![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
---|
Aluminum chloride; Aluminum chloride, dimer; dialuminum hexachloride; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/2Al.4ClH.2Cl/h;;4*1H;;/q2*+2;;;;;;/p-4 | GHSXCATXXREJIA-UHFFFAOYSA-J | Cl[Al]1(Cl)Cl[Al](Cl)(Cl)Cl1 |
State | Conformation |
---|---|
1AG | D2H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
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 |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
---|
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |