return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All data (experiment and calculated) in the CCCBDB for BeF2 (Beryllium fluoride)

1907021335
INChI
InChI=1S/Be.2FH/h;2*1H/q+2;;/p-2

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   363  
Energy 298.15K   355  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   362  
HOMO-LUMO Energies HOMO energies   365  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x365  
Internal Coordinates bond lengths bond angles x364x
Products of moments of inertia moments of inertia  355 
Rotational Constants rotational constants  364 
Point Group  366 
Vibrations Vibrational Frequencies vibrations fun. 362x
Vibrational Intensities  333 
Zero-point energies x362x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   227  
Dipole dipole  297 
Quadrupole quadrupole  264 
Polarizability polarizability  267 
Other results Spin   0  
Number of basis functions   31  
Conformations   1