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	hartrees
Energy at 0K	-280.183717
Energy at 298.15K	-280.189207
HF Energy	-280.183717
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3133	3072	0.00
2	A₁'	1149	1126	0.00
3	A₁'	981	962	0.00
4	A₂'	1385	1357	0.00
5	A₂'	1176	1153	0.00
6	A₂"	904	886	0.19
7	A₂"	741	727	28.43
8	E'	3127	3066	41.48
8	E'	3127	3066	41.54
9	E'	1555	1524	107.58
9	E'	1555	1524	107.63
10	E'	1414	1386	74.78
10	E'	1414	1386	74.81
11	E'	1172	1149	0.22
11	E'	1172	1149	0.23
12	E'	679	666	15.69
12	E'	679	666	15.68
13	E"	1000	980	0.00
13	E"	1000	980	0.00
14	E"	321	314	0.00
14	E"	321	314	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.299
C2	1.125	-0.650
C3	-1.125	-0.650
N4	0.000	-1.386
N5	1.200	0.693
N6	-1.200	0.693
H7	0.000	2.392
H8	2.072	-1.196
H9	-2.072	-1.196

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2501	2.2501	2.6851	1.3447	1.3447	1.0929	3.2429	3.2429
C2	2.2501		2.2501	1.3447	1.3447	2.6851	3.2429	1.0929	3.2429
C3	2.2501	2.2501		1.3447	2.6851	1.3447	3.2429	3.2429	1.0929
N4	2.6851	1.3447	1.3447		2.4007	2.4007	3.7780	2.0802	2.0802
N5	1.3447	1.3447	2.6851	2.4007		2.4007	2.0802	2.0802	3.7780
N6	1.3447	2.6851	1.3447	2.4007	2.4007		2.0802	3.7780	2.0802
H7	1.0929	3.2429	3.2429	3.7780	2.0802	2.0802		4.1431	4.1431
H8	3.2429	1.0929	3.2429	2.0802	2.0802	3.7780	4.1431		4.1431
H9	3.2429	3.2429	1.0929	2.0802	3.7780	2.0802	4.1431	4.1431

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	116.693	C1	N6	C3	116.693
C2	N4	C3	116.693	N4	C2	N5	123.307
N4	C2	H8	118.346	N4	C3	N6	123.307
N4	C3	H9	118.346	N5	C1	N6	123.308
N5	C1	H7	118.346	N5	C2	H8	118.346
N6	C1	H7	118.346	N6	C3	H9	118.346

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

using model chemistry: B97D3/6-31G*

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	0.168
2	C	0.168
3	C	0.168
4	N	-0.344
5	N	-0.344
6	N	-0.344
7	H	0.176
8	H	0.176
9	H	0.176

<r²>	109.159
(<r²>)^1/2	10.448

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

using model chemistry: B97D3/6-31G*

States and conformations

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