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

All data (experiment and calculated) in the CCCBDB for SH+ (sulfur monohydride cation)


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   258  
Energy 298.15K   11  
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   254  
HOMO-LUMO Energies HOMO energies   252  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x253  
Internal Coordinates bond lengths bond angles x253x
Products of moments of inertia moments of inertia x243x
Rotational Constants rotational constants x251x
Point Group  255 
Vibrations Vibrational Frequencies vibrations  251 
Vibrational Intensities  236 
Zero-point energies  251 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states x 9  
Electrostatics Atom charges   132  
Dipole dipole  148 
Quadrupole quadrupole  148 
Polarizability polarizability  151 
Other results Spin   227  
Number of basis functions   5  
Diagnostics   1  
Conformations   1