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

All data (experiment and calculated) in the CCCBDB for CaH2 (Calcium Hydride)

Other names
Calcium dihydride; calcium hydride;
INChI
1S/Ca.2H

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      
Enthalpy 0K enthalpy of formation      
Energy 0K   196  
Energy 298.15K   5  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
Entropy (298.15K) entropy  0 
Entropy at any temperature   0  
Integrated Heat Capacity integrated heat capacity  0 
Heat Capacity (Cp) Heat capacity  0 
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   195  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  194  
Internal Coordinates bond lengths bond angles  194 
Products of moments of inertia moments of inertia  191 
Rotational Constants rotational constants  194 
Point Group  196 
Vibrations Vibrational Frequencies vibrations  194 
Vibrational Intensities  181 
Zero-point energies  194 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   125  
Dipole dipole  125 
Quadrupole quadrupole  124 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   19  
Diagnostics   0  
Conformations   2 x