## III.D.1.a. |

# All results from a given calculation for CNOH_{3} (1,2-oxaziridine)

## using model chemistry: MP4/3-21G

### States and conformations

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

1 | 1 | yes | C1 | ^{1}A |

Energy calculated at MP4/3-21G

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 | -168.213194 |

Energy at 298.15K | |

HF Energy | -167.842247 |

Nuclear repulsion energy | 70.501014 |

Vibrational Frequencies calculated at MP4/3-21G

Unscaled Zero Point Vibrational Energy (zpe) 9608.9 cm

Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9318.7 cm

See section

See section

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

1 | A | 3214 | 3117 | |

2 | A | 3168 | 3072 | |

3 | A | 3103 | 3009 | |

4 | A | 1591 | 1543 | |

5 | A | 1359 | 1318 | |

6 | A | 1201 | 1165 | |

7 | A | 1167 | 1132 | |

8 | A | 1052 | 1020 | |

9 | A | 1032 | 1001 | |

10 | A | 942 | 913 | |

11 | A | 734 | 712 | |

12 | A | 656 | 636 |

Unscaled Zero Point Vibrational Energy (zpe) 9608.9 cm

^{-1}Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 9318.7 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 MP4/3-21GA | B | C |
---|---|---|

0.80073 | 0.70955 | 0.42655 |

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

Geometric Data calculated at MP4/3-21G

More geometry information

Point Group is C_{1}

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

C1 | 0.656 | -0.471 | 0.019 |

N2 | -0.850 | -0.370 | -0.157 |

O3 | 0.127 | 0.930 | 0.011 |

H4 | 1.061 | -0.822 | 0.969 |

H5 | 1.184 | -0.788 | -0.877 |

H6 | -1.255 | -0.409 | 0.807 |

Atom - Atom Distances (Å)

C1 | N2 | O3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|

C1 | 1.5198 | 1.4977 | 1.0905 | 1.0868 | 2.0680 | |

N2 | 1.5198 | 1.6349 | 2.2638 | 2.1975 | 1.0466 | |

O3 | 1.4977 | 1.6349 | 2.2042 | 2.2036 | 2.0821 | |

H4 | 1.0905 | 2.2638 | 2.2042 | 1.8500 | 2.3580 | |

H5 | 1.0868 | 2.1975 | 2.2036 | 1.8500 | 2.9877 | |

H6 | 2.0680 | 1.0466 | 2.0821 | 2.3580 | 2.9877 |

More geometry information

Calculated Bond Angles

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

C1 | N2 | O3 | 56.544 | C1 | N2 | H6 | 105.903 | |

C1 | O3 | N2 | 57.848 | N2 | C1 | O3 | 65.609 | |

N2 | C1 | H4 | 119.365 | N2 | C1 | H5 | 113.896 | |

O3 | C1 | H4 | 115.889 | O3 | C1 | H5 | 116.091 | |

O3 | N2 | H6 | 99.536 | H4 | C1 | H5 | 116.351 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability