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	hartrees
Energy at 0K	-1658.966966
Energy at 298.15K	-1658.969548
HF Energy	-1658.966966
Nuclear repulsion energy	640.768073

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1299	1236	0.00
2	A₁'	1020	972	0.00
3	A₁'	408	389	0.00
4	A₂'	1218	1160	0.00
5	A₂'	507	483	0.00
6	A₂"	827	788	15.71
7	A₂"	125	119	0.11
8	E'	1610	1533	673.60
8	E'	1610	1533	672.72
9	E'	1342	1278	344.59
9	E'	1342	1278	345.54
10	E'	875	833	198.38
10	E'	875	833	198.83
11	E'	473	450	2.93
11	E'	473	450	3.00
12	E'	209	199	0.19
12	E'	209	199	0.18
13	E"	653	622	0.00
13	E"	653	622	0.00
14	E"	167	159	0.00
14	E"	167	159	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.279
C2	1.108	-0.640
C3	-1.108	-0.640
N4	0.000	-1.369
N5	-1.185	0.684
N6	1.185	0.684
Cl7	0.000	2.998
Cl8	2.596	-1.499
Cl9	-2.596	-1.499

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2154	2.2154	2.6477	1.3261	1.3261	1.7185	3.8020	3.8020
C2	2.2154		2.2154	1.3261	2.6477	1.3261	3.8020	1.7185	3.8020
C3	2.2154	2.2154		1.3261	1.3261	2.6477	3.8020	3.8020	1.7185
N4	2.6477	1.3261	1.3261		2.3705	2.3705	4.3661	2.5992	2.5992
N5	1.3261	2.6477	1.3261	2.3705		2.3705	2.5992	4.3661	2.5992
N6	1.3261	1.3261	2.6477	2.3705	2.3705		2.5992	2.5992	4.3661
Cl7	1.7185	3.8020	3.8020	4.3661	2.5992	2.5992		5.1918	5.1918
Cl8	3.8020	1.7185	3.8020	2.5992	4.3661	2.5992	5.1918		5.1918
Cl9	3.8020	3.8020	1.7185	2.5992	2.5992	4.3661	5.1918	5.1918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.294	C1	N6	C2	113.294
C2	N4	C3	113.294	N4	C2	N5	63.353
N4	C2	N6	126.706	N4	C2	Cl8	116.647
N4	C3	Cl9	116.647	N5	C1	N6	126.706
N5	C1	Cl7	116.647	N5	C3	Cl9	116.647
N6	C1	Cl7	116.647	N6	C2	Cl8	116.647

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

using model chemistry: M06-2X/6-31+G**

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	-0.153
2	C	-0.153
3	C	-0.153
4	N	-0.013
5	N	-0.013
6	N	-0.013
7	Cl	0.166
8	Cl	0.166
9	Cl	0.166

<r²>	571.619
(<r²>)^1/2	23.909

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

using model chemistry: M06-2X/6-31+G**

States and conformations

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