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	hartrees
Energy at 0K	-1651.120901
Energy at 298.15K	-1651.123399
HF Energy	-1651.120901
Nuclear repulsion energy	635.810760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1339	1268	0.00
2	A₁'	960	909	0.00
3	A₁'	399	378	0.00
4	A₂'	1062	1006	0.00
5	A₂'	481	456	0.00
6	A₂"	853	808	22.64
7	A₂"	115	109	0.01
8	E'	1479	1401	595.13
8	E'	1479	1401	594.18
9	E'	1262	1196	284.40
9	E'	1262	1196	285.15
10	E'	847	802	167.81
10	E'	847	802	167.27
11	E'	469	444	3.14
11	E'	469	444	3.07
12	E'	205	194	0.10
12	E'	205	194	0.10
13	E"	668	633	0.00
13	E"	668	633	0.00
14	E"	175	166	0.00
14	E"	175	166	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.306
C2	1.131	-0.653
C3	-1.131	-0.653
N4	0.000	-1.374
N5	-1.190	0.687
N6	1.190	0.687
Cl7	0.000	3.021
Cl8	2.616	-1.510
Cl9	-2.616	-1.510

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2625	2.2625	2.6803	1.3414	1.3414	1.7147	3.8442	3.8442
C2	2.2625		2.2625	1.3414	2.6803	1.3414	3.8442	1.7147	3.8442
C3	2.2625	2.2625		1.3414	1.3414	2.6803	3.8442	3.8442	1.7147
N4	2.6803	1.3414	1.3414		2.3799	2.3799	4.3949	2.6197	2.6197
N5	1.3414	2.6803	1.3414	2.3799		2.3799	2.6197	4.3949	2.6197
N6	1.3414	1.3414	2.6803	2.3799	2.3799		2.6197	2.6197	4.3949
Cl7	1.7147	3.8442	3.8442	4.3949	2.6197	2.6197		5.2324	5.2324
Cl8	3.8442	1.7147	3.8442	2.6197	4.3949	2.6197	5.2324		5.2324
Cl9	3.8442	3.8442	1.7147	2.6197	2.6197	4.3949	5.2324	5.2324

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.982	C1	N6	C2	114.982
C2	N4	C3	114.982	N4	C2	N5	62.509
N4	C2	N6	125.018	N4	C2	Cl8	117.491
N4	C3	Cl9	117.491	N5	C1	N6	125.018
N5	C1	Cl7	117.491	N5	C3	Cl9	117.491
N6	C1	Cl7	117.491	N6	C2	Cl8	117.491

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

using model chemistry: M06-2X/3-21G*

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	0.295
2	C	0.295
3	C	0.295
4	N	-0.470
5	N	-0.470
6	N	-0.470
7	Cl	0.176
8	Cl	0.176
9	Cl	0.176

<r²>	580.314
(<r²>)^1/2	24.090

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

using model chemistry: M06-2X/3-21G*

States and conformations

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