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

All data (experiment and calculated) in the CCCBDB for CH3CH(SH)CH2CH3 (2-Butanethiol)

Other names
1-Methyl-1-propanethiol; 2-Mercaptobutane; 2-Butanethiol; 2-Butyl mercaptan; sec-Butanethiol; sec-Butyl mercaptan; sec-Butyl mercaptan; sec-Butyl thioalcohol; sec-Butyl thiol; sec-C4H9SH; Secondary butylmercaptan; butane-2-thiol;
INChI
InChI=1/C4H10S/c1-3-4(2)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   176  
Energy 298.15K   163  
Atomization Enthalpy 298.15K x159x
Atomization Enthalpy 0K  165 
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   169  
HOMO-LUMO Energies HOMO energies   162  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  153  
Internal Coordinates bond lengths bond angles  153 
Products of moments of inertia moments of inertia  160 
Rotational Constants rotational constants  164 
Point Group  165 
Vibrations Vibrational Frequencies vibrations  165 
Vibrational Intensities  164 
Zero-point energies  165 
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  125 
Other results Spin   0  
Number of basis functions   24  
Diagnostics   4  
Conformations   1