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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   218  
Energy 298.15K   194  
Atomization Enthalpy 298.15K x188x
Atomization Enthalpy 0K  189 
Entropy (298.15K) entropy x180x
Entropy at any temperature   180  
Integrated Heat Capacity integrated heat capacity x180x
Heat Capacity (Cp) Heat capacity x180x
Nuclear Repulsion Energy   192  
HOMO-LUMO Energies HOMO energies   186  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x175  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia  179 
Rotational Constants rotational constants  184 
Point Group  185 
Vibrations Vibrational Frequencies vibrations  181 
Vibrational Intensities  180 
Zero-point energies  181 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole  154 
Quadrupole quadrupole  145 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1