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

All data (experiment and calculated) in the CCCBDB for C5H12S (1-Butanethiol, 2-methyl-)

Other names
1-Butanethiol, 2-methyl-; 2-Methyl-1-butanethiol; 2-methylbutane-1-thiol;
INChI
InChI=1/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

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   177  
Energy 298.15K   153  
Atomization Enthalpy 298.15K x147x
Atomization Enthalpy 0K  148 
Entropy (298.15K) entropy  151 
Entropy at any temperature   151  
Integrated Heat Capacity integrated heat capacity  151 
Heat Capacity (Cp) Heat capacity  151 
Nuclear Repulsion Energy   173  
HOMO-LUMO Energies HOMO energies   166  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  156  
Internal Coordinates bond lengths bond angles  156 
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  170 
Point Group  171 
Vibrations Vibrational Frequencies vibrations  167 
Vibrational Intensities  166 
Zero-point energies  167 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   144  
Dipole dipole  147 
Quadrupole quadrupole  142 
Polarizability polarizability  131 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1