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	hartrees
Energy at 0K	-1659.209490
Energy at 298.15K	-1659.211912
HF Energy	-1659.209490
Nuclear repulsion energy	638.689344

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1270	1254	0.00
2	A₁'	954	941	0.00
3	A₁'	393	388	0.00
4	A₂'	1190	1175	0.00
5	A₂'	497	490	0.00
6	A₂"	783	773	10.51
7	A₂"	134	132	0.00
8	E'	1475	1456	586.25
8	E'	1475	1456	586.04
9	E'	1246	1230	339.30
9	E'	1246	1230	339.33
10	E'	838	827	198.23
10	E'	838	827	198.28
11	E'	453	447	6.74
11	E'	453	447	6.74
12	E'	207	204	0.39
12	E'	207	204	0.39
13	E"	642	634	0.00
13	E"	642	634	0.00
14	E"	150	148	0.00
14	E"	150	148	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	-1.375
N5	-1.191	0.687
N6	1.191	0.687
Cl7	0.000	3.006
Cl8	2.603	-1.503
Cl9	-2.603	-1.503

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2261	2.2261	2.6603	1.3324	1.3324	1.7207	3.8146	3.8146
C2	2.2261		2.2262	1.3324	2.6603	1.3324	3.8146	1.7207	3.8146
C3	2.2261	2.2262		1.3324	1.3324	2.6603	3.8146	3.8146	1.7207
N4	2.6603	1.3324	1.3324		2.3816	2.3816	4.3810	2.6064	2.6064
N5	1.3324	2.6603	1.3324	2.3816		2.3816	2.6064	4.3810	2.6064
N6	1.3324	1.3324	2.6603	2.3816	2.3816		2.6064	2.6064	4.3810
Cl7	1.7207	3.8146	3.8146	4.3810	2.6064	2.6064		5.2066	5.2066
Cl8	3.8146	1.7207	3.8146	2.6064	4.3810	2.6064	5.2066		5.2066
Cl9	3.8146	3.8146	1.7207	2.6064	2.6064	4.3810	5.2066	5.2066

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.019	C1	N6	C2	114.019
C2	N4	C3	114.019	N4	C2	N5	62.990
N4	C2	N6	125.981	N4	C2	Cl8	117.010
N4	C3	Cl9	117.010	N5	C1	N6	125.981
N5	C1	Cl7	117.010	N5	C3	Cl9	117.010
N6	C1	Cl7	117.010	N6	C2	Cl8	117.010

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: B97D3/6-311+G(3df,2p)

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	0.957
2	C	0.957
3	C	0.957
4	N	-0.676
5	N	-0.676
6	N	-0.676
7	Cl	-0.282
8	Cl	-0.282
9	Cl	-0.282

<r²>	574.078
(<r²>)^1/2	23.960

All results from a given calculation for C3Cl3N3 (1,3,5-Triazine, 2,4,6-trichloro-)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for C₃Cl₃N₃ (1,3,5-Triazine, 2,4,6-trichloro-)