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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   239  
Energy 298.15K   208  
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   200  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  173  
Internal Coordinates bond lengths bond angles  173 
Products of moments of inertia moments of inertia  187 
Rotational Constants rotational constants  191 
Point Group  204 
Vibrations Vibrational Frequencies vibrations  192 
Vibrational Intensities  180 
Zero-point energies  192 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  143 
Quadrupole quadrupole  146 
Polarizability polarizability  124 
Other results Spin   144  
Number of basis functions   24  
Diagnostics   5  
Conformations   1