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

Other names |
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Avlothane; Distokal; Hexachlorethane; Mottenhexe; Perchloroethane; Phenohep; Ethane hexachloride; 1,1,1,2,2,2-Hexachloroethane; Hexachlor-aethan; NCI-C04604; NA 9037; Rcra waste number U131; Distopan; Egitol; Falkitol; Fasciolin; |

INChI |
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InChI=1S/C2Cl6/c3-1(4,5)2(6,7)8 |

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 | 140 | |||

Energy 298.15K | 7 | |||

Atomization Enthalpy 298.15K | 0 | |||

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | x | 0 | x | |

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 149 | |||

HOMO-LUMO Energies | 146 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 146 | ||

Internal Coordinates | 146 | |||

Products of moments of inertia | 133 | |||

Rotational Constants | 140 | |||

Point Group | 150 | |||

Vibrations | Vibrational Frequencies | 139 | ||

Vibrational Intensities | 137 | |||

Zero-point energies | 139 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 80 | ||

Dipole | 79 | |||

Quadrupole | 77 | |||

Polarizability | 76 | |||

Other results | Spin | 0 | ||

Number of basis functions | 24 | |||

Diagnostics | 0 | |||

Conformations | 1 |