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

All data (experiment and calculated) in the CCCBDB for HCS- (Thioformyl 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      
Enthalpy 0K enthalpy of formation      
Energy 0K   256  
Energy 298.15K   13  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  223 
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   250  
HOMO-LUMO Energies HOMO energies   249  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  249  
Internal Coordinates bond lengths bond angles  249 
Products of moments of inertia moments of inertia  240 
Rotational Constants rotational constants  250 
Point Group  252 
Vibrations Vibrational Frequencies vibrations  248 
Vibrational Intensities  235 
Zero-point energies  248 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   18  
Electrostatics Atom charges   131  
Dipole dipole  147 
Quadrupole quadrupole  140 
Polarizability polarizability  147 
Other results Spin   21  
Number of basis functions   5  
Diagnostics   0  
Conformations   1