return to home page

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

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

INChI
InChI=1S/Be.H/q+1;

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   263  
Energy 298.15K   240  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x221x
Entropy at any temperature   221  
Integrated Heat Capacity integrated heat capacity  221 
Heat Capacity (Cp) Heat capacity  221 
Nuclear Repulsion Energy   257  
HOMO-LUMO Energies HOMO energies   257  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  243  
Internal Coordinates bond lengths bond angles  243 
Products of moments of inertia moments of inertia  248 
Rotational Constants rotational constants  256 
Point Group  258 
Vibrations Vibrational Frequencies vibrations  257 
Vibrational Intensities  235 
Zero-point energies  257 
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   0  
Number of basis functions   37  
Diagnostics   1  
Conformations   1