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

All data (experiment and calculated) in the CCCBDB for AlCl (Aluminum monochloride)

Other names
Aluminum chloride; Aluminum monochloride; aluminum(I) chloride;

An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   470  
Energy 298.15K   12  
Atomization Enthalpy 298.15K x0x
Atomization Enthalpy 0K x0x
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   469  
HOMO-LUMO Energies HOMO energies   437  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x469  
Internal Coordinates bond lengths bond angles x469x
Products of moments of inertia moments of inertia x461x
Rotational Constants rotational constants x469x
Point Group  470 
Vibrations Vibrational Frequencies vibrations x469x
Vibrational Intensities  416 
Zero-point energies x469x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   267  
Dipole dipole  343 
Quadrupole quadrupole  297 
Polarizability polarizability  267 
Other results Spin   3  
Number of basis functions   36  
Diagnostics   6  
Conformations   1