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

Other names |
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1,1,2-Trichlorethane; ethane trichloride; Ethane, 1,1,2-trichloro-; Trichloroethane; 1,1,2-Trichloroethane; CHCl2CH2Cl; 1,2,2-Trichloroethane; |

INChI |
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InChI=1/C2H3Cl3/c3-1-2(4)5/h2H,1H2 |

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 | 215 | |||

Energy 298.15K | 177 | |||

Atomization Enthalpy 298.15K | x | 169 | x | |

Atomization Enthalpy 0K | 174 | |||

Entropy (298.15K) | 173 | |||

Entropy at any temperature | 173 | |||

Integrated Heat Capacity | 173 | |||

Heat Capacity (Cp) | 173 | |||

Nuclear Repulsion Energy | 214 | |||

HOMO-LUMO Energies | 211 | |||

Barriers to Internal Rotation | 14 | |||

Geometries | Cartesians | 203 | ||

Internal Coordinates | x | 202 | x | |

Products of moments of inertia | 207 | |||

Rotational Constants | 214 | |||

Point Group | 215 | |||

Vibrations | Vibrational Frequencies | 208 | ||

Vibrational Intensities | 205 | |||

Zero-point energies | 208 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | 2 | |||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 144 | ||

Dipole | x | 149 | x | |

Quadrupole | 147 | |||

Polarizability | 146 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |