return to home page

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

All data (experiment and calculated) in the CCCBDB for BeCl2 (Beryllium chloride)

INChI
InChI=1S/Be.2ClH/h;2*1H/q+2;;/p-2

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   335  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy x0x
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity x0x
Heat Capacity (Cp) Heat capacity x0x
Nuclear Repulsion Energy   336  
HOMO-LUMO Energies HOMO energies   336  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x336  
Internal Coordinates bond lengths bond angles x336x
Products of moments of inertia moments of inertia  328 
Rotational Constants rotational constants  336 
Point Group  337 
Vibrations Vibrational Frequencies vibrations  335 
Vibrational Intensities  302 
Zero-point energies  335 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   201  
Dipole dipole  269 
Quadrupole quadrupole  238 
Polarizability polarizability  201 
Other results Spin   0  
Number of basis functions   31  
Diagnostics   0  
Conformations   1