## III.D.1.a. |

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

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

### States and conformations

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

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

Energy calculated at QCISD/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 | -2689.129260 |

Energy at 298.15K | |

HF Energy | -2688.716018 |

Nuclear repulsion energy | 138.125256 |

Vibrational Frequencies calculated at QCISD/3-21G*

Unscaled Zero Point Vibrational Energy (zpe) 1101.2 cm

Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1058.4 cm

See section

See section

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

1 | A' | 1335 | 1283 | 306.78 |

2 | A' | 565 | 543 | 66.51 |

3 | A' | 302 | 291 | 19.98 |

Unscaled Zero Point Vibrational Energy (zpe) 1101.2 cm

^{-1}Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1058.4 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 QCISD/3-21G*A | B | C |
---|---|---|

2.51588 | 0.12548 | 0.11952 |

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

Geometric Data calculated at QCISD/3-21G*

More geometry information

Point Group is C_{s}

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

N1 | 0.513 | -1.320 | 0.000 |

Br2 | 0.000 | 0.734 | 0.000 |

O3 | -0.449 | -2.056 | 0.000 |

Atom - Atom Distances (Å)

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

N1 | 2.1173 | 1.2116 | |

Br2 | 2.1173 | 2.8258 | |

O3 | 1.2116 | 2.8258 |

More geometry information

Calculated Bond Angles

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

Br2 | N1 | O3 | 113.355 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability