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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;
INChI
InChI=1S/H2S/h1H2/p-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   242  
Energy 298.15K   221  
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   236  
HOMO-LUMO Energies HOMO energies   235  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  236  
Internal Coordinates bond lengths bond angles  236 
Products of moments of inertia moments of inertia  229 
Rotational Constants rotational constants  236 
Point Group  237 
Vibrations Vibrational Frequencies vibrations  235 
Vibrational Intensities  216 
Zero-point energies  235 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   130  
Dipole dipole  135 
Quadrupole quadrupole  135 
Polarizability polarizability  136 
Other results Spin   4  
Number of basis functions   32  
Diagnostics   1  
Conformations   1