## III.D.1.a. |

# All results from a given calculation for NO_{2} (Nitrogen dioxide)

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

### States and conformations

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

1 | 1 | yes | C2V | ^{2}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 | -204.495321 |

Energy at 298.15K | |

HF Energy | -204.028714 |

Nuclear repulsion energy | 65.161984 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 2907.4 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2691.7 cm

See section

See section

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

1 | A_{1} |
1536 | 1422 | 3.60 |

2 | A_{1} |
777 | 719 | 5.94 |

3 | B_{2} |
3501 | 3242 | 30408.54 |

Unscaled Zero Point Vibrational Energy (zpe) 2907.4 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2691.7 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 |
---|---|---|

8.25639 | 0.43589 | 0.41403 |

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

N1 | 0.000 | 0.000 | 0.319 |

O2 | 0.000 | 1.100 | -0.139 |

O3 | 0.000 | -1.100 | -0.139 |

Atom - Atom Distances (Å)

N1 | O2 | O3 | |
---|---|---|---|

N1 | 1.1910 | 1.1910 | |

O2 | 1.1910 | 2.1991 | |

O3 | 1.1910 | 2.1991 |

More geometry information

Calculated Bond Angles

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

O2 | N1 | O3 | 134.785 |

Electronic energy levels

**Electronic state**

Charges, Dipole, Quadrupole and Polarizability