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	hartrees
Energy at 0K	-1658.593482
Energy at 298.15K	-1658.584926
HF Energy	-1659.149342
Nuclear repulsion energy	637.499315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1287	1235	0.00
2	A₁'	989	950	0.00
3	A₁'	398	383	0.00
4	A₂'	1228	1179	0.00
5	A₂'	505	485	0.00
6	A₂"	811	779	19.28
7	A₂"	139	133	0.16
8	E'	1551	1489	617.35
8	E'	1551	1489	617.36
9	E'	1301	1249	321.90
9	E'	1301	1249	321.88
10	E'	859	825	195.32
10	E'	859	825	195.32
11	E'	463	444	4.16
11	E'	463	444	4.16
12	E'	209	201	0.09
12	E'	209	201	0.09
13	E"	656	630	0.00
13	E"	656	630	0.00
14	E"	166	159	0.00
14	E"	166	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	-1.374
N5	-1.190	0.687
N6	1.190	0.687
Cl7	0.000	3.015
Cl8	2.611	-1.507
Cl9	-2.611	-1.507

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2207	2.2207	2.6559	1.3303	1.3303	1.7325	3.8206	3.8206
C2	2.2207		2.2207	1.3303	2.6559	1.3303	3.8206	1.7325	3.8206
C3	2.2207	2.2207		1.3303	1.3303	2.6559	3.8206	3.8206	1.7325
N4	2.6559	1.3303	1.3303		2.3794	2.3794	4.3884	2.6142	2.6142
N5	1.3303	2.6559	1.3303	2.3794		2.3794	2.6142	4.3884	2.6142
N6	1.3303	1.3303	2.6559	2.3794	2.3794		2.6142	2.6142	4.3884
Cl7	1.7325	3.8206	3.8206	4.3884	2.6142	2.6142		5.2215	5.2215
Cl8	3.8206	1.7325	3.8206	2.6142	4.3884	2.6142	5.2215		5.2215
Cl9	3.8206	3.8206	1.7325	2.6142	2.6142	4.3884	5.2215	5.2215

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.866	C1	N6	C2	113.866
C2	N4	C3	113.866	N4	C2	N5	63.067
N4	C2	N6	126.134	N4	C2	Cl8	116.933
N4	C3	Cl9	116.933	N5	C1	N6	126.134
N5	C1	Cl7	116.933	N5	C3	Cl9	116.933
N6	C1	Cl7	116.933	N6	C2	Cl8	116.933

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

using model chemistry: G3B3

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	0.242
2	C	0.242
3	C	0.242
4	N	-0.338
5	N	-0.338
6	N	-0.338
7	Cl	0.096
8	Cl	0.096
9	Cl	0.096

<r²>	576.657
(<r²>)^1/2	24.014

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

using model chemistry: G3B3

States and conformations

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