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

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


An "x" indicates that data is available. A number indicates how many calculations have been completed.
Property Experiment Calculated Comparison
Enthalpy 298.15K enthalpy of formation      
Enthalpy 0K enthalpy of formation      
Energy 0K   244  
Energy 298.15K   218  
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   219  
HOMO-LUMO Energies HOMO energies   216  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x218  
Internal Coordinates bond lengths bond angles x217x
Products of moments of inertia moments of inertia x212x
Rotational Constants rotational constants x217x
Point Group  220 
Vibrations Vibrational Frequencies vibrations x217x
Vibrational Intensities  205 
Zero-point energies x217x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   204  
Dipole dipole  139 
Quadrupole quadrupole  136 
Polarizability polarizability  147 
Other results Spin   218  
Number of basis functions   5  
Diagnostics   5  
Conformations   1