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   449  
Energy 298.15K   16  
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   444  
HOMO-LUMO Energies HOMO energies   443  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  443  
Internal Coordinates bond lengths bond angles  443 
Products of moments of inertia moments of inertia  430 
Rotational Constants rotational constants  441 
Point Group  445 
Vibrations Vibrational Frequencies vibrations  441 
Vibrational Intensities  411 
Zero-point energies  441 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 227  
Electrostatics Atom charges   245  
Dipole dipole  266 
Quadrupole quadrupole  263 
Polarizability polarizability  269 
Other results Spin   208  
Number of basis functions   5  
Diagnostics   0  
Conformations   1