## III.D.1.a. |

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

## using model chemistry: CCSD(T)=FULL/cc-pVDZ

### States and conformations

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

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

Energy calculated at CCSD(T)=FULL/cc-pVDZ

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 | -2702.135385 |

Energy at 298.15K | |

HF Energy | -2701.598868 |

Nuclear repulsion energy | 136.357174 |

Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVDZ

Unscaled Zero Point Vibrational Energy (zpe) 1338.1 cm

Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1288.9 cm

See section

See section

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

1 | A' | 1873 | 1804 | |

2 | A' | 538 | 518 | |

3 | A' | 266 | 256 |

Unscaled Zero Point Vibrational Energy (zpe) 1338.1 cm

^{-1}Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1288.9 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 CCSD(T)=FULL/cc-pVDZA | B | C |
---|---|---|

2.76976 | 0.11935 | 0.11442 |

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

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

More geometry information

Point Group is C_{s}

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

N1 | 0.488 | -1.392 | 0.000 |

Br2 | 0.000 | 0.755 | 0.000 |

O3 | -0.427 | -2.084 | 0.000 |

Atom - Atom Distances (Å)

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

N1 | 2.2011 | 1.1471 | |

Br2 | 2.2011 | 2.8701 | |

O3 | 1.1471 | 2.8701 |

More geometry information

Calculated Bond Angles

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

Br2 | N1 | O3 | 114.284 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability