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	hartrees
Energy at 0K	-3238.321150
Energy at 298.15K	-3238.321575
HF Energy	-3238.321150
Nuclear repulsion energy	1155.135382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	530	525	0.00
2	A_g	338	335	0.00
3	A_g	209	207	0.00
4	A_g	89	88	0.00
5	A_u	60	59	0.00
6	B_1g	620	614	0.00
7	B_1g	111	110	0.00
8	B_1u	435	430	107.79
9	B_1u	126	125	9.36
10	B_2g	299	296	0.00
11	B_2g	157	155	0.00
12	B_2u	628	622	264.31
13	B_2u	162	160	4.61
14	B_2u	12	12	0.56
15	B_3g	107	106	0.00
16	B_3u	491	486	321.71
17	B_3u	322	319	53.99
18	B_3u	130	129	15.64

Atom	x (Å)	y (Å)	z (Å)
Al1	1.563	0.000	0.000
Al2	-1.563	0.000	0.000
Cl3	0.000	0.000	1.614
Cl4	0.000	0.000	-1.614
Cl5	2.559	1.807	0.000
Cl6	2.559	-1.807	0.000
Cl7	-2.559	1.807	0.000
Cl8	-2.559	-1.807	0.000

	Al1	Al2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
Al1		3.1251	2.2465	2.2465	2.0640	2.0640	4.5006	4.5006
Al2	3.1251		2.2465	2.2465	4.5006	4.5006	2.0640	2.0640
Cl3	2.2465	2.2465		3.2280	3.5244	3.5244	3.5244	3.5244
Cl4	2.2465	2.2465	3.2280		3.5244	3.5244	3.5244	3.5244
Cl5	2.0640	4.5006	3.5244	3.5244		3.6149	5.1184	6.2662
Cl6	2.0640	4.5006	3.5244	3.5244	3.6149		6.2662	5.1184
Cl7	4.5006	2.0640	3.5244	3.5244	5.1184	6.2662		3.6149
Cl8	4.5006	2.0640	3.5244	3.5244	6.2662	5.1184	3.6149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Cl3	Al2	88.145	Al1	Cl4	Al2	88.145
Cl3	Al1	Cl4	91.855	Cl3	Al1	Cl5	109.625
Cl3	Al1	Cl6	109.625	Cl3	Al2	Cl4	91.855
Cl3	Al2	Cl7	109.625	Cl3	Al2	Cl8	109.625
Cl4	Al1	Cl5	109.625	Cl4	Al1	Cl6	109.625
Cl4	Al2	Cl7	109.625	Cl4	Al2	Cl8	109.625
Cl5	Al1	Cl6	122.256	Cl7	Al2	Cl8	122.256

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

using model chemistry: LSDA/cc-pV(T+d)Z

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	0.277
2	Al	0.277
3	Cl	-0.001
4	Cl	-0.001
5	Cl	-0.138
6	Cl	-0.138
7	Cl	-0.138
8	Cl	-0.138

<r²>	883.308
(<r²>)^1/2	29.720

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

using model chemistry: LSDA/cc-pV(T+d)Z

States and conformations

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