## III.D.1.a. |

# All results from a given calculation for ONONO (Nitrosyl nitrite)

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

### States and conformations

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

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

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 | -332.032038 |

Energy at 298.15K | |

HF Energy | -331.291380 |

Nuclear repulsion energy | 146.251508 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 2524.9 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2448.7 cm

See section

See section

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

1 | A_{1} |
1216 | 1179 | |

2 | A_{1} |
848 | 822 | |

3 | A_{1} |
345 | 335 | |

4 | A_{1} |
176 | 170 | |

5 | A_{2} |
210 | 204 | |

6 | B_{1} |
116 | 112 | |

7 | B_{2} |
1167 | 1132 | |

8 | B_{2} |
562 | 545 | |

9 | B_{2} |
411 | 398 |

Unscaled Zero Point Vibrational Energy (zpe) 2524.9 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2448.7 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 |
---|---|---|

1.30646 | 0.07819 | 0.07378 |

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) |
---|---|---|---|

O1 | 0.000 | 0.000 | 0.627 |

N2 | 0.000 | 1.224 | -0.474 |

N3 | 0.000 | -1.224 | -0.474 |

O4 | 0.000 | 2.330 | 0.101 |

O5 | 0.000 | -2.330 | 0.101 |

Atom - Atom Distances (Å)

O1 | N2 | N3 | O4 | O5 | |
---|---|---|---|---|---|

O1 | 1.6464 | 1.6464 | 2.3883 | 2.3883 | |

N2 | 1.6464 | 2.4485 | 1.2461 | 3.6001 | |

N3 | 1.6464 | 2.4485 | 3.6001 | 1.2461 | |

O4 | 2.3883 | 1.2461 | 3.6001 | 4.6593 | |

O5 | 2.3883 | 3.6001 | 1.2461 | 4.6593 |

More geometry information

Calculated Bond Angles

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

O1 | N2 | O4 | 110.555 | O1 | N3 | O5 | 110.555 | |

N2 | O1 | N3 | 96.077 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability