## III.D.1.a. |

# All results from a given calculation for NH_{2}NO (Nitrosamide)

## using model chemistry: CISD/6-31G*

### States and conformations

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

1 | 1 | yes | C1 | ^{1}A |

Energy calculated at CISD/6-31G*

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 | -185.287248 |

Energy at 298.15K | |

HF Energy | -184.824648 |

Nuclear repulsion energy | 72.475329 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 7549.3 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6989.2 cm

See section

See section

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

1 | A | 3823 | 3539 | 64.56 |

2 | A | 3632 | 3363 | 32.60 |

3 | A | 1736 | 1608 | 125.51 |

4 | A | 1681 | 1556 | 122.43 |

5 | A | 1321 | 1223 | 116.87 |

6 | A | 1183 | 1095 | 70.25 |

7 | A | 719 | 665 | 13.82 |

8 | A | 654 | 606 | 4.48 |

9 | A | 349 | 324 | 358.17 |

Unscaled Zero Point Vibrational Energy (zpe) 7549.3 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 6989.2 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 CISD/6-31G*A | B | C |
---|---|---|

2.70927 | 0.43479 | 0.37600 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{1}

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

O1 | -1.112 | 0.221 | 0.006 |

N2 | -0.146 | -0.507 | 0.005 |

N3 | 1.015 | 0.147 | -0.054 |

H4 | 0.992 | 1.144 | 0.116 |

H5 | 1.825 | -0.397 | 0.180 |

Atom - Atom Distances (Å)

O1 | N2 | N3 | H4 | H5 | |
---|---|---|---|---|---|

O1 | 1.2099 | 2.1290 | 2.3001 | 3.0071 | |

N2 | 1.2099 | 1.3332 | 2.0078 | 1.9821 | |

N3 | 2.1290 | 1.3332 | 1.0115 | 1.0043 | |

H4 | 2.3001 | 2.0078 | 1.0115 | 1.7532 | |

H5 | 3.0071 | 1.9821 | 1.0043 | 1.7532 |

More geometry information

Calculated Bond Angles

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

O1 | N2 | N3 | 113.589 | N2 | N3 | H4 | 117.148 | |

N2 | N3 | H5 | 115.258 | H4 | N3 | H5 | 120.858 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability