	2.3441		2.3441	2.0470	2.0470	3.7083
N6	1.3179	2.6327	1.3179	2.3441	2.3441		2.0470	3.7083	2.0470
H7	1.0755	3.1930	3.1930	3.7083	2.0470	2.0470		4.0789	4.0789
H8	3.1930	1.0755	3.1930	2.0470	2.0470	3.7083	4.0789		4.0789
H9	3.1930	3.1930	1.0755	2.0470	3.7083	2.0470	4.0789	4.0789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.429	C1	N6	C3	114.429
C2	N4	C3	114.429	N4	C2	N5	125.571
N4	C2	H8	117.214	N4	C3	N6	125.571
N4	C3	H9	117.214	N5	C1	N6	125.571
N5	C1	H7	117.214	N5	C2	H8	117.214
N6	C1	H7	117.214	N6	C3	H9	117.214

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

using model chemistry: HF/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	CHELPG
1	C	0.345	0.975
2	C	0.345	0.974
3	C	0.345	0.974
4	N	-0.524	-0.958
5	N	-0.524	-0.957
6	N	-0.524	-0.957
7	H	0.179	-0.018
8	H	0.179	-0.017
9	H	0.179	-0.017

<r²>	106.168
(<r²>)^1/2	10.304

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

using model chemistry: HF/6-31G**

States and conformations

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