## III.D.1.a. |

# All results from a given calculation for HF (Hydrogen fluoride)

## using model chemistry: G3B3

### States and conformations

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

1 | 1 | yes | C*V | ^{1}Σ |

Energy calculated at G3B3

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 | -100.402780 |

Energy at 298.15K | -100.399476 |

HF Energy | -100.420172 |

Nuclear repulsion energy | 5.099434 |

Vibrational Frequencies calculated at B3LYP/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 1988.9 cm

Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1910.0 cm

See section

See section

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

1 | Σ | 3978 | 3820 | 62.17 |

Unscaled Zero Point Vibrational Energy (zpe) 1988.9 cm

^{-1}Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 1910.0 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 B3LYP/6-31G*B |
---|

20.20131 |

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

Geometric Data calculated at B3LYP/6-31G*

More geometry information

Point Group is C_{∞v}

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

F1 | 0.000 | 0.000 | 0.093 |

H2 | 0.000 | 0.000 | -0.840 |

Atom - Atom Distances (Å)

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

F1 | 0.9338 | |

H2 | 0.9338 |

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

**Charges from optimized geometry at B3LYP/6-31G*
**
Charges (e)

Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|

1 | F | -0.465 | |||

2 | H | 0.465 |

**Electric dipole moments**

Electric dipole components in Debye

(What's a Debye? See section VII.A.3)

x | y | z | Total | |
---|---|---|---|---|

0.000 | 0.000 | -1.859 | 1.859 | |

CHELPG | ||||

AIM |

**Electric Quadrupole moment**

Quadrupole components in D Å

**Polarizabilities**

Components of the polarizability tensor.

Units are
Å^{3} (Angstrom cubed)

Change units.

x | y | z | |
---|---|---|---|

x | 0.000 | 0.000 | 0.000 |

y | 0.000 | 0.000 | 0.000 |

z | 0.000 | 0.000 | 0.000 |

**<r ^{2}>** (averge value of r

^{2}) Å

^{2}

<r^{2}> |
3.746 |
---|---|

(<r^{2}>)^{1/2} |
1.935 |