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

Other names |
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1,1'-Thiobisethane; 3-Thiapentane; Diethyl sulfide; Diethyl sulphide; Diethyl thioether; Diethylsulfid; Ethane, 1,1'-thiobis-; Ethyl monosulfide; Ethyl sulfide; Ethyl thioether; Ethylthioethane; Sulfodor; Thioethyl ether; UN 2375; diethylsulfane; |

INChI |
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InChI=1/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3 |

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 | 201 | |||

Energy 298.15K | 168 | |||

Atomization Enthalpy 298.15K | x | 163 | x | |

Atomization Enthalpy 0K | 166 | |||

Entropy (298.15K) | 168 | |||

Entropy at any temperature | 168 | |||

Integrated Heat Capacity | 168 | |||

Heat Capacity (Cp) | x | 168 | x | |

Nuclear Repulsion Energy | 193 | |||

HOMO-LUMO Energies | 186 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 175 | ||

Internal Coordinates | 175 | |||

Products of moments of inertia | x | 185 | x | |

Rotational Constants | x | 190 | x | |

Point Group | 190 | |||

Vibrations | Vibrational Frequencies | x | 189 | x |

Vibrational Intensities | 188 | |||

Zero-point energies | 189 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 151 | ||

Dipole | x | 159 | x | |

Quadrupole | 101 | |||

Polarizability | 135 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |