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	hartrees
Energy at 0K	-1650.589891
Energy at 298.15K	-1650.592470
HF Energy	-1650.589891
Nuclear repulsion energy	636.953629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1345	1291	0.00
2	A₁'	948	910	0.00
3	A₁'	404	388	0.00
4	A₂'	1131	1086	0.00
5	A₂'	487	468	0.00
6	A₂"	847	813	17.44
7	A₂"	145	139	0.00
8	E'	1460	1401	596.05
8	E'	1460	1401	596.05
9	E'	1252	1202	297.15
9	E'	1252	1202	297.17
10	E'	852	818	163.41
10	E'	852	818	163.41
11	E'	470	451	2.90
11	E'	470	451	2.90
12	E'	206	198	0.09
12	E'	206	198	0.09
13	E"	677	650	0.00
13	E"	677	650	0.00
14	E"	176	169	0.00
14	E"	176	169	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.303
C2	1.128	-0.651
C3	-1.128	-0.651
N4	0.000	-1.374
N5	-1.190	0.687
N6	1.190	0.687
Cl7	0.000	3.014
Cl8	2.610	-1.507
Cl9	-2.610	-1.507

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2560	2.2560	2.6770	1.3400	1.3400	1.7117	3.8352	3.8352
C2	2.2560		2.2560	1.3400	2.6770	1.3399	3.8352	1.7117	3.8352
C3	2.2560	2.2560		1.3400	1.3399	2.6770	3.8352	3.8352	1.7117
N4	2.6770	1.3400	1.3400		2.3807	2.3807	4.3887	2.6138	2.6138
N5	1.3400	2.6770	1.3399	2.3807		2.3807	2.6138	4.3887	2.6138
N6	1.3400	1.3399	2.6770	2.3807	2.3807		2.6138	2.6138	4.3887
Cl7	1.7117	3.8352	3.8352	4.3887	2.6138	2.6138		5.2209	5.2209
Cl8	3.8352	1.7117	3.8352	2.6138	4.3887	2.6138	5.2209		5.2209
Cl9	3.8352	3.8352	1.7117	2.6138	2.6138	4.3887	5.2209	5.2209

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	114.669	C1	N6	C2	114.669
C2	N4	C3	114.669	N4	C2	N5	62.666
N4	C2	N6	125.331	N4	C2	Cl8	117.334
N4	C3	Cl9	117.334	N5	C1	N6	125.331
N5	C1	Cl7	117.334	N5	C3	Cl9	117.334
N6	C1	Cl7	117.334	N6	C2	Cl8	117.334

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

using model chemistry: HSEh1PBE/3-21G*

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	0.288
2	C	0.288
3	C	0.288
4	N	-0.473
5	N	-0.473
6	N	-0.473
7	Cl	0.185
8	Cl	0.185
9	Cl	0.185

<r²>	577.797
(<r²>)^1/2	24.037

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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