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

All data (experiment and calculated) in the CCCBDB for C3H7SH (1-Propanethiol)

Other names
1-Propanethiol; 1-Propanethoil; 1-Propyl mercaptan; 3-Mercaptopropanol; n-C3H7SH; n-Propyl mercaptan; Propane-1-thiol; Propanethiol; Propyl mercaptan; UN 2402;
INChI
InChI=1/C3H8S/c1-2-3-4/h4H,2-3H2,1H3

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   204  
Energy 298.15K   193  
Atomization Enthalpy 298.15K x188x
Atomization Enthalpy 0K  189 
Entropy (298.15K) entropy x181x
Entropy at any temperature   181  
Integrated Heat Capacity integrated heat capacity x180x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   178  
HOMO-LUMO Energies HOMO energies   171  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x162  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  166 
Rotational Constants rotational constants  170 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  145 
Quadrupole quadrupole  138 
Polarizability polarizability  125 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1