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

Other names |
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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=1/C2H6S2/c3-1-2-4/h3-4H,1-2H2 |

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 | x | ||

Enthalpy 0K | ||||

Energy 0K | 227 | |||

Energy 298.15K | 199 | |||

Atomization Enthalpy 298.15K | x | 193 | x | |

Atomization Enthalpy 0K | 195 | |||

Entropy (298.15K) | 182 | |||

Entropy at any temperature | 182 | |||

Integrated Heat Capacity | 182 | |||

Heat Capacity (Cp) | 182 | |||

Nuclear Repulsion Energy | 197 | |||

HOMO-LUMO Energies | 191 | |||

Barriers to Internal Rotation | 26 | |||

Geometries | Cartesians | 179 | ||

Internal Coordinates | x | 179 | x | |

Products of moments of inertia | x | 183 | x | |

Rotational Constants | x | 188 | x | |

Point Group | 189 | |||

Vibrations | Vibrational Frequencies | 185 | ||

Vibrational Intensities | 184 | |||

Zero-point energies | 185 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 155 | ||

Dipole | 156 | |||

Quadrupole | 96 | |||

Polarizability | 135 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |