return to home page

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

All data (experiment and calculated) in the CCCBDB for C2H4S (Thiirane)

Other names
2,3-Dihydrothiirene; Ethylene episulfide; Ethylene episulphide; Ethylene sulfide; Ethylene sulphide; Sulfurane; Thiacyclopropane; Thiirane; Thiirene, 2,3-dihydro-;
INChI
InChI=1/C2H4S/c1-2-3-1/h1-2H2

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 x    
Energy 0K   262  
Energy 298.15K   224  
Atomization Enthalpy 298.15K x217x
Atomization Enthalpy 0K x223x
Entropy (298.15K) entropy x205x
Entropy at any temperature   205  
Integrated Heat Capacity integrated heat capacity x205x
Heat Capacity (Cp) Heat capacity x205x
Nuclear Repulsion Energy   226  
HOMO-LUMO Energies HOMO energies   220  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x199  
Internal Coordinates bond lengths bond angles x199x
Products of moments of inertia moments of inertia x206x
Rotational Constants rotational constants x211x
Point Group  212 
Vibrations Vibrational Frequencies vibrations x206x
Vibrational Intensities  200 
Zero-point energies x206x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   169  
Dipole dipole x166x
Quadrupole quadrupole x158x
Polarizability polarizability  142 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1