## III.D.1.a. |

# All results from a given calculation for NO_{2} (Nitrogen dioxide)

## using model chemistry: HF/cc-pVTZ

### States and conformations

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

1 | 1 | yes | C2V | ^{2}A_{1} |

Energy calculated at HF/cc-pVTZ

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 | -204.115750 |

Energy at 298.15K | |

HF Energy | -204.115750 |

Nuclear repulsion energy | 67.100234 |

Vibrational Frequencies calculated at HF/cc-pVTZ

Unscaled Zero Point Vibrational Energy (zpe) 2154.5 cm

Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1960.8 cm

See section

See section

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

1 | A_{1} |
1599 | 1455 | 4.24 |

2 | A_{1} |
851 | 774 | 12.76 |

3 | B_{2} |
1860 | 1692 | 855.20 |

Unscaled Zero Point Vibrational Energy (zpe) 2154.5 cm

^{-1}Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1960.8 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 HF/cc-pVTZA | B | C |
---|---|---|

9.43248 | 0.45801 | 0.43680 |

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

Geometric Data calculated at HF/cc-pVTZ

More geometry information

Point Group is C_{2v}

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

N1 | 0.000 | 0.000 | 0.298 |

O2 | 0.000 | 1.073 | -0.130 |

O3 | 0.000 | -1.073 | -0.130 |

Atom - Atom Distances (Å)

N1 | O2 | O3 | |
---|---|---|---|

N1 | 1.1550 | 1.1550 | |

O2 | 1.1550 | 2.1453 | |

O3 | 1.1550 | 2.1453 |

More geometry information

Calculated Bond Angles

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

O2 | N1 | O3 | 136.461 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability