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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   203  
Energy 298.15K   189  
Atomization Enthalpy 298.15K x185x
Atomization Enthalpy 0K  188 
Entropy (298.15K) entropy  179 
Entropy at any temperature   179  
Integrated Heat Capacity integrated heat capacity  178 
Heat Capacity (Cp) Heat capacity  178 
Nuclear Repulsion Energy   180  
HOMO-LUMO Energies HOMO energies   69  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  162  
Internal Coordinates bond lengths bond angles  162 
Products of moments of inertia moments of inertia x166x
Rotational Constants rotational constants x170x
Point Group  172 
Vibrations Vibrational Frequencies vibrations  169 
Vibrational Intensities  168 
Zero-point energies  169 
Vibrational scaling factors  
Anharmonic frequencies and constants   3  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole  144 
Quadrupole quadrupole  139 
Polarizability polarizability  126 
Other results Spin   0  
Number of basis functions   26  
Diagnostics   4  
Conformations   1