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

All data (experiment and calculated) in the CCCBDB for C4H8OS (s-Ethyl thioacetate)

Other names
Acetic acid, thio-, S-ethyl ester; Ethanethioic acid S-ethyl ester; Ethyl thioacetate; Ethyl thiolacetate; S-Ethyl ethanethioate; S-Ethyl thioacetate; S-Ethyl thiolacetate; Thioacetic acid, ethyl ester;
INChI
InChI=1/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3

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   181  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  157  
Internal Coordinates bond lengths bond angles  157 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  172 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  167 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1