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

All data (experiment and calculated) in the CCCBDB for BeOH (beryllium hydroxide)

Other names
BeOH; Beryllium hydroxide;
INChI
InChI=1/Be.H2O/h;1H2/q+1;/p-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 x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   256  
Energy 298.15K   209  
Atomization Enthalpy 298.15K x205x
Atomization Enthalpy 0K x223x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   217  
HOMO-LUMO Energies HOMO energies   189  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  189  
Internal Coordinates bond lengths bond angles  189 
Products of moments of inertia moments of inertia  203 
Rotational Constants rotational constants  208 
Point Group  221 
Vibrations Vibrational Frequencies vibrations  207 
Vibrational Intensities  195 
Zero-point energies  207 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  154 
Quadrupole quadrupole  155 
Polarizability polarizability  134 
Other results Spin   161  
Number of basis functions   6  
Diagnostics   5  
Conformations   1