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	hartrees
Energy at 0K	-1659.279707
Energy at 298.15K	-1659.282332
HF Energy	-1659.279707
Nuclear repulsion energy	641.866520

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1308	1257	0.00
2	A₁'	1007	968	0.00
3	A₁'	410	394	0.00
4	A₂'	1272	1223	0.00
5	A₂'	499	480	0.00
6	A₂"	819	787	15.97
7	A₂"	141	136	0.06
8	E'	1602	1540	616.31
8	E'	1602	1540	616.20
9	E'	1333	1282	346.98
9	E'	1333	1282	347.14
10	E'	873	839	194.78
10	E'	873	839	194.76
11	E'	469	451	2.07
11	E'	469	451	2.07
12	E'	211	203	0.08
12	E'	211	203	0.08
13	E"	666	640	0.00
13	E"	666	640	0.00
14	E"	164	158	0.00
14	E"	164	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.273
C2	1.103	-0.637
C3	-1.103	-0.637
N4	0.000	-1.370
N5	-1.187	0.685
N6	1.187	0.685
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		2.2057	2.2057	2.6437	1.3245	1.3245	1.7175	3.7916	3.7916
C2	2.2057		2.2057	1.3245	2.6437	1.3245	3.7916	1.7175	3.7916
C3	2.2057	2.2057		1.3245	1.3245	2.6437	3.7916	3.7916	1.7175
N4	2.6437	1.3245	1.3245		2.3733	2.3733	4.3611	2.5933	2.5933
N5	1.3245	2.6437	1.3245	2.3733		2.3733	2.5933	4.3611	2.5933
N6	1.3245	1.3245	2.6437	2.3733	2.3733		2.5933	2.5933	4.3611
Cl7	1.7175	3.7916	3.7916	4.3611	2.5933	2.5933		5.1805	5.1805
Cl8	3.7916	1.7175	3.7916	2.5933	4.3611	2.5933	5.1805		5.1805
Cl9	3.7916	3.7916	1.7175	2.5933	2.5933	4.3611	5.1805	5.1805

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.748	C1	N6	C2	112.748
C2	N4	C3	112.748	N4	C2	N5	63.626
N4	C2	N6	127.252	N4	C2	Cl8	116.374
N4	C3	Cl9	116.374	N5	C1	N6	127.252
N5	C1	Cl7	116.374	N5	C3	Cl9	116.374
N6	C1	Cl7	116.374	N6	C2	Cl8	116.374

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

using model chemistry: B1B95/cc-pVDZ

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	0.136
2	C	0.136
3	C	0.136
4	N	-0.153
5	N	-0.153
6	N	-0.153
7	Cl	0.017
8	Cl	0.017
9	Cl	0.017

<r²>	568.349
(<r²>)^1/2	23.840

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

using model chemistry: B1B95/cc-pVDZ

States and conformations

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