## III.D.1.a. |

# All results from a given calculation for FNO (Nitrosyl fluoride)

## using model chemistry: HF/cc-pVTZ

### States and conformations

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

1 | 1 | yes | CS | ^{1}A^{'} |

Energy calculated at HF/cc-pVTZ

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 | -228.713416 |

Energy at 298.15K | -228.709441 |

Nuclear repulsion energy | 69.128885 |

Vibrational Frequencies calculated at HF/cc-pVTZ

Unscaled Zero Point Vibrational Energy (zpe) 1882.2 cm

Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1713.0 cm

See section

See section

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

1 | A' | 2102 | 1913 | 232.01 |

2 | A' | 952 | 867 | 284.18 |

3 | A' | 710 | 646 | 154.66 |

Unscaled Zero Point Vibrational Energy (zpe) 1882.2 cm

^{-1}Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1713.0 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 HF/cc-pVTZA | B | C |
---|---|---|

3.49172 | 0.44807 | 0.39712 |

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

Geometric Data calculated at HF/cc-pVTZ

More geometry information

Point Group is C_{s}

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

F1 | -0.924 | -0.511 | 0.000 |

N2 | 0.000 | 0.522 | 0.000 |

O3 | 1.039 | 0.118 | 0.000 |

Atom - Atom Distances (Å)

F1 | N2 | O3 | |
---|---|---|---|

F1 | 1.3855 | 2.0610 | |

N2 | 1.3855 | 1.1149 | |

O3 | 2.0610 | 1.1149 |

More geometry information

Calculated Bond Angles

atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|

F1 | N2 | O3 | 110.569 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability

**Charges from optimized geometry at HF/cc-pVTZ
**
Charges (e)

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

1 | F | -0.253 | -0.156 | ||

2 | N | 0.317 | 0.180 | ||

3 | O | -0.063 | -0.024 |

**Electric dipole moments**

Electric dipole components in Debye

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

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

0.590 | 0.698 | 0.000 | 0.914 | |

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 | 2.590 | 0.301 | 0.000 |

y | 0.301 | 1.559 | 0.000 |

z | 0.000 | 0.000 | 1.128 |

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

^{2}) Å

^{2}

<r^{2}> |
30.352 |
---|---|

(<r^{2}>)^{1/2} |
5.509 |