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

Other names |
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1,1,1-Trifluoroethane; 1,1,1-Trifluoroform; Ethane, 1,1,1-trifluoro-; FC143a; Fluorocarbon fc143a; FREON 143; Methylfluoroform; R 143a; |

INChI |
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InChI=1/C2H3F3/c1-2(3,4)5/h1H3 |

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 | 223 | |||

Energy 298.15K | 193 | |||

Atomization Enthalpy 298.15K | x | 187 | x | |

Atomization Enthalpy 0K | 191 | |||

Entropy (298.15K) | 176 | |||

Entropy at any temperature | 176 | |||

Integrated Heat Capacity | 176 | |||

Heat Capacity (Cp) | x | 176 | x | |

Nuclear Repulsion Energy | 201 | |||

HOMO-LUMO Energies | 193 | |||

Barriers to Internal Rotation | x | 14 | x | |

Geometries | Cartesians | x | 173 | |

Internal Coordinates | x | 173 | x | |

Products of moments of inertia | 191 | |||

Rotational Constants | 196 | |||

Point Group | 196 | |||

Vibrations | Vibrational Frequencies | x | 197 | x |

Vibrational Intensities | 195 | |||

Zero-point energies | x | 197 | x | |

Vibrational scaling factors | x | |||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | x | 0 | |

Electrostatics | Atom charges | 161 | ||

Dipole | x | 165 | x | |

Quadrupole | 159 | |||

Polarizability | 141 | |||

Other results | Spin | 0 | ||

Number of basis functions | 6 | |||

Diagnostics | 4 | |||

Conformations | 1 |