## III.D.1.a. |

# All results from a given calculation for FNO_{3} (Fluorine nitrate)

## using model chemistry: CISD/6-31G*

### States and conformations

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

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

Energy calculated at CISD/6-31G*

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 | -378.899251 |

Energy at 298.15K | -378.893935 |

HF Energy | -378.144838 |

Nuclear repulsion energy | 187.104273 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 4085.9 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3782.7 cm

See section

See section

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

1 | A' | 1963 | 1818 | 489.80 |

2 | A' | 1477 | 1367 | 243.42 |

3 | A' | 1148 | 1063 | 7.20 |

4 | A' | 933 | 864 | 198.81 |

5 | A' | 756 | 700 | 1.61 |

6 | A' | 576 | 534 | 6.45 |

7 | A' | 365 | 337 | 1.84 |

8 | A" | 797 | 738 | 22.05 |

9 | A" | 157 | 145 | 0.22 |

Unscaled Zero Point Vibrational Energy (zpe) 4085.9 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3782.7 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 CISD/6-31G*A | B | C |
---|---|---|

0.42001 | 0.16065 | 0.11620 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{s}

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

N1 | 0.000 | 0.585 | 0.000 |

O2 | -0.687 | -0.667 | 0.000 |

O3 | 1.180 | 0.565 | 0.000 |

O4 | -0.801 | 1.460 | 0.000 |

F5 | 0.274 | -1.662 | 0.000 |

Atom - Atom Distances (Å)

N1 | O2 | O3 | O4 | F5 | |
---|---|---|---|---|---|

N1 | 1.4283 | 1.1802 | 1.1870 | 2.2630 | |

O2 | 1.4283 | 2.2372 | 2.1309 | 1.3828 | |

O3 | 1.1802 | 2.2372 | 2.1743 | 2.4038 | |

O4 | 1.1870 | 2.1309 | 2.1743 | 3.3021 | |

F5 | 2.2630 | 1.3828 | 2.4038 | 3.3021 |

More geometry information

Calculated Bond Angles

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

N1 | O2 | F5 | 107.215 | O2 | N1 | O3 | 117.794 | |

O2 | N1 | O4 | 108.788 | O3 | N1 | O4 | 133.418 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability