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	hartrees
Energy at 0K	-1659.109591
Energy at 298.15K	-1659.112226
HF Energy	-1659.109591
Nuclear repulsion energy	641.324240

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1313	1249	0.00
2	A₁'	1005	957	0.00
3	A₁'	412	392	0.00
4	A₂'	1271	1209	0.00
5	A₂'	513	488	0.00
6	A₂"	824	784	19.24
7	A₂"	141	134	0.09
8	E'	1593	1516	632.73
8	E'	1593	1516	632.74
9	E'	1334	1269	334.44
9	E'	1334	1269	334.45
10	E'	880	837	192.23
10	E'	880	837	192.23
11	E'	473	450	2.24
11	E'	473	450	2.24
12	E'	213	203	0.10
12	E'	213	203	0.10
13	E"	667	635	0.00
13	E"	667	635	0.00
14	E"	166	158	0.00
14	E"	166	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.277
C2	1.106	-0.638
C3	-1.106	-0.638
N4	0.000	-1.369
N5	-1.186	0.685
N6	1.186	0.685
Cl7	0.000	2.994
Cl8	2.593	-1.497
Cl9	-2.593	-1.497

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2118	2.2118	2.6463	1.3256	1.3256	1.7171	3.7972	3.7972
C2	2.2118		2.2118	1.3256	2.6463	1.3256	3.7972	1.7171	3.7972
C3	2.2118	2.2118		1.3256	1.3256	2.6463	3.7972	3.7972	1.7171
N4	2.6463	1.3256	1.3256		2.3718	2.3718	4.3635	2.5961	2.5961
N5	1.3256	2.6463	1.3256	2.3718		2.3718	2.5961	4.3635	2.5961
N6	1.3256	1.3256	2.6463	2.3718	2.3718		2.5961	2.5961	4.3635
Cl7	1.7171	3.7972	3.7972	4.3635	2.5961	2.5961		5.1860	5.1860
Cl8	3.7972	1.7171	3.7972	2.5961	4.3635	2.5961	5.1860		5.1860
Cl9	3.7972	3.7972	1.7171	2.5961	2.5961	4.3635	5.1860	5.1860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.081	C1	N6	C2	113.081
C2	N4	C3	113.081	N4	C2	N5	63.459
N4	C2	N6	126.919	N4	C2	Cl8	116.541
N4	C3	Cl9	116.541	N5	C1	N6	126.919
N5	C1	Cl7	116.541	N5	C3	Cl9	116.541
N6	C1	Cl7	116.541	N6	C2	Cl8	116.541

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

using model chemistry: mPW1PW91/6-31G**

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	0.230
2	C	0.230
3	C	0.230
4	N	-0.352
5	N	-0.352
6	N	-0.352
7	Cl	0.122
8	Cl	0.122
9	Cl	0.122

<r²>	569.660
(<r²>)^1/2	23.868

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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