## III.D.1.a. |

# All results from a given calculation for NBr (nitrogen monobromide)

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

### States and conformations

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

1 | 1 | yes | C*V | ^{3}Σ^{-} |

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 | -2627.033580 |

Energy at 298.15K | |

HF Energy | -2626.759415 |

Nuclear repulsion energy | 70.566888 |

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

Unscaled Zero Point Vibrational Energy (zpe) 314.9 cm

Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 303.3 cm

See section

See section

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

1 | Σ | 630 | 607 |

Unscaled Zero Point Vibrational Energy (zpe) 314.9 cm

^{-1}Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 303.3 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-pVDZB |
---|

0.41996 |

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_{∞v}

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

N1 | 0.000 | 0.000 | -1.531 |

Br2 | 0.000 | 0.000 | 0.306 |

Atom - Atom Distances (Å)

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

N1 | 1.8372 | |

Br2 | 1.8372 |

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability