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	hartrees
Energy at 0K	-1659.006326
Energy at 298.15K	-1659.008943
HF Energy	-1659.006326
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1316	1248	0.00
2	A₁'	1010	958	0.00
3	A₁'	411	390	0.00
4	A₂'	1242	1178	0.00
5	A₂'	512	486	0.00
6	A₂"	828	785	21.93
7	A₂"	143	135	0.14
8	E'	1603	1521	643.75
8	E'	1603	1521	643.02
9	E'	1340	1271	329.48
9	E'	1340	1271	328.62
10	E'	880	835	187.22
10	E'	880	835	187.44
11	E'	474	449	2.14
11	E'	474	449	2.14
12	E'	212	201	0.09
12	E'	212	201	0.09
13	E"	667	633	0.00
13	E"	667	633	0.00
14	E"	168	159	0.00
14	E"	168	159	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.282
C2	1.110	-0.641
C3	-1.110	-0.641
N4	0.000	-1.366
N5	-1.183	0.683
N6	1.183	0.683
Cl7	0.000	3.004
Cl8	2.602	-1.502
Cl9	-2.602	-1.502

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2200	2.2200	2.6477	1.3259	1.3259	1.7224	3.8103	3.8103
C2	2.2200		2.2200	1.3259	2.6477	1.3259	3.8103	1.7224	3.8103
C3	2.2200	2.2200		1.3259	1.3259	2.6477	3.8103	3.8103	1.7224
N4	2.6477	1.3259	1.3259		2.3659	2.3659	4.3701	2.6052	2.6052
N5	1.3259	2.6477	1.3259	2.3659		2.3659	2.6052	4.3701	2.6052
N6	1.3259	1.3259	2.6477	2.3659	2.3659		2.6052	2.6052	4.3701
Cl7	1.7224	3.8103	3.8103	4.3701	2.6052	2.6052		5.2034	5.2034
Cl8	3.8103	1.7224	3.8103	2.6052	4.3701	2.6052	5.2034		5.2034
Cl9	3.8103	3.8103	1.7224	2.6052	2.6052	4.3701	5.2034	5.2034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.692	C1	N6	C2	113.692
C2	N4	C3	113.692	N4	C2	N5	63.154
N4	C2	N6	126.308	N4	C2	Cl8	116.846
N4	C3	Cl9	116.846	N5	C1	N6	126.308
N5	C1	Cl7	116.846	N5	C3	Cl9	116.846
N6	C1	Cl7	116.846	N6	C2	Cl8	116.846

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

using model chemistry: wB97X-D/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	0.239
2	C	0.239
3	C	0.239
4	N	-0.348
5	N	-0.348
6	N	-0.348
7	Cl	0.109
8	Cl	0.109
9	Cl	0.109

<r²>	571.667
(<r²>)^1/2	23.910

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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