CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-1295.74	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	474.96	J K^-1 mol^-1	webbook
Heat Capacity (298.15K)	158.40	J K^-1 mol^-1	webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rAlCl	2.040	0.040	1	3			1976Hellwege(II/7)	ED
rAlCl	2.240	0.040	1	5			1976Hellwege(II/7)
aClAlCl	122	6	5	1	6		1976Hellwege(II/7)
aClAlCl	87	6	3	1	4

Atom	x (Å)	y (Å)	z (Å)
Al1	1.6248	0.0000	0.0000
Al2	-1.6248	0.0000	0.0000
Cl3	0.0000	0.0000	1.5419
Cl4	0.0000	0.0000	-1.5419
Cl5	2.6138	1.7842	0.0000
Cl6	2.6138	-1.7842	0.0000
Cl7	-2.6138	1.7842	0.0000
Cl8	-2.6138	-1.7842	0.0000

	Al1	Al2	Cl3	Cl4	Cl5	Cl6	Cl7	Cl8
Al1		3.2496	2.2400	2.2400	2.0400	2.0400	4.5988	4.5988
Al2	3.2496		2.2400	2.2400	4.5988	4.5988	2.0400	2.0400
Cl3	2.2400	2.2400		3.0838	3.5204	3.5204	3.5204	3.5204
Cl4	2.2400	2.2400	3.0838		3.5204	3.5204	3.5204	3.5204
Cl5	2.0400	4.5988	3.5204	3.5204		3.5684	5.2276	6.3294
Cl6	2.0400	4.5988	3.5204	3.5204	3.5684		6.3294	5.2276
Cl7	4.5988	2.0400	3.5204	3.5204	5.2276	6.3294		3.5684
Cl8	4.5988	2.0400	3.5204	3.5204	6.3294	5.2276	3.5684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Al1	Cl3	Al2	92.999	Al1	Cl4	Al2	92.999
Cl3	Al1	Cl4	87.001	Cl3	Al1	Cl5	110.589
Cl3	Al1	Cl6	110.589	Cl3	Al2	Cl4	87.001
Cl3	Al2	Cl7	110.589	Cl3	Al2	Cl8	110.589
Cl4	Al1	Cl5	110.589	Cl4	Al1	Cl6	110.589
Cl4	Al2	Cl7	110.589	Cl4	Al2	Cl8	110.589
Cl5	Al1	Cl6	122.000	Cl7	Al2	Cl8	122.000

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_G	D_2h	True							D_2h	0	2

squib	reference	DOI
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
2015Tha/Wu:144302	AJ Thakkar, T Wu "How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?" J. Chem. Phys. 143, 144302 (2015)	10.1063/1.4932594
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for Al2Cl6 (Aluminum, di-μ-chlorotetrachlorodi-)

Experimental data for Al₂Cl₆ (Aluminum, di-μ-chlorotetrachlorodi-)