return to home page

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

All data (experiment and calculated) in the CCCBDB for CS2- (Carbon disulfide anion)


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 x    
Enthalpy 0K enthalpy of formation      
Energy 0K   370  
Energy 298.15K   9  
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   371  
HOMO-LUMO Energies HOMO energies   371  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  371  
Internal Coordinates bond lengths bond angles  371 
Products of moments of inertia moments of inertia  363 
Rotational Constants rotational constants  370 
Point Group  372 
Vibrations Vibrational Frequencies vibrations  370 
Vibrational Intensities  320 
Zero-point energies  370 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   213  
Dipole dipole  284 
Quadrupole quadrupole  253 
Polarizability polarizability  201 
Other results Spin   371  
Number of basis functions   35  
Diagnostics   0  
Conformations   1