return to home page

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

All data (experiment and calculated) in the CCCBDB for CS- (carbon monosulfide anion)

INChI
InChI=1S/CS/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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   231  
Energy 298.15K   10  
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   227  
HOMO-LUMO Energies HOMO energies   226  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  226  
Internal Coordinates bond lengths bond angles  226 
Products of moments of inertia moments of inertia  219 
Rotational Constants rotational constants  226 
Point Group  228 
Vibrations Vibrational Frequencies vibrations  226 
Vibrational Intensities  212 
Zero-point energies  226 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   132  
Dipole dipole  136 
Quadrupole quadrupole  136 
Polarizability polarizability  136 
Other results Spin   213  
Number of basis functions   33  
Diagnostics   1  
Conformations   1