return to home page

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

All data (experiment and calculated) in the CCCBDB for BeF (Beryllium monofluoride)

Other names
Beryllium fluoride;
INChI
InChI=1/Be.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   260  
Energy 298.15K   230  
Atomization Enthalpy 298.15K x223x
Atomization Enthalpy 0K x234x
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   222  
HOMO-LUMO Energies HOMO energies   194  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x197  
Internal Coordinates bond lengths bond angles x197x
Products of moments of inertia moments of inertia x213x
Rotational Constants rotational constants x218x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x218x
Vibrational Intensities  200 
Zero-point energies x218x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  149 
Quadrupole quadrupole  151 
Polarizability polarizability  134 
Other results Spin   153  
Number of basis functions   35  
Diagnostics   5  
Conformations   1