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

All data (experiment and calculated) in the CCCBDB for CH3CHSHCH3 (2-Propanethiol)

Other names
1-Methylethanethiol; 2-Isopropyl-6-methylphenyl isocyanate; 2-Mercaptopropane; 2-Propanethiol; 2-Propylmercaptan; iso-C3H7SH; Isopropanethiol; Isopropyl mercaptan; Isopropylthiol; Propanethiol-(2); UN 2402; propane-2-thiol;
INChI
InChI=1/C3H8S/c1-3(2)4/h3-4H,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   220  
Energy 298.15K   192  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x190x
Entropy (298.15K) entropy x176x
Entropy at any temperature   176  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   195  
HOMO-LUMO Energies HOMO energies   188  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  176  
Internal Coordinates bond lengths bond angles x176x
Products of moments of inertia moments of inertia  180 
Rotational Constants rotational constants  185 
Point Group  188 
Vibrations Vibrational Frequencies vibrations  182 
Vibrational Intensities  181 
Zero-point energies  182 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole  155 
Quadrupole quadrupole  146 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1