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

All data (experiment and calculated) in the CCCBDB for SH- (mercapto anion)

Other names
HS anion; hydrogensulfide;

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   252  
Energy 298.15K   222  
Atomization Enthalpy 298.15K  5 
Atomization Enthalpy 0K  217 
Entropy (298.15K) entropy  218 
Entropy at any temperature   218  
Integrated Heat Capacity integrated heat capacity  218 
Heat Capacity (Cp) Heat capacity  218 
Nuclear Repulsion Energy   246  
HOMO-LUMO Energies HOMO energies   245  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  246  
Internal Coordinates bond lengths bond angles  246 
Products of moments of inertia moments of inertia  237 
Rotational Constants rotational constants  245 
Point Group  247 
Vibrations Vibrational Frequencies vibrations  244 
Vibrational Intensities  225 
Zero-point energies  244 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   128  
Dipole dipole  140 
Quadrupole quadrupole  138 
Polarizability polarizability  142 
Other results Spin   4  
Number of basis functions   5  
Diagnostics   1  
Conformations   1