return to home page

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

All data (experiment and calculated) in the CCCBDB for C5H12S (Propane, 2-(ethylthio)-)

Other names
2-(Ethylthio)propane; 2-Methyl-3-thiapentane; Ethyl isopropyl sulfide; Isopropyl ethyl sulfide; Isopropyl ethyl sulphide; Propane, 2-(ethylthio)-; Sulfide, ethyl isopropyl; ethyl(isopropyl)sulfane;
INChI
InChI=1/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3

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   180  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x151x
Atomization Enthalpy 0K  151 
Entropy (298.15K) entropy  153 
Entropy at any temperature   153  
Integrated Heat Capacity integrated heat capacity  153 
Heat Capacity (Cp) Heat capacity  153 
Nuclear Repulsion Energy   175  
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  173 
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   145  
Dipole dipole  148 
Quadrupole quadrupole  143 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1