I.B.3. (II.A.2.)

All data (experiment and calculated) in the CCCBDB for AlCl₃ (Aluminum trichloride)

Other names
Alluminio(cloruro di); Aluminium trichloride; Aluminium, (chlorure d'); Aluminiumchlorid; Aluminum chloride; Aluminum chloride (1:3); Aluminum chloride (AlCl3); Aluminum trichloride; Chlorure d'aluminium; Drysol; NSC 143016; PAC (salt); Pearsall; Trichloroaluminum; UN 1726; UN 2581;

INChI
InChI=1/Al.3ClH/h;3*1H/q+3;;;/p-3

An "x" indicates that data is available. A number indicates how many calculations have been completed.

Property		Experiment	Calculated	Comparison
Energies Entropies	Enthalpy 298.15K	x
	Enthalpy 0K	x
	Energy 0K		226
	Energy 298.15K		210
	Atomization Enthalpy 298.15K	x	204	x
	Atomization Enthalpy 0K	x	210	x
	Entropy (298.15K)	x	192	x
	Entropy at any temperature		192
	Integrated Heat Capacity	x	192	x
	Heat Capacity (Cp)	x	192	x
	Nuclear Repulsion Energy		191
	HOMO-LUMO Energies		180
	Barriers to Internal Rotation		0
Geometries	Cartesians	x	173
	Internal Coordinates	x	173	x
	Products of moments of inertia		178
	Rotational Constants		182
	Point Group		183
Vibrations	Vibrational Frequencies	x	179	x
	Vibrational Intensities		177
	Zero-point energies	x	179	x
	Vibrational scaling factors	x
	Anharmonic frequencies and constants		1
Electronic States	Electronic states	x	0
Electrostatics	Atom charges		148
	Dipole	x	146	x
	Quadrupole		144
	Polarizability		127
Other results	Spin		0
	Number of basis functions		27
	Diagnostics		5
	Conformations		1