return to home page

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

All data (experiment and calculated) in the CCCBDB for CaOH (Calcium monohydroxide)

INChI
InChI=1S/Ca.H2O/h;1H2/q+1;/p-1

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   164  
Energy 298.15K   5  
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   164  
HOMO-LUMO Energies HOMO energies   164  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x164  
Internal Coordinates bond lengths bond angles x164x
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  165 
Vibrations Vibrational Frequencies vibrations x163x
Vibrational Intensities  144 
Zero-point energies x163x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   79  
Dipole dipole  78 
Quadrupole quadrupole  76 
Polarizability polarizability  80 
Other results Spin   163  
Number of basis functions   18  
Diagnostics   0  
Conformations   1