return to home page

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

All data (experiment and calculated) in the CCCBDB for BeH2 (beryllium dihydride)

Other names
Beryllium hydride;
INChI
InChI=1/Be.2H

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   620  
Energy 298.15K   249  
Atomization Enthalpy 298.15K x238x
Atomization Enthalpy 0K x247x
Entropy (298.15K) entropy x213x
Entropy at any temperature   213  
Integrated Heat Capacity integrated heat capacity x213x
Heat Capacity (Cp) Heat capacity x213x
Nuclear Repulsion Energy   589  
HOMO-LUMO Energies HOMO energies   507  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x551  
Internal Coordinates bond lengths bond angles  551 
Products of moments of inertia moments of inertia  562 
Rotational Constants rotational constants  572 
Point Group  589 
Vibrations Vibrational Frequencies vibrations  572 
Vibrational Intensities  502 
Zero-point energies  572 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   339  
Dipole dipole x409x
Quadrupole quadrupole  380 
Polarizability polarizability  327 
Other results Spin   0  
Number of basis functions   60  
Diagnostics   5  
Conformations   1