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	hartrees
Energy at 0K	-1659.222581
Energy at 298.15K	-1659.224995
HF Energy	-1659.222581
Nuclear repulsion energy	637.567880

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	1268	1250	0.00
2	A₁'	950	937	0.00
3	A₁'	389	383	0.00
4	A₂'	1186	1170	0.00
5	A₂'	493	486	0.00
6	A₂"	787	776	12.66
7	A₂"	134	132	0.03
8	E'	1473	1453	589.48
8	E'	1473	1453	589.45
9	E'	1243	1225	340.44
9	E'	1243	1225	340.88
10	E'	830	819	206.28
10	E'	830	819	206.26
11	E'	450	443	8.19
11	E'	450	443	8.19
12	E'	205	202	0.22
12	E'	205	202	0.22
13	E"	645	636	0.00
13	E"	645	636	0.00
14	E"	152	149	0.00
14	E"	152	149	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	-1.376
N5	-1.192	0.688
N6	1.192	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		2.2240	2.2240	2.6603	1.3325	1.3325	1.7284	3.8199	3.8199
C2	2.2240		2.2240	1.3325	2.6603	1.3325	3.8199	1.7284	3.8199
C3	2.2240	2.2240		1.3325	1.3325	2.6603	3.8199	3.8199	1.7284
N4	2.6603	1.3325	1.3325		2.3837	2.3837	4.3886	2.6121	2.6121
N5	1.3325	2.6603	1.3325	2.3837		2.3837	2.6121	4.3886	2.6121
N6	1.3325	1.3325	2.6603	2.3837	2.3837		2.6121	2.6121	4.3886
Cl7	1.7284	3.8199	3.8199	4.3886	2.6121	2.6121		5.2176	5.2176
Cl8	3.8199	1.7284	3.8199	2.6121	4.3886	2.6121	5.2176		5.2176
Cl9	3.8199	3.8199	1.7284	2.6121	2.6121	4.3886	5.2176	5.2176

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N5	C3	113.922	C1	N6	C2	113.922
C2	N4	C3	113.922	N4	C2	N5	63.039
N4	C2	N6	126.078	N4	C2	Cl8	116.961
N4	C3	Cl9	116.961	N5	C1	N6	126.078
N5	C1	Cl7	116.961	N5	C3	Cl9	116.961
N6	C1	Cl7	116.961	N6	C2	Cl8	116.961

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

using model chemistry: B97D3/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	0.170
2	C	0.170
3	C	0.170
4	N	-0.143
5	N	-0.143
6	N	-0.143
7	Cl	-0.027
8	Cl	-0.027
9	Cl	-0.027

<r²>	575.828
(<r²>)^1/2	23.996

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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