## III.D.1.a. |

# All results from a given calculation for NH_{2}NO_{2} (nitramide)

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

### States and conformations

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

1 | 2 | yes | CS | ^{1}A^{'} |

## Conformer 1 (C2V)

Jump to S1C2
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 (CS)

Jump to S1C1
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 | -258.672811 |

Energy at 298.15K | |

HF Energy | -258.119759 |

Nuclear repulsion energy | 119.331859 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 7975.3 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7734.4 cm

See section

See section

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

1 | A' | 3349 | 3248 | |

2 | A' | 1625 | 1576 | 0.00 |

3 | A' | 1167 | 1131 | 0.00 |

4 | A' | 942 | 913 | 0.00 |

5 | A' | 718 | 696 | 0.00 |

6 | A' | 604 | 586 | 0.00 |

7 | A' | 532 | 516 | 0.00 |

8 | A" | 3499 | 3394 | |

9 | A" | 1553 | 1506 | 0.00 |

10 | A" | 1209 | 1173 | 0.00 |

11 | A" | 462 | 448 | 0.00 |

12 | A" | 292 | 283 | 0.00 |

Unscaled Zero Point Vibrational Energy (zpe) 7975.3 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 7734.4 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 |
---|---|---|

0.36359 | 0.35281 | 0.18062 |

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

N1 | 0.087 | -1.342 | 0.000 |

N2 | 0.008 | 0.162 | 0.000 |

O3 | 0.008 | 0.720 | 1.179 |

O4 | 0.008 | 0.720 | -1.179 |

H5 | -0.391 | -1.631 | -0.863 |

H6 | -0.391 | -1.631 | 0.863 |

Atom - Atom Distances (Å)

N1 | N2 | O3 | O4 | H5 | H6 | |
---|---|---|---|---|---|---|

N1 | 1.5055 | 2.3767 | 2.3767 | 1.0284 | 1.0284 | |

N2 | 1.5055 | 1.3046 | 1.3046 | 2.0297 | 2.0297 | |

O3 | 2.3767 | 1.3046 | 2.3577 | 3.1402 | 2.4061 | |

O4 | 2.3767 | 1.3046 | 2.3577 | 2.4061 | 3.1402 | |

H5 | 1.0284 | 2.0297 | 3.1402 | 2.4061 | 1.7268 | |

H6 | 1.0284 | 2.0297 | 2.4061 | 3.1402 | 1.7268 |

More geometry information

Calculated Bond Angles

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

N1 | N2 | O3 | 115.321 | N1 | N2 | O4 | 115.321 | |

N2 | N1 | H5 | 104.883 | N2 | N1 | H6 | 104.883 | |

O3 | N2 | O4 | 129.283 | H5 | N1 | H6 | 114.180 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability