return to home page

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   206  
Energy 298.15K   7  
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   205  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  204  
Internal Coordinates bond lengths bond angles  204 
Products of moments of inertia moments of inertia  199 
Rotational Constants rotational constants  204 
Point Group  206 
Vibrations Vibrational Frequencies vibrations  203 
Vibrational Intensities  190 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   130  
Dipole dipole  130 
Quadrupole quadrupole  126 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   20  
Diagnostics   0  
Conformations   2 x