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	hartrees
Energy at 0K	-1658.253169
Energy at 298.15K	-1658.255534
HF Energy	-1658.253169
Nuclear repulsion energy	635.389052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1247	1230	0.00
2	A₁'	948	935	0.00
3	A₁'	391	386	0.00
4	A₂'	1238	1221	0.00
5	A₂'	493	486	0.00
6	A₂"	776	766	13.76
7	A₂"	134	132	0.06
8	E'	1496	1475	570.65
8	E'	1496	1475	570.66
9	E'	1254	1236	317.17
9	E'	1254	1236	317.15
10	E'	834	823	199.86
10	E'	834	823	199.87
11	E'	450	443	4.62
11	E'	450	443	4.62
12	E'	206	203	0.11
12	E'	206	203	0.11
13	E"	634	626	0.00
13	E"	634	626	0.00
14	E"	150	148	0.00
14	E"	150	148	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.286
C2	1.114	-0.643
C3	-1.114	-0.643
N4	0.000	-1.387
N5	-1.201	0.693
N6	1.201	0.693
Cl7	0.000	3.020
Cl8	2.616	-1.510
Cl9	-2.616	-1.510

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2273	2.2273	2.6726	1.3392	1.3392	1.7343	3.8288	3.8288
C2	2.2273		2.2273	1.3392	2.6726	1.3392	3.8288	1.7343	3.8288
C3	2.2273	2.2273		1.3392	1.3392	2.6726	3.8288	3.8288	1.7343
N4	2.6726	1.3392	1.3392		2.4018	2.4018	4.4069	2.6185	2.6185
N5	1.3392	2.6726	1.3392	2.4018		2.4018	2.6185	4.4069	2.6185
N6	1.3392	1.3392	2.6726	2.4018	2.4018		2.6185	2.6185	4.4069
Cl7	1.7343	3.8288	3.8288	4.4069	2.6185	2.6185		5.2312	5.2312
Cl8	3.8288	1.7343	3.8288	2.6185	4.4069	2.6185	5.2312		5.2312
Cl9	3.8288	3.8288	1.7343	2.6185	2.6185	4.4069	5.2312	5.2312

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.528	C1	N6	C2	112.528
C2	N4	C3	112.529	N4	C2	N5	63.736
N4	C2	N6	127.472	N4	C2	Cl8	116.264
N4	C3	Cl9	116.264	N5	C1	N6	127.471
N5	C1	Cl7	116.264	N5	C3	Cl9	116.264
N6	C1	Cl7	116.264	N6	C2	Cl8	116.264

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

using model chemistry: PBEPBE/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	0.187
2	C	0.187
3	C	0.187
4	N	-0.303
5	N	-0.303
6	N	-0.303
7	Cl	0.116
8	Cl	0.116
9	Cl	0.116

<r²>	579.048
(<r²>)^1/2	24.063

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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