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

All data (experiment and calculated) in the CCCBDB for CH3CSCH3 (Thioacetone)


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   322  
Energy 298.15K   6  
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   320  
HOMO-LUMO Energies HOMO energies   320  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  320  
Internal Coordinates bond lengths bond angles  320 
Products of moments of inertia moments of inertia  309 
Rotational Constants rotational constants x316x
Point Group  321 
Vibrations Vibrational Frequencies vibrations  315 
Vibrational Intensities  315 
Zero-point energies  315 
Vibrational scaling factors  
Anharmonic frequencies and constants      
Electronic States Electronic states   0  
Electrostatics Atom charges   197  
Dipole dipole  261 
Quadrupole quadrupole  230 
Polarizability polarizability  197 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   0  
Conformations   1