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

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

Other names
1-Propanethiol, 2,2-dimethyl-; 2,2-Dimethyl-1-propanethiol; Neopentyl mercaptan; 2,2-dimethylpropane-1-thiol;
INChI
InChI=1/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3

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   179  
Energy 298.15K   150  
Atomization Enthalpy 298.15K x144x
Atomization Enthalpy 0K  150 
Entropy (298.15K) entropy  145 
Entropy at any temperature   145  
Integrated Heat Capacity integrated heat capacity  145 
Heat Capacity (Cp) Heat capacity  145 
Nuclear Repulsion Energy   172  
HOMO-LUMO Energies HOMO energies   163  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  154  
Internal Coordinates bond lengths bond angles  154 
Products of moments of inertia moments of inertia  165 
Rotational Constants rotational constants  170 
Point Group  170 
Vibrations Vibrational Frequencies vibrations  164 
Vibrational Intensities  163 
Zero-point energies  164 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   143  
Dipole dipole  146 
Quadrupole quadrupole  141 
Polarizability polarizability  127 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   2 x