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

All data (experiment and calculated) in the CCCBDB for SH (Mercapto radical)

Other names
Mercapto; Mercapto radical;

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 x    
Energy 0K   297  
Energy 298.15K   267  
Atomization Enthalpy 298.15K x257x
Atomization Enthalpy 0K x260x
Entropy (298.15K) entropy x241x
Entropy at any temperature   241  
Integrated Heat Capacity integrated heat capacity x241x
Heat Capacity (Cp) Heat capacity x241x
Nuclear Repulsion Energy   256  
HOMO-LUMO Energies HOMO energies   255  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x236  
Internal Coordinates bond lengths bond angles x236x
Products of moments of inertia moments of inertia x237x
Rotational Constants rotational constants x243x
Point Group  246 
Vibrations Vibrational Frequencies vibrations x243x
Vibrational Intensities  212 
Zero-point energies x243x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states x 0  
Electrostatics Atom charges   163  
Dipole dipole x150x
Quadrupole quadrupole  152 
Polarizability polarizability  128 
Other results Spin   175  
Number of basis functions   5  
Diagnostics   6  
Conformations   1