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	hartrees
Energy at 0K	-280.282543
Energy at 298.15K	-280.288074
HF Energy	-280.282543
Nuclear repulsion energy	211.280623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3111	3064	0.00
2	A₁'	1150	1132	0.00
3	A₁'	976	961	0.00
4	A₂'	1369	1348	0.00
5	A₂'	1146	1128	0.00
6	A₂"	916	902	0.00
7	A₂"	741	730	28.58
8	E'	3106	3058	28.36
8	E'	3106	3058	28.43
9	E'	1535	1511	121.43
9	E'	1535	1511	121.45
10	E'	1402	1381	71.59
10	E'	1402	1381	71.72
11	E'	1163	1145	0.81
11	E'	1163	1145	0.80
12	E'	678	668	13.97
12	E'	678	668	13.99
13	E"	1009	994	0.00
13	E"	1009	994	0.00
14	E"	321	316	0.00
14	E"	321	316	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.297
C2	1.123	-0.648
C3	-1.123	-0.648
N4	0.000	-1.377
N5	1.193	0.689
N6	-1.193	0.689
H7	0.000	2.386
H8	2.066	-1.193
H9	-2.066	-1.193

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2464	2.2464	2.6741	1.3388	1.3388	1.0887	3.2354	3.2354
C2	2.2464		2.2464	1.3388	1.3388	2.6741	3.2354	1.0887	3.2354
C3	2.2464	2.2464		1.3388	2.6741	1.3388	3.2354	3.2354	1.0887
N4	2.6741	1.3388	1.3388		2.3852	2.3852	3.7628	2.0742	2.0742
N5	1.3388	1.3388	2.6741	2.3852		2.3852	2.0742	2.0742	3.7628
N6	1.3388	2.6741	1.3388	2.3852	2.3852		2.0742	3.7628	2.0742
H7	1.0887	3.2354	3.2354	3.7628	2.0742	2.0742		4.1321	4.1321
H8	3.2354	1.0887	3.2354	2.0742	2.0742	3.7628	4.1321		4.1321
H9	3.2354	3.2354	1.0887	2.0742	3.7628	2.0742	4.1321	4.1321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	114.058	C1	N6	C3	114.058
C2	N4	C3	114.058	N4	C2	N5	125.942
N4	C2	H8	117.029	N4	C3	N6	125.942
N4	C3	H9	117.029	N5	C1	N6	125.942
N5	C1	H7	117.029	N5	C2	H8	117.029
N6	C1	H7	117.029	N6	C3	H9	117.029

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

using model chemistry: B97D3/aug-cc-pVTZ

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	-0.065
2	C	-0.065
3	C	-0.065
4	N	-0.319
5	N	-0.319
6	N	-0.319
7	H	0.383
8	H	0.383
9	H	0.383

<r²>	108.912
(<r²>)^1/2	10.436

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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