## III.D.1.a. |

# All results from a given calculation for BrONO_{2} (Bromine nitrate)

## using model chemistry: MP4/3-21G

### States and conformations

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

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

Energy calculated at MP4/3-21G

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 | -2837.875122 |

Energy at 298.15K | |

HF Energy | -2837.217695 |

Nuclear repulsion energy | 312.861543 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 2738.5 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2655.8 cm

See section

See section

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

1 | A' | 1579 | 1531 | |

2 | A' | 1023 | 992 | |

3 | A' | 680 | 660 | |

4 | A' | 627 | 608 | |

5 | A' | 433 | 420 | |

6 | A' | 294 | 285 | |

7 | A' | 179 | 174 | |

8 | A" | 565 | 548 | |

9 | A" | 99 | 96 |

Unscaled Zero Point Vibrational Energy (zpe) 2738.5 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2655.8 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 MP4/3-21GA | B | C |
---|---|---|

0.33670 | 0.05244 | 0.04537 |

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

Geometric Data calculated at MP4/3-21G

More geometry information

Point Group is C_{s}

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

Br1 | -1.250 | -0.433 | 0.000 |

O2 | 0.000 | 1.017 | 0.000 |

N3 | 1.577 | 0.400 | 0.000 |

O4 | 2.385 | 1.396 | 0.000 |

O5 | 1.705 | -0.869 | 0.000 |

Atom - Atom Distances (Å)

Br1 | O2 | N3 | O4 | O5 | |
---|---|---|---|---|---|

Br1 | 1.9148 | 2.9479 | 4.0695 | 2.9874 | |

O2 | 1.9148 | 1.6938 | 2.4148 | 2.5429 | |

N3 | 2.9479 | 1.6938 | 1.2822 | 1.2759 | |

O4 | 4.0695 | 2.4148 | 1.2822 | 2.3652 | |

O5 | 2.9874 | 2.5429 | 1.2759 | 2.3652 |

More geometry information

Calculated Bond Angles

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

Br1 | O2 | N3 | 109.399 | O2 | N3 | O4 | 107.672 | |

O2 | N3 | O5 | 117.111 | O4 | N3 | O5 | 135.217 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability