return to home page

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

All data (experiment and calculated) in the CCCBDB for CH3CHS (Thioacetaldehyde)

Other names
Thioacetaldehyde; ethanethial;
INChI
InChI=1/C2H4S/c1-2-3/h2H,1H3

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      
Energy 0K   247  
Energy 298.15K   214  
Atomization Enthalpy 298.15K x208x
Atomization Enthalpy 0K  214 
Entropy (298.15K) entropy  195 
Entropy at any temperature   195  
Integrated Heat Capacity integrated heat capacity  195 
Heat Capacity (Cp) Heat capacity  195 
Nuclear Repulsion Energy   215  
HOMO-LUMO Energies HOMO energies   208  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians x188  
Internal Coordinates bond lengths bond angles x188x
Products of moments of inertia moments of inertia  195 
Rotational Constants rotational constants  200 
Point Group  202 
Vibrations Vibrational Frequencies vibrations  195 
Vibrational Intensities  190 
Zero-point energies  195 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   165  
Dipole dipole  158 
Quadrupole quadrupole  151 
Polarizability polarizability  141 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1