## III.D.1.a. |

# All results from a given calculation for NO (Nitric oxide)

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

### States and conformations

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

1 | 1 | yes | C*V | ^{2}Π |

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 | -129.546029 |

Energy at 298.15K | |

HF Energy | -129.247005 |

Nuclear repulsion energy | 25.847617 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 1424.6 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1318.9 cm

See section

See section

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

1 | Σ | 2849 | 2638 | 530.53 |

Unscaled Zero Point Vibrational Energy (zpe) 1424.6 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1318.9 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*B |
---|

1.71769 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{∞v}

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

O1 | 0.000 | 0.000 | 0.535 |

N2 | 0.000 | 0.000 | -0.611 |

Atom - Atom Distances (Å)

O1 | N2 | |
---|---|---|

O1 | 1.1465 | |

N2 | 1.1465 |

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability