return to home page

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

All data (experiment and calculated) in the CCCBDB for HSe+ (selenium monohydride cation)

INChI
InChI=1S/HSe/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   428  
Energy 298.15K   12  
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   423  
HOMO-LUMO Energies HOMO energies   422  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  422  
Internal Coordinates bond lengths bond angles  422 
Products of moments of inertia moments of inertia  415 
Rotational Constants rotational constants  422 
Point Group  424 
Vibrations Vibrational Frequencies vibrations  422 
Vibrational Intensities  392 
Zero-point energies  422 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 217  
Electrostatics Atom charges   249  
Dipole dipole  257 
Quadrupole quadrupole  258 
Polarizability polarizability  258 
Other results Spin   195  
Number of basis functions   27  
Diagnostics   0  
Conformations   1