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

All data (experiment and calculated) in the CCCBDB for CaCl2 (Calcium Chloride)


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation x    
Enthalpy 0K enthalpy of formation x    
Energy 0K   275  
Energy 298.15K   9  
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   275  
HOMO-LUMO Energies HOMO energies   275  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  275  
Internal Coordinates bond lengths bond angles  275 
Products of moments of inertia moments of inertia  268 
Rotational Constants rotational constants  275 
Point Group  276 
Vibrations Vibrational Frequencies vibrations  274 
Vibrational Intensities  251 
Zero-point energies  274 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   169  
Dipole dipole  223 
Quadrupole quadrupole  196 
Polarizability polarizability  169 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   0  
Conformations   1