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

Other names |
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1,2-Epithiopropane; 2-Methylthiacyclopropane; 2-Methylthiirane; Methylthiirane; Propane, 1,2-epithio-; Propene sulfide; Propylene episulfide; Propylene sulfide; Propylene sulphide; Thiirane, 2-methyl-; Thiirane, methyl-; |

INChI |
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InChI=1/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 |

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 | 222 | |||

Energy 298.15K | 190 | |||

Atomization Enthalpy 298.15K | x | 185 | x | |

Atomization Enthalpy 0K | 188 | |||

Entropy (298.15K) | 178 | |||

Entropy at any temperature | 178 | |||

Integrated Heat Capacity | 178 | |||

Heat Capacity (Cp) | 178 | |||

Nuclear Repulsion Energy | 199 | |||

HOMO-LUMO Energies | 84 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 180 | ||

Internal Coordinates | 180 | |||

Products of moments of inertia | x | 182 | x | |

Rotational Constants | x | 187 | x | |

Point Group | 191 | |||

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 | 153 | ||

Dipole | x | 157 | x | |

Quadrupole | 150 | |||

Polarizability | 134 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |