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

All data (experiment and calculated) in the CCCBDB for AlFCl2 (Aluminum dichloride fluoride)

Other names
Aluminum chloride fluoride; aluminum dichloride fluoride;
INChI
InChI=1/Al.2ClH.FH/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   241  
Energy 298.15K   208  
Atomization Enthalpy 298.15K x201x
Atomization Enthalpy 0K x207x
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   209  
HOMO-LUMO Energies HOMO energies   199  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles  190 
Products of moments of inertia moments of inertia  196 
Rotational Constants rotational constants  201 
Point Group  202 
Vibrations Vibrational Frequencies vibrations x196x
Vibrational Intensities  193 
Zero-point energies x196x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  158 
Quadrupole quadrupole  154 
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1