return to home page

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

All data (experiment and calculated) in the CCCBDB for AlF (Aluminum monofluoride)

Other names
Aluminum fluoride; Aluminum monofluoride; aluminum(I) fluoride;
INChI
InChI=1/Al.FH/h;1H/q+1;/p-1

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   297  
Energy 298.15K   261  
Atomization Enthalpy 298.15K x251x
Atomization Enthalpy 0K x260x
Entropy (298.15K) entropy x243x
Entropy at any temperature   243  
Integrated Heat Capacity integrated heat capacity x243x
Heat Capacity (Cp) Heat capacity x243x
Nuclear Repulsion Energy   259  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x232  
Internal Coordinates bond lengths bond angles x232x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x242x
Point Group  244 
Vibrations Vibrational Frequencies vibrations x240x
Vibrational Intensities  216 
Zero-point energies x240x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   172  
Dipole dipole x166x
Quadrupole quadrupole  161 
Polarizability polarizability  150 
Other results Spin   9  
Number of basis functions   5  
Diagnostics   6  
Conformations   1