## III.D.1.a. |

# All results from a given calculation for ClNO_{2} (Nitryl chloride)

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

### States and conformations

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

1 | 1 | yes | C2V | ^{1}A_{1} |

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 | -664.061250 |

Energy at 298.15K | -664.056690 |

HF Energy | -663.473333 |

Nuclear repulsion energy | 157.162502 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 2915.7 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2699.4 cm

See section

See section

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

1 | A_{1} |
1446 | 1338 | 401.44 |

2 | A_{1} |
863 | 799 | 248.85 |

3 | A_{1} |
462 | 428 | 35.72 |

4 | B_{1} |
726 | 672 | 11.79 |

5 | B_{2} |
1876 | 1737 | 463.74 |

6 | B_{2} |
459 | 425 | 0.30 |

Unscaled Zero Point Vibrational Energy (zpe) 2915.7 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2699.4 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 CISD/6-31G*A | B | C |
---|---|---|

0.45034 | 0.17981 | 0.12850 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{2v}

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

Cl1 | 0.000 | 0.000 | 1.233 |

N2 | 0.000 | 0.000 | -0.565 |

O3 | 0.000 | 1.082 | -1.063 |

O4 | 0.000 | -1.082 | -1.063 |

Atom - Atom Distances (Å)

Cl1 | N2 | O3 | O4 | |
---|---|---|---|---|

Cl1 | 1.7982 | 2.5379 | 2.5379 | |

N2 | 1.7982 | 1.1907 | 1.1907 | |

O3 | 2.5379 | 1.1907 | 2.1635 | |

O4 | 2.5379 | 1.1907 | 2.1635 |

More geometry information

Calculated Bond Angles

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

Cl1 | N2 | O3 | 114.704 | Cl1 | N2 | O4 | 114.704 | |

O3 | N2 | O4 | 130.592 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability