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	hartrees
Energy at 0K	-1650.756021
Energy at 298.15K	-1650.758510
HF Energy	-1650.756021
Nuclear repulsion energy	627.826427

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1345	1289	0.00
2	A₁'	963	923	0.00
3	A₁'	381	365	0.00
4	A₂'	1078	1033	0.00
5	A₂'	449	431	0.00
6	A₂"	855	820	22.14
7	A₂"	143	137	0.33
8	E'	1494	1432	619.59
8	E'	1494	1432	619.72
9	E'	1276	1224	295.11
9	E'	1276	1224	294.96
10	E'	830	796	157.36
10	E'	830	796	157.25
11	E'	456	437	3.69
11	E'	456	437	3.72
12	E'	190	182	0.03
12	E'	190	182	0.03
13	E"	669	641	0.00
13	E"	669	641	0.00
14	E"	189	181	0.00
14	E"	189	181	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.296
C2	1.122	-0.648
C3	-1.122	-0.648
N4	0.000	-1.372
N5	-1.188	0.686
N6	1.188	0.686
Cl7	0.000	3.073
Cl8	2.662	-1.537
Cl9	-2.662	-1.537

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2446	2.2446	2.6677	1.3355	1.3355	1.7776	3.8870	3.8870
C2	2.2446		2.2446	1.3355	2.6677	1.3355	3.8870	1.7776	3.8870
C3	2.2446	2.2446		1.3355	1.3355	2.6677	3.8870	3.8870	1.7776
N4	2.6677	1.3355	1.3355		2.3760	2.3760	4.4453	2.6668	2.6668
N5	1.3355	2.6677	1.3355	2.3760		2.3760	2.6668	4.4453	2.6668
N6	1.3355	1.3355	2.6677	2.3760	2.3760		2.6668	2.6668	4.4453
Cl7	1.7776	3.8870	3.8870	4.4453	2.6668	2.6668		5.3234	5.3234
Cl8	3.8870	1.7776	3.8870	2.6668	4.4453	2.6668	5.3234		5.3234
Cl9	3.8870	3.8870	1.7776	2.6668	2.6668	4.4453	5.3234	5.3234

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.358	C1	N6	C2	114.358
C2	N4	C3	114.358	N4	C2	N5	62.821
N4	C2	N6	125.642	N4	C2	Cl8	117.179
N4	C3	Cl9	117.179	N5	C1	N6	125.642
N5	C1	Cl7	117.179	N5	C3	Cl9	117.179
N6	C1	Cl7	117.179	N6	C2	Cl8	117.179

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	0.165
2	C	0.165
3	C	0.165
4	N	-0.428
5	N	-0.428
6	N	-0.428
7	Cl	0.262
8	Cl	0.262
9	Cl	0.262

<r²>	597.355
(<r²>)^1/2	24.441

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-)