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

Other names |
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1-(Ethylthio)propane; 3-Thiahexane; Ethyl n-propyl sulfide; sulfide, ethyl propyl; Ethyl propyl sulphide; Ethyl propyl thio ether; n-C3H7SC2H5; Propane, 1-(ethylthio)-; Propyl ethyl sulfide; Sulfide, ethyl propyl; ethyl(propyl)sulfane; |

INChI |
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InChI=1/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3 |

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 | x | |||

Energy 0K | 181 | |||

Energy 298.15K | 157 | |||

Atomization Enthalpy 298.15K | x | 152 | x | |

Atomization Enthalpy 0K | x | 152 | x | |

Entropy (298.15K) | 153 | |||

Entropy at any temperature | 153 | |||

Integrated Heat Capacity | 153 | |||

Heat Capacity (Cp) | x | 153 | x | |

Nuclear Repulsion Energy | 174 | |||

HOMO-LUMO Energies | 168 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 158 | ||

Internal Coordinates | 158 | |||

Products of moments of inertia | 167 | |||

Rotational Constants | 172 | |||

Point Group | 172 | |||

Vibrations | Vibrational Frequencies | 169 | ||

Vibrational Intensities | 168 | |||

Zero-point energies | 169 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 146 | ||

Dipole | 149 | |||

Quadrupole | 144 | |||

Polarizability | 131 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 3 | |||

Conformations | 1 |