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 BeH (beryllium monohydride)

1907021335
Other names
Beryllium hydride;
INChI
InChI=1S/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   609  
Energy 298.15K   579  
Atomization Enthalpy 298.15K x26x
Atomization Enthalpy 0K x31x
Entropy (298.15K) entropy x4x
Entropy at any temperature   4  
Integrated Heat Capacity integrated heat capacity x4x
Heat Capacity (Cp) Heat capacity x4x
Nuclear Repulsion Energy   587  
HOMO-LUMO Energies HOMO energies   479  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x563  
Internal Coordinates bond lengths bond angles x562x
Products of moments of inertia moments of inertia x564x
Rotational Constants rotational constants x574x
Point Group  593 
Vibrations Vibrational Frequencies vibrations fun. har.572x
Vibrational Intensities  678 
Zero-point energies x572x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   316  
Dipole dipole  382 
Quadrupole quadrupole  332 
Polarizability polarizability  367 
Other results Spin   585  
Number of basis functions   51  
Conformations   1