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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   1057  
Energy 298.15K   222  
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   1027  
HOMO-LUMO Energies HOMO energies   983  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x987  
Internal Coordinates bond lengths bond angles x987x
Products of moments of inertia moments of inertia  978 
Rotational Constants rotational constants  990 
Point Group  1022 
Vibrations Vibrational Frequencies vibrations x988x
Vibrational Intensities  844 
Zero-point energies x988x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   532  
Dipole dipole x643x
Quadrupole quadrupole  582 
Polarizability polarizability  535 
Other results Spin   0  
Number of basis functions   37  
Diagnostics   5  
Conformations   1