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	hartrees
Energy at 0K	-91.416842
Energy at 298.15K	-91.419318
HF Energy	-91.416842
Nuclear repulsion energy	205.083135

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1272	1228	0.00
2	A₁'	968	935	0.00
3	A₁'	394	380	0.00
4	A₂'	1216	1174	0.00
5	A₂'	496	479	0.00
6	A₂"	804	776	10.45
7	A₂"	140	136	0.01
8	E'	1522	1470	668.68
8	E'	1522	1470	668.69
9	E'	1282	1238	317.78
9	E'	1282	1238	317.81
10	E'	850	820	183.27
10	E'	850	820	183.27
11	E'	457	442	4.10
11	E'	457	442	4.10
12	E'	206	199	0.10
12	E'	206	199	0.10
13	E"	657	635	0.00
13	E"	657	635	0.00
14	E"	167	161	0.00
14	E"	167	161	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.291
C2	1.118	-0.646
C3	-1.118	-0.646
N4	0.000	-1.389
N5	-1.203	0.694
N6	1.203	0.694
Cl7	0.000	3.038
Cl8	2.631	-1.519
Cl9	-2.631	-1.519

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2363	2.2363	2.6798	1.3426	1.3426	1.7465	3.8492	3.8492
C2	2.2363		2.2363	1.3426	2.6798	1.3426	3.8492	1.7465	3.8492
C3	2.2363	2.2363		1.3426	1.3426	2.6798	3.8492	3.8492	1.7465
N4	2.6798	1.3426	1.3426		2.4053	2.4053	4.4263	2.6339	2.6339
N5	1.3426	2.6798	1.3426	2.4053		2.4053	2.6339	4.4263	2.6339
N6	1.3426	1.3426	2.6798	2.4053	2.4053		2.6339	2.6339	4.4263
Cl7	1.7465	3.8492	3.8492	4.4263	2.6339	2.6339		5.2613	5.2613
Cl8	3.8492	1.7465	3.8492	2.6339	4.4263	2.6339	5.2613		5.2613
Cl9	3.8492	3.8492	1.7465	2.6339	2.6339	4.4263	5.2613	5.2613

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.783	C1	N6	C2	112.783
C2	N4	C3	112.783	N4	C2	N5	63.608
N4	C2	N6	127.217	N4	C2	Cl8	116.392
N4	C3	Cl9	116.392	N5	C1	N6	127.217
N5	C1	Cl7	116.392	N5	C3	Cl9	116.392
N6	C1	Cl7	116.392	N6	C2	Cl8	116.392

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

using model chemistry: B3LYP/CEP-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	-0.340
2	C	-0.340
3	C	-0.340
4	N	0.317
5	N	0.317
6	N	0.317
7	Cl	0.023
8	Cl	0.023
9	Cl	0.023

<r²>	285.700
(<r²>)^1/2	16.903

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

using model chemistry: B3LYP/CEP-31G*

States and conformations

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