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

1907021335
Other names
Mercapto; Mercapto radical; Sulfanyl; λ1-Sulfane;
INChI
InChI=1S/HS/h1H

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 x    
Energy 0K   766  
Energy 298.15K   663  
Atomization Enthalpy 298.15K x27x
Atomization Enthalpy 0K x29x
Entropy (298.15K) entropy x13x
Entropy at any temperature   13  
Integrated Heat Capacity integrated heat capacity x13x
Heat Capacity (Cp) Heat capacity x13x
Nuclear Repulsion Energy   735  
HOMO-LUMO Energies HOMO energies   598  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x721  
Internal Coordinates bond lengths bond angles x720x
Products of moments of inertia moments of inertia x712x
Rotational Constants rotational constants x722x
Point Group  742 
Vibrations Vibrational Frequencies vibrations fun. har.719x
Vibrational Intensities  840 
Zero-point energies x719x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Raman frequencies and intensities   5  
Electronic States Electronic states x 0  
Electrostatics Atom charges   410  
Dipole dipole x504x
Quadrupole quadrupole  449 
Polarizability polarizability  401 
Other results Spin   745  
Number of basis functions   108  
Conformations   1