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

Other names |
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Freon 113; 1,1,2-Trichloro-1,2,2-Trifluoroethane; Freon TF; 1,1,2-trichlorotrifluoroethane; CFC-113; |

INChI |
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InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)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 | 179 | |||

Energy 298.15K | 7 | |||

Atomization Enthalpy 298.15K | 0 | |||

Atomization Enthalpy 0K | 0 | |||

Entropy (298.15K) | 0 | |||

Entropy at any temperature | 0 | |||

Integrated Heat Capacity | 0 | |||

Heat Capacity (Cp) | 0 | |||

Nuclear Repulsion Energy | 175 | |||

HOMO-LUMO Energies | 177 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 177 | ||

Internal Coordinates | 177 | |||

Products of moments of inertia | 168 | |||

Rotational Constants | 175 | |||

Point Group | 182 | |||

Vibrations | Vibrational Frequencies | 173 | ||

Vibrational Intensities | 173 | |||

Zero-point energies | 173 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 112 | ||

Dipole | 112 | |||

Quadrupole | 105 | |||

Polarizability | 112 | |||

Other results | Spin | 0 | ||

Number of basis functions | 26 | |||

Diagnostics | 0 | |||

Conformations | 2 | x |