return to home page

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

All data (experiment and calculated) in the CCCBDB for BeCl (beryllium chloride)

Other names
Beryllium chloride;
INChI
InChI=1/Be.ClH/h;1H/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   255  
Energy 298.15K   218  
Atomization Enthalpy 298.15K x211x
Atomization Enthalpy 0K x224x
Entropy (298.15K) entropy x198x
Entropy at any temperature   198  
Integrated Heat Capacity integrated heat capacity x198x
Heat Capacity (Cp) Heat capacity x198x
Nuclear Repulsion Energy   223  
HOMO-LUMO Energies HOMO energies   198  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x207  
Internal Coordinates bond lengths bond angles x207x
Products of moments of inertia moments of inertia x215x
Rotational Constants rotational constants x220x
Point Group  226 
Vibrations Vibrational Frequencies vibrations x219x
Vibrational Intensities  198 
Zero-point energies x219x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   151  
Dipole dipole  147 
Quadrupole quadrupole  149 
Polarizability polarizability  132 
Other results Spin   152  
Number of basis functions   5  
Diagnostics   5  
Conformations   1