return to home page

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

All data (experiment and calculated) in the CCCBDB for HSSSH (trisulfane)


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   350  
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   351  
HOMO-LUMO Energies HOMO energies   350  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  350  
Internal Coordinates bond lengths bond angles  350 
Products of moments of inertia moments of inertia  337 
Rotational Constants rotational constants  346 
Point Group  352 
Vibrations Vibrational Frequencies vibrations  344 
Vibrational Intensities  317 
Zero-point energies  344 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   211  
Dipole dipole  287 
Quadrupole quadrupole  247 
Polarizability polarizability  211 
Other results Spin   0  
Number of basis functions   32  
Diagnostics   0  
Conformations   2 x