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

All data (experiment and calculated) in the CCCBDB for CH3SeH (Methane selenol)

INChI
InChI=1/CH4Se/c1-2/h2H,1H3

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   227  
Energy 298.15K   192  
Atomization Enthalpy 298.15K  187 
Atomization Enthalpy 0K  189 
Entropy (298.15K) entropy  169 
Entropy at any temperature   169  
Integrated Heat Capacity integrated heat capacity  169 
Heat Capacity (Cp) Heat capacity  169 
Nuclear Repulsion Energy   204  
HOMO-LUMO Energies HOMO energies   205  
Barriers to Internal Rotation internal rotation x12x
Geometries Cartesians x203  
Internal Coordinates bond lengths bond angles x203x
Products of moments of inertia moments of inertia x199x
Rotational Constants rotational constants x204x
Point Group  206 
Vibrations Vibrational Frequencies vibrations  203 
Vibrational Intensities  198 
Zero-point energies  203 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   134  
Dipole dipole x166x
Quadrupole quadrupole  162 
Polarizability polarizability  160 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1