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	hartrees
Energy at 0K	-1659.016348
Energy at 298.15K	-1659.019007
HF Energy	-1659.016348
Nuclear repulsion energy	640.419418

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1310	1248	0.00
2	A₁'	1013	965	0.00
3	A₁'	412	392	0.00
4	A₂'	1242	1183	0.00
5	A₂'	512	488	0.00
6	A₂"	825	786	15.49
7	A₂"	143	136	0.07
8	E'	1601	1525	682.71
8	E'	1601	1525	682.25
9	E'	1337	1274	326.81
9	E'	1337	1274	325.68
10	E'	882	840	184.88
10	E'	882	840	184.42
11	E'	475	453	2.38
11	E'	475	453	2.39
12	E'	212	202	0.19
12	E'	212	202	0.19
13	E"	661	630	0.00
13	E"	661	630	0.00
14	E"	165	157	0.00
14	E"	165	157	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.283
C2	1.111	-0.642
C3	-1.111	-0.642
N4	0.000	-1.365
N5	-1.182	0.683
N6	1.182	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		2.2224	2.2224	2.6485	1.3261	1.3261	1.7212	3.8114	3.8114
C2	2.2224		2.2224	1.3261	2.6485	1.3261	3.8114	1.7212	3.8114
C3	2.2224	2.2224		1.3261	1.3261	2.6485	3.8114	3.8114	1.7212
N4	2.6485	1.3261	1.3261		2.3649	2.3649	4.3697	2.6054	2.6054
N5	1.3261	2.6485	1.3261	2.3649		2.3649	2.6054	4.3697	2.6054
N6	1.3261	1.3261	2.6485	2.3649	2.3649		2.6054	2.6054	4.3697
Cl7	1.7212	3.8114	3.8114	4.3697	2.6054	2.6054		5.2036	5.2036
Cl8	3.8114	1.7212	3.8114	2.6054	4.3697	2.6054	5.2036		5.2036
Cl9	3.8114	3.8114	1.7212	2.6054	2.6054	4.3697	5.2036	5.2036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.843	C1	N6	C2	113.843
C2	N4	C3	113.843	N4	C2	N5	63.079
N4	C2	N6	126.157	N4	C2	Cl8	116.921
N4	C3	Cl9	116.921	N5	C1	N6	126.157
N5	C1	Cl7	116.921	N5	C3	Cl9	116.921
N6	C1	Cl7	116.921	N6	C2	Cl8	116.921

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

using model chemistry: wB97X-D/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	-0.209
2	C	-0.209
3	C	-0.209
4	N	-0.030
5	N	-0.030
6	N	-0.030
7	Cl	0.239
8	Cl	0.239
9	Cl	0.239

<r²>	572.049
(<r²>)^1/2	23.918

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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