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

All data (experiment and calculated) in the CCCBDB for C3H6S (Thietane)

Other names
Propane, 1,3-epithio-; Thiacyclobutane; Thietane; Trimethylene sulfide;
INChI
InChI=1/C3H6S/c1-2-4-3-1/h1-3H2

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   241  
Energy 298.15K   205  
Atomization Enthalpy 298.15K x198x
Atomization Enthalpy 0K  203 
Entropy (298.15K) entropy x188x
Entropy at any temperature   188  
Integrated Heat Capacity integrated heat capacity x188x
Heat Capacity (Cp) Heat capacity x188x
Nuclear Repulsion Energy   209  
HOMO-LUMO Energies HOMO energies   201  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  189  
Internal Coordinates bond lengths bond angles x189x
Products of moments of inertia moments of inertia x196x
Rotational Constants rotational constants x201x
Point Group  201 
Vibrations Vibrational Frequencies vibrations x197x
Vibrational Intensities  195 
Zero-point energies  197 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   157  
Dipole dipole x163x
Quadrupole quadrupole x155x
Polarizability polarizability  138 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1