return to home page

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 enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   242  
Energy 298.15K   211  
Atomization Enthalpy 298.15K x204x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x192x
Entropy at any temperature   192  
Integrated Heat Capacity integrated heat capacity x192x
Heat Capacity (Cp) Heat capacity x192x
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia  193 
Rotational Constants rotational constants  198 
Point Group  199 
Vibrations Vibrational Frequencies vibrations x193x
Vibrational Intensities  191 
Zero-point energies x193x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x156x
Quadrupole quadrupole  152 
Polarizability polarizability  136 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   5  
Conformations   1