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

All data (experiment and calculated) in the CCCBDB for BeH- (berylium monohydride anion)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   262  
Energy 298.15K   238  
Atomization Enthalpy 298.15K  6 
Atomization Enthalpy 0K  219 
Entropy (298.15K) entropy  219 
Entropy at any temperature   219  
Integrated Heat Capacity integrated heat capacity  219 
Heat Capacity (Cp) Heat capacity  219 
Nuclear Repulsion Energy   81  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia  247 
Rotational Constants rotational constants  255 
Point Group  257 
Vibrations Vibrational Frequencies vibrations  256 
Vibrational Intensities  234 
Zero-point energies  256 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole  146 
Quadrupole quadrupole  144 
Polarizability polarizability  148 
Other results Spin   8  
Number of basis functions   37  
Diagnostics   1  
Conformations   1