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	hartrees
Energy at 0K	-280.277658
Energy at 298.15K	-280.283285
Nuclear repulsion energy	212.864422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3181	3046	0.00
2	A₁'	1160	1111	0.00
3	A₁'	1018	975	0.00
4	A₂'	1398	1339	0.00
5	A₂'	1218	1167	0.00
6	A₂"	957	916	0.57
7	A₂"	762	729	28.38
8	E'	3175	3041	28.68
8	E'	3175	3041	28.65
9	E'	1629	1560	143.58
9	E'	1629	1560	143.49
10	E'	1451	1390	58.26
10	E'	1451	1390	58.36
11	E'	1212	1161	0.36
11	E'	1212	1161	0.36
12	E'	682	653	18.53
12	E'	682	653	18.56
13	E"	1052	1008	0.00
13	E"	1052	1008	0.00
14	E"	341	327	0.00
14	E"	341	327	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.285
C2	1.113	-0.643
C3	-1.113	-0.643
N4	0.000	-1.368
N5	1.184	0.684
N6	-1.184	0.684
H7	0.000	2.372
H8	2.054	-1.186
H9	-2.054	-1.186

	C1	C2	C3	N4	N5	N6	H7	H8	H9
C1		2.2258	2.2258	2.6528	1.3283	1.3283	1.0870	3.2135	3.2135
C2	2.2258		2.2258	1.3283	1.3283	2.6528	3.2135	1.0870	3.2135
C3	2.2258	2.2258		1.3283	2.6528	1.3283	3.2135	3.2135	1.0870
N4	2.6528	1.3283	1.3283		2.3690	2.3690	3.7398	2.0623	2.0623
N5	1.3283	1.3283	2.6528	2.3690		2.3690	2.0623	2.0623	3.7398
N6	1.3283	2.6528	1.3283	2.3690	2.3690		2.0623	3.7398	2.0623
H7	1.0870	3.2135	3.2135	3.7398	2.0623	2.0623		4.1086	4.1086
H8	3.2135	1.0870	3.2135	2.0623	2.0623	3.7398	4.1086		4.1086
H9	3.2135	3.2135	1.0870	2.0623	3.7398	2.0623	4.1086	4.1086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C2	113.820	C1	N6	C3	113.820
C2	N4	C3	113.820	N4	C2	N5	126.180
N4	C2	H8	116.910	N4	C3	N6	126.180
N4	C3	H9	116.910	N5	C1	N6	126.180
N5	C1	H7	116.910	N5	C2	H8	116.910
N6	C1	H7	116.910	N6	C3	H9	116.910

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

using model chemistry: B1B95/6-31G(2df,p)

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	0.117
2	C	0.117
3	C	0.117
4	N	-0.264
5	N	-0.264
6	N	-0.264
7	H	0.147
8	H	0.147
9	H	0.147

<r²>	106.929
(<r²>)^1/2	10.341

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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