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

All data (experiment and calculated) in the CCCBDB for CH2(SH)CH(CH3)CH3 (1-Propanethiol, 2-methyl-)

Other names
1-Propanethiol, 2-methyl-; 1-Isobutanethiol; 2-Methyl-1-propanethiol; Isobutanethiol; Isobutyl mercaptan; iso-C4H9SH; 2-methylpropane-1-thiol;
INChI
InChI=1/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

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      
Energy 0K   175  
Energy 298.15K   162  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  163 
Entropy at any temperature   163  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   168  
HOMO-LUMO Energies HOMO energies   161  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  152  
Internal Coordinates bond lengths bond angles  152 
Products of moments of inertia moments of inertia  159 
Rotational Constants rotational constants  163 
Point Group  164 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   140  
Dipole dipole  143 
Quadrupole quadrupole  140 
Polarizability polarizability  123 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1