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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   166  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K x152x
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity x153x
Nuclear Repulsion Energy   159  
HOMO-LUMO Energies HOMO energies   152  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  144  
Internal Coordinates bond lengths bond angles  144 
Products of moments of inertia moments of inertia  153 
Rotational Constants rotational constants  157 
Point Group  157 
Vibrations Vibrational Frequencies vibrations  156 
Vibrational Intensities  155 
Zero-point energies  156 
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  123 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   3  
Conformations   1