## III.D.1.a. |

# All results from a given calculation for ClNO (Nitrosyl chloride)

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

### States and conformations

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

1 | 1 | yes | CS | ^{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 | -589.118010 |

Energy at 298.15K | -589.113681 |

HF Energy | -588.677363 |

Nuclear repulsion energy | 86.238624 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 1478.9 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1369.1 cm

See section

See section

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

1 | A' | 1958 | 1813 | 690.64 |

2 | A' | 652 | 604 | 145.18 |

3 | A' | 348 | 322 | 131.99 |

Unscaled Zero Point Vibrational Energy (zpe) 1478.9 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1369.1 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 CISD/6-31G*A | B | C |
---|---|---|

2.89248 | 0.19830 | 0.18558 |

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

Cl1 | -0.533 | -0.905 | 0.000 |

N2 | 0.000 | 0.951 | 0.000 |

O3 | 1.133 | 1.092 | 0.000 |

Atom - Atom Distances (Å)

Cl1 | N2 | O3 | |
---|---|---|---|

Cl1 | 1.9310 | 2.6009 | |

N2 | 1.9310 | 1.1417 | |

O3 | 2.6009 | 1.1417 |

More geometry information

Calculated Bond Angles

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

Cl1 | N2 | O3 | 113.138 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability