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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   192  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  164 
Entropy (298.15K) entropy  162 
Entropy at any temperature   162  
Integrated Heat Capacity integrated heat capacity  162 
Heat Capacity (Cp) Heat capacity x162x
Nuclear Repulsion Energy   185  
HOMO-LUMO Energies HOMO energies   179  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  168  
Internal Coordinates bond lengths bond angles  168 
Products of moments of inertia moments of inertia  175 
Rotational Constants rotational constants  180 
Point Group  181 
Vibrations Vibrational Frequencies vibrations  179 
Vibrational Intensities  178 
Zero-point energies  179 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   150  
Dipole dipole  154 
Quadrupole quadrupole  149 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1