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

All data (experiment and calculated) in the CCCBDB for C5H12S (Ethyl propyl sulfide)

Other names
1-(Ethylthio)propane; 3-Thiahexane; Ethyl n-propyl sulfide; sulfide, ethyl propyl; Ethyl propyl sulphide; Ethyl propyl thio ether; n-C3H7SC2H5; Propane, 1-(ethylthio)-; Propyl ethyl sulfide; Sulfide, ethyl propyl; ethyl(propyl)sulfane;
INChI
InChI=1/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3

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 x    
Energy 0K   181  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K x152x
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  158  
Internal Coordinates bond lengths bond angles  158 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  172 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  149 
Quadrupole quadrupole  144 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1