## III.D.1.a. |

# All results from a given calculation for DF (Hydrofluoric acid-d)

## using model chemistry: CCD/6-311G**

### States and conformations

State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|

1 | 1 | yes | C*V | ^{1}Σ |

Energy calculated at CCD/6-311G**

The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.

hartrees | |
---|---|

Energy at 0K | -100.269166 |

Energy at 298.15K | |

Nuclear repulsion energy | 5.230473 |

Vibrational Frequencies calculated at CCD/6-311G**

Unscaled Zero Point Vibrational Energy (zpe) 1551.7 cm

Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1482.0 cm

See section

See section

Mode Number | Symmetry | Frequency (cm^{-1}) |
Scaled Frequency (cm^{-1}) |
IR Intensities (km mol^{-1}) |
---|---|---|---|---|

1 | Σ | 3103 | 2964 | 50.42 |

Unscaled Zero Point Vibrational Energy (zpe) 1551.7 cm

^{-1}Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1482.0 cm

^{-1}See section

**III.C.1**List or set vibrational scaling factors to change the scale factors used here.See section

**III.C.2**Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm

See section I.F.4 to change rotational constant units

^{-1}) from geometry optimized at CCD/6-311G**B |
---|

11.16530 |

See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-311G**

More geometry information

Point Group is C_{∞v}

Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|

F1 | 0.000 | 0.000 | 0.091 |

H2 | 0.000 | 0.000 | -0.819 |

Atom - Atom Distances (Å)

F1 | H2 | |
---|---|---|

F1 | 0.9105 | |

H2 | 0.9105 |

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability