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

Other names |
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Benzene, 1,3-difluoro-; Benzene, m-difluoro- Benzene, m-difluoro-; m-Difluorobenzene; 1,3-Difluorobenzene; meta-Difluorobenzene; |

INChI |
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InChI=1S/C6H4F2/c7-5-2-1-3-6(8)4-5/h1-4H |

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 | 198 | |||

Energy 298.15K | 9 | |||

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 | 195 | |||

HOMO-LUMO Energies | 195 | |||

Barriers to Internal Rotation | 0 | |||

Geometries | Cartesians | 195 | ||

Internal Coordinates | 195 | |||

Products of moments of inertia | 183 | |||

Rotational Constants | 195 | |||

Point Group | 196 | |||

Vibrations | Vibrational Frequencies | 205 | ||

Vibrational Intensities | 205 | |||

Zero-point energies | 205 | |||

Vibrational scaling factors | ||||

Anharmonic frequencies and constants | ||||

Electronic States | Electronic states | 0 | ||

Electrostatics | Atom charges | 128 | ||

Dipole | x | 128 | x | |

Quadrupole | 128 | |||

Polarizability | 128 | |||

Other results | Spin | 0 | ||

Number of basis functions | 2 | |||

Diagnostics | 0 | |||

Conformations | 1 |