return to home page

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

All data (experiment and calculated) in the CCCBDB for SCl- (sulfur monochloride anion)

INChI
InChI=1S/ClS/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   248  
Energy 298.15K   11  
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   242  
HOMO-LUMO Energies HOMO energies   242  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  242  
Internal Coordinates bond lengths bond angles  242 
Products of moments of inertia moments of inertia  234 
Rotational Constants rotational constants  242 
Point Group  243 
Vibrations Vibrational Frequencies vibrations  241 
Vibrational Intensities  227 
Zero-point energies  241 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   131  
Dipole dipole  142 
Quadrupole quadrupole  140 
Polarizability polarizability  144 
Other results Spin   16  
Number of basis functions   37  
Diagnostics   1  
Conformations   1