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

All data (experiment and calculated) in the CCCBDB for HS2 (Thiosulfeno 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      
Enthalpy 0K enthalpy of formation      
Energy 0K   401  
Energy 298.15K   9  
Atomization Enthalpy 298.15K  0 
Atomization Enthalpy 0K  0 
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   402  
HOMO-LUMO Energies HOMO energies   402  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  402  
Internal Coordinates bond lengths bond angles  402 
Products of moments of inertia moments of inertia  395 
Rotational Constants rotational constants  402 
Point Group  403 
Vibrations Vibrational Frequencies vibrations x401x
Vibrational Intensities  344 
Zero-point energies x401x
Vibrational scaling factors x
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   231  
Dipole dipole  303 
Quadrupole quadrupole  270 
Polarizability polarizability  215 
Other results Spin   402  
Number of basis functions   31  
Diagnostics   0  
Conformations   1