## III.D.1.a. |

# All results from a given calculation for NOH (NOH)

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

### States and conformations

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

1 | 1 | yes | CS | ^{3}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 | -130.081199 |

Energy at 298.15K | |

HF Energy | -129.796527 |

Nuclear repulsion energy | 28.522548 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 3112.9 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2881.9 cm

See section

See section

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

1 | A' | 3741 | 3464 | 69.29 |

2 | A' | 1294 | 1198 | 12.96 |

3 | A' | 1191 | 1102 | 185.32 |

Unscaled Zero Point Vibrational Energy (zpe) 3112.9 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2881.9 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 |
---|---|---|

21.37306 | 1.18919 | 1.12651 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{s}

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

N1 | 0.058 | 0.769 | 0.000 |

O2 | 0.058 | -0.566 | 0.000 |

H3 | -0.870 | -0.860 | 0.000 |

Atom - Atom Distances (Å)

N1 | O2 | H3 | |
---|---|---|---|

N1 | 1.3348 | 1.8753 | |

O2 | 1.3348 | 0.9740 | |

H3 | 1.8753 | 0.9740 |

More geometry information

Calculated Bond Angles

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

N1 | O2 | H3 | 107.603 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability