## III.D.1.a. |

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

## 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 | -229.088986 |

Energy at 298.15K | -229.084972 |

HF Energy | -228.616567 |

Nuclear repulsion energy | 66.864324 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 1750.3 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1620.4 cm

See section

See section

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

1 | A' | 1967 | 1821 | 187.74 |

2 | A' | 899 | 832 | 232.45 |

3 | A' | 635 | 588 | 82.34 |

Unscaled Zero Point Vibrational Energy (zpe) 1750.3 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1620.4 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 |
---|---|---|

3.23199 | 0.41964 | 0.37142 |

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) |
---|---|---|---|

F1 | -0.951 | -0.539 | 0.000 |

N2 | 0.000 | 0.545 | 0.000 |

O3 | 1.069 | 0.130 | 0.000 |

Atom - Atom Distances (Å)

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

F1 | 1.4417 | 2.1281 | |

N2 | 1.4417 | 1.1470 | |

O3 | 2.1281 | 1.1470 |

More geometry information

Calculated Bond Angles

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

F1 | N2 | O3 | 110.065 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability