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	hartrees
Energy at 0K	-1659.112545
Energy at 298.15K	-1659.115135
HF Energy	-1659.112545
Nuclear repulsion energy	641.480911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1295	1295	0.00
2	A₁'	1020	1020	0.00
3	A₁'	405	405	0.00
4	A₂'	1191	1191	0.00
5	A₂'	504	504	0.00
6	A₂"	836	836	16.63
7	A₂"	122	122	0.06
8	E'	1601	1601	682.66
8	E'	1601	1601	682.61
9	E'	1332	1332	394.09
9	E'	1332	1332	394.03
10	E'	868	868	217.43
10	E'	868	868	217.76
11	E'	470	470	4.05
11	E'	470	470	4.14
12	E'	207	207	0.15
12	E'	207	207	0.14
13	E"	664	664	0.00
13	E"	664	664	0.00
14	E"	167	167	0.00
14	E"	167	167	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.275
C2	1.105	-0.638
C3	-1.105	-0.638
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	2.995
Cl8	2.594	-1.498
Cl9	-2.594	-1.498

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2091	2.2091	2.6414	1.3230	1.3230	1.7197	3.7970	3.7970
C2	2.2091		2.2091	1.3230	2.6414	1.3230	3.7970	1.7197	3.7970
C3	2.2091	2.2091		1.3230	1.3230	2.6414	3.7970	3.7970	1.7197
N4	2.6414	1.3230	1.3230		2.3659	2.3659	4.3610	2.5972	2.5972
N5	1.3230	2.6414	1.3230	2.3659		2.3659	2.5972	4.3610	2.5972
N6	1.3230	1.3230	2.6414	2.3659	2.3659		2.5972	2.5972	4.3610
Cl7	1.7197	3.7970	3.7970	4.3610	2.5972	2.5972		5.1876	5.1876
Cl8	3.7970	1.7197	3.7970	2.5972	4.3610	2.5972	5.1876		5.1876
Cl9	3.7970	3.7970	1.7197	2.5972	2.5972	4.3610	5.1876	5.1876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.206	C1	N6	C2	113.206
C2	N4	C3	113.206	N4	C2	N5	63.397
N4	C2	N6	126.794	N4	C2	Cl8	116.603
N4	C3	Cl9	116.603	N5	C1	N6	126.794
N5	C1	Cl7	116.603	N5	C3	Cl9	116.603
N6	C1	Cl7	116.603	N6	C2	Cl8	116.603

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

using model chemistry: M06-2X/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	0.220
2	C	0.220
3	C	0.220
4	N	-0.264
5	N	-0.264
6	N	-0.264
7	Cl	0.044
8	Cl	0.044
9	Cl	0.044

<r²>	570.710
(<r²>)^1/2	23.890

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

using model chemistry: M06-2X/6-311G**

States and conformations

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