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

Other names |
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1,1-DCE; 1,1-Dichloroethene; 1,1-Dichloroethylene; Chlorure de vinylidene; Ethene, 1,1-dichloro-; Ethylene, 1,1-dichloro-; NCI-C54262; Rcra waste number U078; Sconatex; VDC; Vinylidine chloride; Vinylidene dichloride; Vinylidene chloride; |

INChI |
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InChI=1/C2H2Cl2/c1-2(3)4/h1H2 |

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 | 242 | |||

Energy 298.15K | 206 | |||

Atomization Enthalpy 298.15K | x | 199 | x | |

Atomization Enthalpy 0K | 204 | |||

Entropy (298.15K) | x | 189 | x | |

Entropy at any temperature | 189 | |||

Integrated Heat Capacity | x | 189 | x | |

Heat Capacity (Cp) | x | 189 | x | |

Nuclear Repulsion Energy | 211 | |||

HOMO-LUMO Energies | 202 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | x | 191 | |

Internal Coordinates | x | 191 | x | |

Products of moments of inertia | x | 199 | x | |

Rotational Constants | x | 204 | x | |

Point Group | 204 | |||

Vibrations | Vibrational Frequencies | x | 201 | x |

Vibrational Intensities | 198 | |||

Zero-point energies | x | 201 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 159 | ||

Dipole | x | 164 | x | |

Quadrupole | 157 | |||

Polarizability | 140 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 5 | |||

Conformations | 1 |