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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Home > All data for one species | |
| Other names |
|---|
| α-Ethylene dimercaptan; 1,2-Dimercaptoethane; 1,2-Ethanedithiol; 1,2-Ethanethiol; A-ethylene dimercaptan; Dithioethyleneglycol; Dithioglycol; Ethanedithiol; Ethyl hydropersulfide; Ethylene dithioglycol; Ethylene glycol, dithio-; Ethylenedimercaptan; Ethylenedithiol; s-Ethylene dimercaptan; alpha-Ethylene dimercaptan; ethane-1,2-dithiol; |
| INChI |
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InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2 |
| Property | Experiment | Calculated | Comparison | |
|---|---|---|---|---|
| Energies Entropies |
Enthalpy 298.15K ![]() |
x | ||
Enthalpy 0K ![]() |
||||
| Energy 0K | 252 | |||
| Energy 298.15K | 233 | |||
| Atomization Enthalpy 298.15K | x | 183 | x | |
| Atomization Enthalpy 0K | 183 | |||
Entropy (298.15K) ![]() |
173 | |||
| Entropy at any temperature | 173 | |||
Integrated Heat Capacity ![]() |
173 | |||
Heat Capacity (Cp) ![]() |
173 | |||
| Nuclear Repulsion Energy | 216 | |||
HOMO-LUMO Energies ![]() |
215 | |||
Barriers to Internal Rotation ![]() |
650 | |||
| Geometries | Cartesians | 201 | ||
Internal Coordinates ![]() |
x | 200 | x | |
Products of moments of inertia ![]() |
x | 209 | x | |
Rotational Constants ![]() |
x | 214 | x | |
| Point Group | 214 | |||
| Vibrations | Vibrational Frequencies ![]() |
208 | ||
| Vibrational Intensities | 219 | |||
| Zero-point energies | 208 | |||
| Vibrational scaling factors | ||||
| Anharmonic frequencies and constants | 1 | |||
| Raman frequencies and intensities | 5 | |||
| Electronic States | Electronic states | x | 0 | |
| Electrostatics | Atom charges | 178 | ||
Dipole ![]() |
182 | |||
Quadrupole ![]() |
122 | |||
Polarizability ![]() |
165 | |||
| Other results | Spin | 0 | ||
| Number of basis functions | 7 | |||
| Conformations | 1 | |||