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

All data (experiment and calculated) in the CCCBDB for C4H4S (Thiophene)

Other names
CP 34; Divinylene sulfide; Furan, Thio-; Huile H50; Huile HSO; Thiacyclopentadiene; Thiaphene; Thiofen; Thiofuram; Thiofuran; Thiofurfuran; Thiole; Thiophen; Thiophene; Thiotetrole; USAF ek-1860; UN 2414;
INChI
InChI=1/C4H4S/c1-2-4-5-3-1/h1-4H

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   214  
Energy 298.15K   177  
Atomization Enthalpy 298.15K x171x
Atomization Enthalpy 0K x179x
Entropy (298.15K) entropy x175x
Entropy at any temperature   175  
Integrated Heat Capacity integrated heat capacity x175x
Heat Capacity (Cp) Heat capacity x175x
Nuclear Repulsion Energy   198  
HOMO-LUMO Energies HOMO energies   190  
Barriers to Internal Rotation internal rotation  0 
Geometries Cartesians  179  
Internal Coordinates bond lengths bond angles x179x
Products of moments of inertia moments of inertia x189x
Rotational Constants rotational constants x194x
Point Group  194 
Vibrations Vibrational Frequencies vibrations x192x
Vibrational Intensities  191 
Zero-point energies x192x
Vibrational scaling factors x
Anharmonic frequencies and constants   2  
Electronic States Electronic states x 0  
Electrostatics Atom charges   154  
Dipole dipole x161x
Quadrupole quadrupole x103x
Polarizability polarizability  137 
Other results Spin   0  
Number of basis functions   6  
Diagnostics   4  
Conformations   1