return to home page

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

All data (experiment and calculated) in the CCCBDB for HCl- (hydrogen chloride anion)

INChI
InChI=1S/ClH/h1H/q-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      
Enthalpy 0K enthalpy of formation      
Energy 0K   224  
Energy 298.15K   10  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  201 
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   218  
HOMO-LUMO Energies HOMO energies   217  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  217  
Internal Coordinates bond lengths bond angles  217 
Products of moments of inertia moments of inertia  211 
Rotational Constants rotational constants  217 
Point Group  219 
Vibrations Vibrational Frequencies vibrations  216 
Vibrational Intensities  201 
Zero-point energies  216 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   123  
Dipole dipole  128 
Quadrupole quadrupole  128 
Polarizability polarizability  128 
Other results Spin   201  
Number of basis functions   35  
Diagnostics   1  
Conformations   1