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

All data (experiment and calculated) in the CCCBDB for C3H6S (Thiirane, methyl-)

Other names
1,2-Epithiopropane; 2-Methylthiacyclopropane; 2-Methylthiirane; Methylthiirane; Propane, 1,2-epithio-; Propene sulfide; Propylene episulfide; Propylene sulfide; Propylene sulphide; Thiirane, 2-methyl-; Thiirane, methyl-;
INChI
InChI=1/C3H6S/c1-3-2-4-3/h3H,2H2,1H3

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   222  
Energy 298.15K   190  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  188 
Entropy (298.15K) entropy  178 
Entropy at any temperature   178  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   199  
HOMO-LUMO Energies HOMO energies   84  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  180  
Internal Coordinates bond lengths bond angles  180 
Products of moments of inertia moments of inertia x182x
Rotational Constants rotational constants x187x
Point Group  191 
Vibrations Vibrational Frequencies vibrations  185 
Vibrational Intensities  184 
Zero-point energies  185 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   153  
Dipole dipole x157x
Quadrupole quadrupole  150 
Polarizability polarizability  134 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1