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	hartrees
Energy at 0K	-1659.162194
Energy at 298.15K	-1659.164736
HF Energy	-1659.162194
Nuclear repulsion energy	637.522779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1280	1234	0.00
2	A₁'	992	957	0.00
3	A₁'	399	385	0.00
4	A₂'	1227	1183	0.00
5	A₂'	506	488	0.00
6	A₂"	809	780	13.89
7	A₂"	139	134	0.06
8	E'	1547	1492	661.48
8	E'	1547	1492	661.58
9	E'	1299	1252	320.80
9	E'	1299	1252	320.83
10	E'	860	829	192.48
10	E'	860	829	192.50
11	E'	464	448	4.38
11	E'	464	448	4.38
12	E'	209	202	0.22
12	E'	209	202	0.22
13	E"	651	628	0.00
13	E"	651	628	0.00
14	E"	163	158	0.00
14	E"	163	158	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.284
C2	1.112	-0.642
C3	-1.112	-0.642
N4	0.000	-1.373
N5	-1.189	0.686
N6	1.189	0.686
Cl7	0.000	3.014
Cl8	2.611	-1.507
Cl9	-2.611	-1.507

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2243	2.2243	2.6570	1.3307	1.3307	1.7302	3.8219	3.8219
C2	2.2243		2.2243	1.3307	2.6569	1.3307	3.8219	1.7302	3.8219
C3	2.2243	2.2243		1.3307	1.3307	2.6569	3.8219	3.8219	1.7302
N4	2.6570	1.3307	1.3307		2.3777	2.3777	4.3872	2.6140	2.6140
N5	1.3307	2.6569	1.3307	2.3777		2.3777	2.6140	4.3872	2.6140
N6	1.3307	1.3307	2.6569	2.3777	2.3777		2.6140	2.6140	4.3872
Cl7	1.7302	3.8219	3.8219	4.3872	2.6140	2.6140		5.2211	5.2211
Cl8	3.8219	1.7302	3.8219	2.6140	4.3872	2.6140	5.2211		5.2211
Cl9	3.8219	3.8219	1.7302	2.6140	2.6140	4.3872	5.2211	5.2211

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.390	C1	N6	C2	113.390
C2	N4	C3	113.390	N4	C2	N5	63.305
N4	C2	N6	126.610	N4	C2	Cl8	116.695
N4	C3	Cl9	116.695	N5	C1	N6	126.610
N5	C1	Cl7	116.695	N5	C3	Cl9	116.695
N6	C1	Cl7	116.695	N6	C2	Cl8	116.695

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

using model chemistry: B3LYP/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	-0.130
2	C	-0.130
3	C	-0.130
4	N	-0.028
5	N	-0.028
6	N	-0.028
7	Cl	0.157
8	Cl	0.157
9	Cl	0.157

<r²>	577.339
(<r²>)^1/2	24.028

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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