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

All data (experiment and calculated) in the CCCBDB for C5H10S (2H-Thiopyran, tetrahydro-)

Other names
2H-Thiopyran, tetrahydro-; Pentamethylene sulfide; Penthiophane; Tetrahydro-2H-thiopyran; Tetrahydrothiapyran; Tetrahydrothiopyran; Thiacyclohexane; Thiane;
INChI
InChI=1/C5H10S/c1-2-4-6-5-3-1/h1-5H2

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   208  
Energy 298.15K   172  
Atomization Enthalpy 298.15K x162x
Atomization Enthalpy 0K x169x
Entropy (298.15K) entropy x171x
Entropy at any temperature   171  
Integrated Heat Capacity integrated heat capacity x171x
Heat Capacity (Cp) Heat capacity x171x
Nuclear Repulsion Energy   200  
HOMO-LUMO Energies HOMO energies   197  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  190  
Internal Coordinates bond lengths bond angles x0x
Products of moments of inertia moments of inertia x186x
Rotational Constants rotational constants x193x
Point Group  202 
Vibrations Vibrational Frequencies vibrations x189x
Vibrational Intensities  188 
Zero-point energies x189x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   145  
Dipole dipole x150x
Quadrupole quadrupole  145 
Polarizability polarizability  133 
Other results Spin   0  
Number of basis functions   5  
Diagnostics   3  
Conformations   1