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

Other names |
---|

Ethane, 2-chloro-1,1,1-trifluoro-; Genetron 133a; R 133a; 1-Chloro-2,2,2-Trifluoroethane; 1,1,1-Trifluoro-2-chloroethane; 1,1,1-Trifluoroethyl chloride; CFC 133a; 2-Chloro-1,1,1-trifluoroethane; FC 133a; Freon 133a; 2,2,2-Trifluorochloroethane; |

INChI |
---|

InChI=1S/C2H2ClF3/c3-1-2(4,5)6/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 | |||

Enthalpy 0K | ||||

Energy 0K | 249 | |||

Energy 298.15K | 4 | |||

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 | 248 | |||

HOMO-LUMO Energies | 248 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 235 | ||

Internal Coordinates | 235 | |||

Products of moments of inertia | 227 | |||

Rotational Constants | 233 | |||

Point Group | 249 | |||

Vibrations | Vibrational Frequencies | 232 | ||

Vibrational Intensities | 223 | |||

Zero-point energies | 232 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 148 | ||

Dipole | 200 | |||

Quadrupole | 175 | |||

Polarizability | 138 | |||

Other results | Spin | 0 | ||

Number of basis functions | 25 | |||

Diagnostics | 0 | |||

Conformations | 1 |