## III.D.1.a. |

# All results from a given calculation for FNO_{2} (Nitryl fluoride)

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

### States and conformations

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

1 | 1 | yes | C2V | ^{1}A_{1} |

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 | -304.029053 |

Energy at 298.15K | |

HF Energy | -303.410918 |

Nuclear repulsion energy | 125.119850 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 3275.1 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3032.1 cm

See section

See section

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

1 | A_{1} |
1480 | 1370 | 214.43 |

2 | A_{1} |
959 | 888 | 241.46 |

3 | A_{1} |
693 | 642 | 5.04 |

4 | B_{1} |
822 | 761 | 22.30 |

5 | B_{2} |
1967 | 1821 | 588.22 |

6 | B_{2} |
629 | 583 | 2.84 |

Unscaled Zero Point Vibrational Energy (zpe) 3275.1 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3032.1 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 |
---|---|---|

0.44643 | 0.40462 | 0.21225 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{2v}

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

N1 | 0.000 | 0.000 | -0.162 |

F2 | 0.000 | 0.000 | 1.233 |

O3 | 0.000 | 1.086 | -0.623 |

O4 | 0.000 | -1.086 | -0.623 |

Atom - Atom Distances (Å)

N1 | F2 | O3 | O4 | |
---|---|---|---|---|

N1 | 1.3951 | 1.1804 | 1.1804 | |

F2 | 1.3951 | 2.1510 | 2.1510 | |

O3 | 1.1804 | 2.1510 | 2.1729 | |

O4 | 1.1804 | 2.1510 | 2.1729 |

More geometry information

Calculated Bond Angles

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

F2 | N1 | O3 | 113.007 | F2 | N1 | O4 | 113.007 | |

O3 | N1 | O4 | 133.986 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability