return to home page

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

All data (experiment and calculated) in the CCCBDB for SeS- (selenium monosulfide anion)

INChI
InChI=1S/SSe/c1-2/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   213  
Energy 298.15K   8  
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   208  
HOMO-LUMO Energies HOMO energies   207  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  207  
Internal Coordinates bond lengths bond angles  207 
Products of moments of inertia moments of inertia  202 
Rotational Constants rotational constants  207 
Point Group  209 
Vibrations Vibrational Frequencies vibrations x207x
Vibrational Intensities  193 
Zero-point energies x207x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   117  
Dipole dipole  121 
Quadrupole quadrupole  121 
Polarizability polarizability  122 
Other results Spin   205  
Number of basis functions   26  
Diagnostics   1  
Conformations   1