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	hartrees
Energy at 0K	-1659.228521
Energy at 298.15K	-1659.230940
HF Energy	-1659.228521
Nuclear repulsion energy	637.600839

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1265	1245	0.00
2	A₁'	951	936	0.00
3	A₁'	389	383	0.00
4	A₂'	1184	1166	0.00
5	A₂'	494	486	0.00
6	A₂"	787	775	11.02
7	A₂"	134	132	0.01
8	E'	1471	1449	587.62
8	E'	1471	1449	587.36
9	E'	1242	1223	339.97
9	E'	1242	1223	340.28
10	E'	831	818	202.44
10	E'	831	818	202.26
11	E'	450	443	7.91
11	E'	450	443	7.91
12	E'	205	202	0.34
12	E'	205	202	0.34
13	E"	646	636	0.00
13	E"	646	636	0.00
14	E"	152	150	0.00
14	E"	152	150	0.00

Atom	x (Å)	y (Å)
C1	0.000	1.285
C2	1.113	-0.642
C3	-1.113	-0.642
N4	0.000	-1.375
N5	-1.191	0.688
N6	1.191	0.688
Cl7	0.000	3.012
Cl8	2.609	-1.506
Cl9	-2.609	-1.506

	C1	C2	C3	N4	N5	N6	Cl7	Cl8	Cl9
C1		2.2254	2.2254	2.6603	1.3324	1.3324	1.7277	3.8205	3.8205
C2	2.2254		2.2254	1.3324	2.6603	1.3324	3.8205	1.7277	3.8205
C3	2.2254	2.2254		1.3324	1.3324	2.6603	3.8205	3.8205	1.7277
N4	2.6603	1.3324	1.3324		2.3823	2.3823	4.3879	2.6122	2.6122
N5	1.3324	2.6603	1.3324	2.3823		2.3823	2.6122	4.3879	2.6122
N6	1.3324	1.3324	2.6603	2.3823	2.3823		2.6122	2.6122	4.3879
Cl7	1.7277	3.8205	3.8205	4.3879	2.6122	2.6122		5.2178	5.2178
Cl8	3.8205	1.7277	3.8205	2.6122	4.3879	2.6122	5.2178		5.2178
Cl9	3.8205	3.8205	1.7277	2.6122	2.6122	4.3879	5.2178	5.2178

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.246	C1	N6	C2	113.246
C2	N4	C3	113.246	N4	C2	N5	63.377
N4	C2	N6	126.754	N4	C2	Cl8	116.623
N4	C3	Cl9	116.623	N5	C1	N6	126.754
N5	C1	Cl7	116.623	N5	C3	Cl9	116.623
N6	C1	Cl7	116.623	N6	C2	Cl8	116.623

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

using model chemistry: B97D3/aug-cc-pVTZ

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	0.507
2	C	0.507
3	C	0.507
4	N	-0.347
5	N	-0.347
6	N	-0.347
7	Cl	-0.160
8	Cl	-0.160
9	Cl	-0.160

<r²>	576.108
(<r²>)^1/2	24.002

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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