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

All data (experiment and calculated) in the CCCBDB for AlF3 (Aluminum trifluoride)

Other names
Aluminium fluorure; Aluminum fluoride; Aluminum fluoride (AlF3); Aluminum trifluoride; Fluorid hlinity;
INChI
InChI=1/Al.3FH/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   228  
Energy 298.15K   214  
Atomization Enthalpy 298.15K x207x
Atomization Enthalpy 0K x210x
Entropy (298.15K) entropy x197x
Entropy at any temperature   197  
Integrated Heat Capacity integrated heat capacity x197x
Heat Capacity (Cp) Heat capacity x197x
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia  182 
Rotational Constants rotational constants  188 
Point Group  193 
Vibrations Vibrational Frequencies vibrations x186x
Vibrational Intensities  183 
Zero-point energies x186x
Vibrational scaling factors x
Anharmonic frequencies and constants   1  
Electronic States Electronic states x 0  
Electrostatics Atom charges   149  
Dipole dipole x149x
Quadrupole quadrupole  145 
Polarizability polarizability  152 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1