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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   205  
Energy 298.15K   191  
Atomization Enthalpy 298.15K x186x
Atomization Enthalpy 0K x190x
Entropy (298.15K) entropy x177x
Entropy at any temperature   177  
Integrated Heat Capacity integrated heat capacity x176x
Heat Capacity (Cp) Heat capacity x176x
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   172  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles x162x
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  170 
Point Group  173 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  167 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   146  
Dipole dipole  146 
Quadrupole quadrupole  139 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   27  
Diagnostics   5  
Conformations   1