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	hartrees
Energy at 0K	-1659.245227
Energy at 298.15K	-1659.247856
HF Energy	-1659.245227
Nuclear repulsion energy	642.309131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1305	1246	0.00
2	A₁'	1009	963	0.00
3	A₁'	409	391	0.00
4	A₂'	1247	1190	0.00
5	A₂'	512	488	0.00
6	A₂"	829	791	15.83
7	A₂"	141	134	0.03
8	E'	1584	1512	674.82
8	E'	1584	1512	674.81
9	E'	1325	1265	378.15
9	E'	1325	1265	378.17
10	E'	876	836	206.48
10	E'	876	836	206.49
11	E'	472	451	3.56
11	E'	472	451	3.56
12	E'	212	203	0.14
12	E'	212	203	0.14
13	E"	670	640	0.00
13	E"	670	640	0.00
14	E"	164	156	0.00
14	E"	164	156	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	-1.365
N5	-1.182	0.683
N6	1.182	0.683
Cl7	0.000	2.991
Cl8	2.590	-1.495
Cl9	-2.590	-1.495

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2070	2.2070	2.6395	1.3221	1.3221	1.7164	3.7918	3.7918
C2	2.2070		2.2070	1.3221	2.6395	1.3221	3.7918	1.7164	3.7918
C3	2.2070	2.2070		1.3221	1.3221	2.6395	3.7918	3.7918	1.7164
N4	2.6395	1.3221	1.3221		2.3648	2.3648	4.3559	2.5932	2.5932
N5	1.3221	2.6395	1.3221	2.3648		2.3648	2.5932	4.3559	2.5932
N6	1.3221	1.3221	2.6395	2.3648	2.3648		2.5932	2.5932	4.3559
Cl7	1.7164	3.7918	3.7918	4.3559	2.5932	2.5932		5.1799	5.1799
Cl8	3.7918	1.7164	3.7918	2.5932	4.3559	2.5932	5.1799		5.1799
Cl9	3.7918	3.7918	1.7164	2.5932	2.5932	4.3559	5.1799	5.1799

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.156	C1	N6	C2	113.156
C2	N4	C3	113.156	N4	C2	N5	63.422
N4	C2	N6	126.844	N4	C2	Cl8	116.578
N4	C3	Cl9	116.578	N5	C1	N6	126.844
N5	C1	Cl7	116.578	N5	C3	Cl9	116.578
N6	C1	Cl7	116.578	N6	C2	Cl8	116.578

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

using model chemistry: mPW1PW91/6-311G*

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	-0.256
5	N	-0.256
6	N	-0.256
7	Cl	0.026
8	Cl	0.026
9	Cl	0.026

<r²>	568.822
(<r²>)^1/2	23.850

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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