return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H10S (3-Ethylthio-1-propene)

Other names
3-Ethylthio-1-propene; Allyl ethyl sulfide; allyl(ethyl)sulfane;
INChI
InChI=1/C5H10S/c1-3-5-6-4-2/h3H,1,4-5H2,2H3

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   166  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  152 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   160  
HOMO-LUMO Energies HOMO energies   153  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  158 
Vibrations Vibrational Frequencies vibrations  157 
Vibrational Intensities  156 
Zero-point energies  157 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   138  
Dipole dipole  140 
Quadrupole quadrupole  137 
Polarizability polarizability  124 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1