## III.D.1.a. |

# All results from a given calculation for NO_{3} (Nitrogen trioxide)

## using model chemistry: MP4/3-21G

### States and conformations

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

1 | 3 | yes | one long, two short | ^{2}B_{2} |

## Conformer 1 (all bonds equal)

Jump to S1C2 S1C3
Vibrational Frequencies calculated at MP4/3-21G

Rotational Constants (cm

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

^{-1}) from geometry optimized at MP4/3-21GSee section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

## Conformer 2 (one short, two long)

Jump to S1C1 S1C3
Vibrational Frequencies calculated at MP4/3-21G

Rotational Constants (cm

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

^{-1}) from geometry optimized at MP4/3-21GSee section I.F.4 to change rotational constant units

Geometric Data calculated at MP4/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

## Conformer 3 (one long, two short)

Jump to S1C1 S1C2
Energy calculated at MP4/3-21G

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 | -277.735020 |

Energy at 298.15K | -277.730496 |

HF Energy | -277.196384 |

Nuclear repulsion energy | 109.044097 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 2765.5 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2682.0 cm

See section

See section

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

1 | A_{1} |
1482 | 1437 | |

2 | A_{1} |
917 | 889 | |

3 | A_{1} |
599 | 581 | |

4 | B_{1} |
630 | 611 | |

5 | B_{2} |
1537 | 1491 | |

6 | B_{2} |
367 | 356 |

Unscaled Zero Point Vibrational Energy (zpe) 2765.5 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2682.0 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 MP4/3-21GA | B | C |
---|---|---|

0.38661 | 0.37726 | 0.19094 |

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

Geometric Data calculated at MP4/3-21G

More geometry information

Point Group is C_{2v}

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

N1 | 0.000 | 0.000 | -0.125 |

O2 | 0.000 | 0.000 | 1.380 |

O3 | 0.000 | 1.182 | -0.635 |

O4 | 0.000 | -1.182 | -0.635 |

Atom - Atom Distances (Å)

N1 | O2 | O3 | O4 | |
---|---|---|---|---|

N1 | 1.5055 | 1.2872 | 1.2872 | |

O2 | 1.5055 | 2.3365 | 2.3365 | |

O3 | 1.2872 | 2.3365 | 2.3638 | |

O4 | 1.2872 | 2.3365 | 2.3638 |

More geometry information

Calculated Bond Angles

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

O2 | N1 | O3 | 113.344 | O2 | N1 | O4 | 113.344 | |

O3 | N1 | O4 | 133.312 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability