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

All data (experiment and calculated) in the CCCBDB for BeH (beryllium monohydride)

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

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   815  
Energy 298.15K   257  
Atomization Enthalpy 298.15K x234x
Atomization Enthalpy 0K x245x
Entropy (298.15K) entropy x216x
Entropy at any temperature   216  
Integrated Heat Capacity integrated heat capacity x216x
Heat Capacity (Cp) Heat capacity x216x
Nuclear Repulsion Energy   786  
HOMO-LUMO Energies HOMO energies   655  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x745  
Internal Coordinates bond lengths bond angles x745x
Products of moments of inertia moments of inertia x751x
Rotational Constants rotational constants x763x
Point Group  786 
Vibrations Vibrational Frequencies vibrations x763x
Vibrational Intensities  666 
Zero-point energies x763x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   434  
Dipole dipole  528 
Quadrupole quadrupole  481 
Polarizability polarizability  402 
Other results Spin   695  
Number of basis functions   37  
Diagnostics   5  
Conformations   1