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	hartrees
Energy at 0K	-3245.266275
Energy at 298.15K	-3245.266541
HF Energy	-3245.266275
Nuclear repulsion energy	1131.780818

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	505	502	0.00
2	A_g	321	318	0.00
3	A_g	206	205	0.00
4	A_g	90	89	0.00
5	A_u	59	59	0.00
6	B_1g	592	588	0.00
7	B_1g	112	111	0.00
8	B_1u	409	407	111.52
9	B_1u	125	125	9.00
10	B_2g	268	267	0.00
11	B_2g	159	158	0.00
12	B_2u	599	595	270.28
13	B_2u	162	161	5.22
14	B_2u	17	17	0.58
15	B_3g	107	106	0.00
16	B_3u	467	464	328.76
17	B_3u	305	303	66.47
18	B_3u	131	131	16.39

Atom	x (Å)	y (Å)	z (Å)
Al1	1.607	0.000	0.000
Al2	-1.607	0.000	0.000
Cl3	0.000	0.000	1.639
Cl4	0.000	0.000	-1.639
Cl5	2.629	1.833	0.000
Cl6	2.629	-1.833	0.000
Cl7	-2.629	1.833	0.000
Cl8	-2.629	-1.833	0.000

	Al1	Al2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
Al1		3.2139	2.2953	2.2953	2.0986	2.0986	4.6153	4.6153
Al2	3.2139		2.2953	2.2953	4.6153	4.6153	2.0986	2.0986
Cl3	2.2953	2.2953		3.2778	3.5995	3.5995	3.5995	3.5995
Cl4	2.2953	2.2953	3.2778		3.5995	3.5995	3.5995	3.5995
Cl5	2.0986	4.6153	3.5995	3.5995		3.6662	5.2574	6.4095
Cl6	2.0986	4.6153	3.5995	3.5995	3.6662		6.4095	5.2574
Cl7	4.6153	2.0986	3.5995	3.5995	5.2574	6.4095		3.6662
Cl8	4.6153	2.0986	3.5995	3.5995	6.4095	5.2574	3.6662

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Cl3	Al2	88.872	Al1	Cl4	Al2	88.872
Cl3	Al1	Cl4	91.128	Cl3	Al1	Cl5	109.930
Cl3	Al1	Cl6	109.930	Cl3	Al2	Cl4	91.128
Cl3	Al2	Cl7	109.930	Cl3	Al2	Cl8	109.930
Cl4	Al1	Cl5	109.930	Cl4	Al1	Cl6	109.930
Cl4	Al2	Cl7	109.930	Cl4	Al2	Cl8	109.930
Cl5	Al1	Cl6	121.729	Cl7	Al2	Cl8	121.729

All results from a given calculation for Al₂Cl₆ (Aluminum, di-μ-chlorotetrachlorodi-)

using model chemistry: PBEPBE/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	Al	0.923
2	Al	0.923
3	Cl	-0.226
4	Cl	-0.226
5	Cl	-0.348
6	Cl	-0.348
7	Cl	-0.348
8	Cl	-0.348

<r²>	921.604
(<r²>)^1/2	30.358

All results from a given calculation for Al2Cl6 (Aluminum, di-μ-chlorotetrachlorodi-)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for Al₂Cl₆ (Aluminum, di-μ-chlorotetrachlorodi-)