## III.D.1.a. |

# All results from a given calculation for BrNO (Nitrosyl bromide)

## using model chemistry: CID/3-21G*

### States and conformations

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

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

Energy calculated at CID/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 | -2689.072494 |

Energy at 298.15K | |

HF Energy | -2688.721460 |

Nuclear repulsion energy | 140.402583 |

Vibrational Frequencies calculated at CID/3-21G*

Unscaled Zero Point Vibrational Energy (zpe) 1219.3 cm

Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1134.6 cm

See section

See section

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

1 | A' | 1535 | 1429 | 575.84 |

2 | A' | 599 | 557 | 104.89 |

3 | A' | 305 | 284 | 55.44 |

Unscaled Zero Point Vibrational Energy (zpe) 1219.3 cm

^{-1}Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1134.6 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 CID/3-21G*A | B | C |
---|---|---|

2.65281 | 0.12914 | 0.12315 |

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

Geometric Data calculated at CID/3-21G*

More geometry information

Point Group is C_{s}

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

N1 | 0.500 | -1.309 | 0.000 |

Br2 | 0.000 | 0.724 | 0.000 |

O3 | -0.437 | -2.022 | 0.000 |

Atom - Atom Distances (Å)

N1 | Br2 | O3 | |
---|---|---|---|

N1 | 2.0933 | 1.1772 | |

Br2 | 2.0933 | 2.7801 | |

O3 | 1.1772 | 2.7801 |

More geometry information

Calculated Bond Angles

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

Br2 | N1 | O3 | 113.449 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability