return to home page

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

All data (experiment and calculated) in the CCCBDB for CaH (Calcium monohydride)

INChI
InChI=1S/Ca.H

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   509  
Energy 298.15K   171  
Atomization Enthalpy 298.15K  138 
Atomization Enthalpy 0K  139 
Entropy (298.15K) entropy  158 
Entropy at any temperature   158  
Integrated Heat Capacity integrated heat capacity  158 
Heat Capacity (Cp) Heat capacity  158 
Nuclear Repulsion Energy   507  
HOMO-LUMO Energies HOMO energies   451  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x506  
Internal Coordinates bond lengths bond angles x506x
Products of moments of inertia moments of inertia x495x
Rotational Constants rotational constants x505x
Point Group  508 
Vibrations Vibrational Frequencies vibrations x506x
Vibrational Intensities  429 
Zero-point energies x506x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   293  
Dipole dipole  333 
Quadrupole quadrupole  306 
Polarizability polarizability  266 
Other results Spin   507  
Number of basis functions   28  
Diagnostics   0  
Conformations   1