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   230  
Energy 298.15K   213  
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   198  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  15 
Geometries Cartesians x172  
Internal Coordinates bond lengths bond angles x172x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  183 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  180 
Vibrational Intensities  175 
Zero-point energies  180 
Vibrational scaling factors  
Anharmonic frequencies and constants   4  
Electronic States Electronic states x 0  
Electrostatics Atom charges   155  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   28  
Diagnostics   5  
Conformations   1