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	hartrees
Energy at 0K	-1658.637937
Energy at 298.15K	-1658.640596
HF Energy	-1658.637937
Nuclear repulsion energy	643.163471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1304	1254	0.00
2	A₁'	1000	961	0.00
3	A₁'	410	394	0.00
4	A₂'	1247	1198	0.00
5	A₂'	506	486	0.00
6	A₂"	829	797	15.25
7	A₂"	142	137	0.03
8	E'	1575	1514	632.47
8	E'	1575	1514	632.43
9	E'	1320	1269	349.31
9	E'	1320	1269	349.27
10	E'	874	840	193.80
10	E'	874	840	193.80
11	E'	471	452	2.41
11	E'	471	452	2.40
12	E'	211	202	0.18
12	E'	211	202	0.18
13	E"	675	649	0.00
13	E"	675	649	0.00
14	E"	166	159	0.00
14	E"	166	159	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.274
C2	1.103	-0.637
C3	-1.103	-0.637
N4	0.000	-1.364
N5	-1.181	0.682
N6	1.181	0.682
Cl7	0.000	2.986
Cl8	2.586	-1.493
Cl9	-2.586	-1.493

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2059	2.2059	2.6376	1.3211	1.3211	1.7127	3.7871	3.7871
C2	2.2059		2.2059	1.3211	2.6376	1.3211	3.7871	1.7127	3.7871
C3	2.2059	2.2059		1.3211	1.3211	2.6376	3.7871	3.7871	1.7127
N4	2.6376	1.3211	1.3211		2.3626	2.3626	4.3502	2.5894	2.5894
N5	1.3211	2.6376	1.3211	2.3626		2.3626	2.5894	4.3502	2.5894
N6	1.3211	1.3211	2.6376	2.3626	2.3626		2.5894	2.5894	4.3502
Cl7	1.7127	3.7871	3.7871	4.3502	2.5894	2.5894		5.1723	5.1723
Cl8	3.7871	1.7127	3.7871	2.5894	4.3502	2.5894	5.1723		5.1723
Cl9	3.7871	3.7871	1.7127	2.5894	2.5894	4.3502	5.1723	5.1723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.199	C1	N6	C2	113.199
C2	N4	C3	113.199	N4	C2	N5	63.400
N4	C2	N6	126.801	N4	C2	Cl8	116.600
N4	C3	Cl9	116.600	N5	C1	N6	126.801
N5	C1	Cl7	116.600	N5	C3	Cl9	116.600
N6	C1	Cl7	116.600	N6	C2	Cl8	116.600

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

using model chemistry: HSEh1PBE/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	0.193
2	C	0.193
3	C	0.193
4	N	-0.161
5	N	-0.161
6	N	-0.161
7	Cl	-0.032
8	Cl	-0.032
9	Cl	-0.032

<r²>	566.759
(<r²>)^1/2	23.807

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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