## III.D.1.a. |

# All results from a given calculation for HNO_{2} (Nitrous acid)

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

### States and conformations

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

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

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 | -203.872200 |

Energy at 298.15K | -203.867836 |

HF Energy | -203.449362 |

Nuclear repulsion energy | 64.797992 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 3773.0 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3659.1 cm

See section

See section

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

1 | A' | 3371 | 3269 | |

2 | A' | 1295 | 1256 | |

3 | A' | 1077 | 1044 | |

4 | A' | 773 | 750 | |

5 | A' | 504 | 489 | |

6 | A" | 527 | 511 |

Unscaled Zero Point Vibrational Energy (zpe) 3773.0 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3659.1 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 |
---|---|---|

2.63054 | 0.36378 | 0.31959 |

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

Geometric Data calculated at MP4/3-21G

More geometry information

Point Group is C_{s}

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

H1 | -1.842 | -0.162 | 0.000 |

O2 | -0.964 | -0.649 | 0.000 |

N3 | 0.000 | 0.568 | 0.000 |

O4 | 1.194 | 0.173 | 0.000 |

Atom - Atom Distances (Å)

H1 | O2 | N3 | O4 | |
---|---|---|---|---|

H1 | 1.0046 | 1.9818 | 3.0547 | |

O2 | 1.0046 | 1.5519 | 2.3085 | |

N3 | 1.9818 | 1.5519 | 1.2575 | |

O4 | 3.0547 | 2.3085 | 1.2575 |

More geometry information

Calculated Bond Angles

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

H1 | O2 | N3 | 99.411 | O2 | N3 | O4 | 110.073 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability