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	hartrees
Energy at 0K	-1658.762103
Energy at 298.15K	-1658.764667
HF Energy	-1658.762103
Nuclear repulsion energy	629.555081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1334	1334	0.00
2	A₁'	985	985	0.00
3	A₁'	393	393	0.00
4	A₂'	1160	1160	0.00
5	A₂'	486	486	0.00
6	A₂"	857	857	18.70
7	A₂"	134	134	0.29
8	E'	1548	1548	635.32
8	E'	1548	1548	635.15
9	E'	1311	1311	282.26
9	E'	1311	1311	282.73
10	E'	851	851	147.47
10	E'	851	851	147.65
11	E'	463	463	1.72
11	E'	463	463	1.69
12	E'	202	202	0.01
12	E'	202	202	0.01
13	E"	669	669	0.00
13	E"	669	669	0.00
14	E"	182	182	0.00
14	E"	182	182	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.299
C2	1.125	-0.649
C3	-1.125	-0.649
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.062
Cl8	2.652	-1.531
Cl9	-2.652	-1.531

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2495	2.2495	2.6704	1.3367	1.3367	1.7633	3.8782	3.8782
C2	2.2495		2.2495	1.3367	2.6704	1.3367	3.8782	1.7633	3.8782
C3	2.2495	2.2495		1.3367	1.3367	2.6704	3.8782	3.8782	1.7633
N4	2.6704	1.3367	1.3367		2.3757	2.3757	4.4337	2.6566	2.6566
N5	1.3367	2.6704	1.3367	2.3757		2.3758	2.6566	4.4337	2.6566
N6	1.3367	1.3367	2.6704	2.3757	2.3758		2.6566	2.6566	4.4337
Cl7	1.7633	3.8782	3.8782	4.4337	2.6566	2.6566		5.3037	5.3037
Cl8	3.8782	1.7633	3.8782	2.6566	4.4337	2.6566	5.3037		5.3037
Cl9	3.8782	3.8782	1.7633	2.6566	2.6566	4.4337	5.3037	5.3037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.587	C1	N6	C2	114.587
C2	N4	C3	114.587	N4	C2	N5	62.707
N4	C2	N6	125.413	N4	C2	Cl8	117.293
N4	C3	Cl9	117.293	N5	C1	N6	125.413
N5	C1	Cl7	117.293	N5	C3	Cl9	117.293
N6	C1	Cl7	117.293	N6	C2	Cl8	117.293

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

using model chemistry: M06-2X/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	-0.064
2	C	-0.064
3	C	-0.064
4	N	-0.199
5	N	-0.199
6	N	-0.199
7	Cl	0.263
8	Cl	0.263
9	Cl	0.263

<r²>	593.675
(<r²>)^1/2	24.365

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

using model chemistry: M06-2X/6-31G

States and conformations

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