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

All data (experiment and calculated) in the CCCBDB for C3H4O2S (2H-Thiete-1,1-dioxide)

Other names
2H-Thiete-1,1-dioxide; Thiete 1,1-dioxide; Thiete sulfone;
INChI
InChI=1/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,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   183  
Energy 298.15K   156  
Atomization Enthalpy 298.15K x152x
Atomization Enthalpy 0K  153 
Entropy (298.15K) entropy  154 
Entropy at any temperature   154  
Integrated Heat Capacity integrated heat capacity  154 
Heat Capacity (Cp) Heat capacity  154 
Nuclear Repulsion Energy   174  
HOMO-LUMO Energies HOMO energies   168  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  157  
Internal Coordinates bond lengths bond angles  157 
Products of moments of inertia moments of inertia  167 
Rotational Constants rotational constants  172 
Point Group  172 
Vibrations Vibrational Frequencies vibrations  168 
Vibrational Intensities  167 
Zero-point energies  168 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   147  
Dipole dipole  149 
Quadrupole quadrupole  143 
Polarizability polarizability  130 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   3  
Conformations   1