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

All data (experiment and calculated) in the CCCBDB for C4H10S2 (1,4-Butanedithiol)

Other names
1,4-Butanedithiol; 1,4-Dimercaptobutane; Tetramethylene dimercaptan; Tetramethylenedithiol; butane-1,4-dithiol;
INChI
InChI=1/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2

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   166  
Energy 298.15K   157  
Atomization Enthalpy 298.15K x153x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  155 
Entropy at any temperature   155  
Integrated Heat Capacity integrated heat capacity  155 
Heat Capacity (Cp) Heat capacity  155 
Nuclear Repulsion Energy   161  
HOMO-LUMO Energies HOMO energies   154  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  145  
Internal Coordinates bond lengths bond angles  0 
Products of moments of inertia moments of inertia  154 
Rotational Constants rotational constants  158 
Point Group  159 
Vibrations Vibrational Frequencies vibrations  158 
Vibrational Intensities  157 
Zero-point energies  158 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   137  
Dipole dipole  139 
Quadrupole quadrupole  136 
Polarizability polarizability  122 
Other results Spin   0  
Number of basis functions   22  
Diagnostics   4  
Conformations   1