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

All data (experiment and calculated) in the CCCBDB for AlF2Cl (Aluminum chloride difluoride)

Other names
Aluminum chloride fluoride;
INChI
InChI=1/Al.ClH.2FH/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   238  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x199x
Atomization Enthalpy 0K x204x
Entropy (298.15K) entropy x191x
Entropy at any temperature   191  
Integrated Heat Capacity integrated heat capacity x191x
Heat Capacity (Cp) Heat capacity x191x
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  197 
Rotational Constants rotational constants  202 
Point Group  202 
Vibrations Vibrational Frequencies vibrations x197x
Vibrational Intensities  194 
Zero-point energies x197x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   159  
Dipole dipole  157 
Quadrupole quadrupole  154 
Polarizability polarizability  139 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1