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	hartrees
Energy at 0K	-1659.192926
Energy at 298.15K	-1659.195193
HF Energy	-1659.192926
Nuclear repulsion energy	631.799850

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1218	1215	0.00
2	A₁'	939	936	0.00
3	A₁'	372	371	0.00
4	A₂'	1151	1148	0.00
5	A₂'	485	484	0.00
6	A₂"	774	772	11.74
7	A₂"	132	131	0.05
8	E'	1444	1440	608.15
8	E'	1444	1440	608.18
9	E'	1214	1211	355.46
9	E'	1214	1211	355.51
10	E'	809	807	221.22
10	E'	809	807	221.24
11	E'	437	436	11.61
11	E'	437	436	11.61
12	E'	200	200	0.16
12	E'	200	200	0.16
13	E"	630	628	0.00
13	E"	630	628	0.00
14	E"	151	151	0.00
14	E"	151	151	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.288
C2	1.116	-0.644
C3	-1.116	-0.644
N4	0.000	-1.384
N5	-1.199	0.692
N6	1.199	0.692
Cl7	0.000	3.043
Cl8	2.636	-1.522
Cl9	-2.636	-1.522

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2315	2.2315	2.6728	1.3390	1.3390	1.7549	3.8525	3.8525
C2	2.2315		2.2315	1.3390	2.6728	1.3390	3.8525	1.7549	3.8525
C3	2.2315	2.2315		1.3390	1.3390	2.6728	3.8525	3.8525	1.7549
N4	2.6728	1.3390	1.3390		2.3980	2.3980	4.4277	2.6391	2.6391
N5	1.3390	2.6728	1.3390	2.3980		2.3980	2.6391	4.4277	2.6391
N6	1.3390	1.3390	2.6728	2.3980	2.3980		2.6391	2.6391	4.4277
Cl7	1.7549	3.8525	3.8525	4.4277	2.6391	2.6391		5.2710	5.2710
Cl8	3.8525	1.7549	3.8525	2.6391	4.4277	2.6391	5.2710		5.2710
Cl9	3.8525	3.8525	1.7549	2.6391	2.6391	4.4277	5.2710	5.2710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	112.871	C1	N6	C2	112.871
C2	N4	C3	112.871	N4	C2	N5	63.564
N4	C2	N6	127.129	N4	C2	Cl8	116.436
N4	C3	Cl9	116.436	N5	C1	N6	127.129
N5	C1	Cl7	116.436	N5	C3	Cl9	116.436
N6	C1	Cl7	116.436	N6	C2	Cl8	116.436

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

using model chemistry: BLYP/6-311G*

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	0.159
2	C	0.159
3	C	0.159
4	N	-0.186
5	N	-0.186
6	N	-0.186
7	Cl	0.026
8	Cl	0.026
9	Cl	0.026

<r²>	587.344
(<r²>)^1/2	24.235

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

using model chemistry: BLYP/6-311G*

States and conformations

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