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

Other names |
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1-Propene, 1-chloro-, (E)-; trans-1-Chloropropene; Propene, 1-chloro-, (E)-; (E)-1-Chloro-1-propene; trans-1-Chloro-1-Propene; trans-1-Propenyl chloride; (E)-1-chloroprop-1-ene; |

INChI |
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InChI=1/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ |

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 | 237 | |||

Energy 298.15K | 208 | |||

Atomization Enthalpy 298.15K | x | 190 | x | |

Atomization Enthalpy 0K | 190 | |||

Entropy (298.15K) | 186 | |||

Entropy at any temperature | 186 | |||

Integrated Heat Capacity | 186 | |||

Heat Capacity (Cp) | 186 | |||

Nuclear Repulsion Energy | 214 | |||

HOMO-LUMO Energies | 216 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 214 | ||

Internal Coordinates | x | 214 | x | |

Products of moments of inertia | 209 | |||

Rotational Constants | 216 | |||

Point Group | 216 | |||

Vibrations | Vibrational Frequencies | 214 | ||

Vibrational Intensities | 210 | |||

Zero-point energies | 214 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 136 | ||

Dipole | x | 140 | x | |

Quadrupole | 137 | |||

Polarizability | 136 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |