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

All data (experiment and calculated) in the CCCBDB for C4H6S (Thiophene, 2,5-dihydro-)

Other names
2,5-Dihydrothiophene; Thiophene, 2,5-dihydro-;
INChI
InChI=1/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2

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   236  
Energy 298.15K   204  
Atomization Enthalpy 298.15K x190x
Atomization Enthalpy 0K x193x
Entropy (298.15K) entropy x200x
Entropy at any temperature   200  
Integrated Heat Capacity integrated heat capacity x200x
Heat Capacity (Cp) Heat capacity x200x
Nuclear Repulsion Energy   218  
HOMO-LUMO Energies HOMO energies   214  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians x205  
Internal Coordinates bond lengths bond angles x205x
Products of moments of inertia moments of inertia x210x
Rotational Constants rotational constants x215x
Point Group  215 
Vibrations Vibrational Frequencies vibrations x212x
Vibrational Intensities  211 
Zero-point energies  212 
Vibrational scaling factors  
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   152  
Dipole dipole x160x
Quadrupole quadrupole  153 
Polarizability polarizability  135 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   5  
Conformations   1