return to home page

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

All data (experiment and calculated) in the CCCBDB for HSe (Selenium monohydride)

INChI
InChI=1/HSe/h1H

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   232  
Energy 298.15K   216  
Atomization Enthalpy 298.15K  200 
Atomization Enthalpy 0K  202 
Entropy (298.15K) entropy  196 
Entropy at any temperature   196  
Integrated Heat Capacity integrated heat capacity  196 
Heat Capacity (Cp) Heat capacity  196 
Nuclear Repulsion Energy   207  
HOMO-LUMO Energies HOMO energies   203  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x206  
Internal Coordinates bond lengths bond angles x206x
Products of moments of inertia moments of inertia x203x
Rotational Constants rotational constants x206x
Point Group  208 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  194 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   198  
Dipole dipole  133 
Quadrupole quadrupole  132 
Polarizability polarizability  140 
Other results Spin   206  
Number of basis functions   27  
Diagnostics   5  
Conformations   1