## III.D.1.a. |

# All results from a given calculation for BrONO (Bromine nitrite)

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

### States and conformations

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

1 | 1 | yes | CS trans | ^{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 | -2763.358537 |

Energy at 298.15K | |

HF Energy | -2762.869957 |

Nuclear repulsion energy | 214.908956 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 1586.4 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1538.5 cm

See section

See section

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

1 | A' | 1228 | 1191 | |

2 | A' | 702 | 681 | |

3 | A' | 598 | 580 | |

4 | A' | 309 | 300 | |

5 | A' | 189 | 183 | |

6 | A" | 147 | 143 |

Unscaled Zero Point Vibrational Energy (zpe) 1586.4 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 1538.5 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 |
---|---|---|

1.26277 | 0.06095 | 0.05815 |

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 | -0.841 | -0.760 | 0.000 |

O2 | 0.000 | 0.987 | 0.000 |

N3 | 1.638 | 0.674 | 0.000 |

O4 | 2.248 | 1.749 | 0.000 |

Atom - Atom Distances (Å)

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

Br1 | 1.9395 | 2.8641 | 3.9799 | |

O2 | 1.9395 | 1.6675 | 2.3736 | |

N3 | 2.8641 | 1.6675 | 1.2359 | |

O4 | 3.9799 | 2.3736 | 1.2359 |

More geometry information

Calculated Bond Angles

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

Br1 | O2 | N3 | 104.879 | O2 | N3 | O4 | 108.770 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability