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

Other names |
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α,β-dichloropropane; α,β-Propylene dichloride; 1,2-Dichloropropane; Bichlorure de propylene; Chlorinated C3 hydrocarbons; D-d Mixture; Dichloropropane; Dwuchloropropan; ENT 15,406; NCI-C55141; Nemex; Propane, 1,2-dichloro-; Propylene chloride; Propylene dichloride; Rcra waste number U083; Vidden D; alpha,beta-dichloropropane; alpha,beta-Propylene dichloride; |

INChI |
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InChI=1/C3H6Cl2/c1-3(5)2-4/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 | 200 | |||

Energy 298.15K | 171 | |||

Atomization Enthalpy 298.15K | x | 165 | x | |

Atomization Enthalpy 0K | 170 | |||

Entropy (298.15K) | 169 | |||

Entropy at any temperature | 169 | |||

Integrated Heat Capacity | 169 | |||

Heat Capacity (Cp) | 169 | |||

Nuclear Repulsion Energy | 188 | |||

HOMO-LUMO Energies | 180 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 168 | ||

Internal Coordinates | x | 168 | x | |

Products of moments of inertia | 179 | |||

Rotational Constants | 184 | |||

Point Group | 184 | |||

Vibrations | Vibrational Frequencies | x | 182 | x |

Vibrational Intensities | 181 | |||

Zero-point energies | x | 182 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 152 | ||

Dipole | 155 | |||

Quadrupole | 148 | |||

Polarizability | 135 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |