## III.D.1.a. |

# All results from a given calculation for H_{2}NO (nitroxide)

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

### States and conformations

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

1 | 1 | no | C2V | ^{2}B_{1} |

1 | 2 | yes | CS | ^{2}A^{'} |

## Conformer 1 (C2V)

Jump to S1C2
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 | -130.701077 |

Energy at 298.15K | |

HF Energy | -130.387683 |

Nuclear repulsion energy | 35.135299 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 5698.6 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5275.8 cm

See section

See section

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

1 | A_{1} |
3574 | 3308 | 10.37 |

2 | A_{1} |
1731 | 1603 | 25.84 |

3 | A_{1} |
1482 | 1372 | 0.76 |

4 | B_{1} |
415i | 384i | 248.63 |

5 | B_{2} |
3715 | 3440 | 7.65 |

6 | B_{2} |
1310 | 1213 | 1.53 |

Unscaled Zero Point Vibrational Energy (zpe) 5698.6 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 5275.8 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 |
---|---|---|

10.88104 | 1.13991 | 1.03182 |

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 | -0.541 |

O2 | 0.000 | 0.000 | 0.734 |

H3 | 0.000 | 0.877 | -1.045 |

H4 | 0.000 | -0.877 | -1.045 |

Atom - Atom Distances (Å)

N1 | O2 | H3 | H4 | |
---|---|---|---|---|

N1 | 1.2752 | 1.0113 | 1.0113 | |

O2 | 1.2752 | 1.9836 | 1.9836 | |

H3 | 1.0113 | 1.9836 | 1.7534 | |

H4 | 1.0113 | 1.9836 | 1.7534 |

More geometry information

Calculated Bond Angles

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

O2 | N1 | H3 | 119.901 | O2 | N1 | H4 | 119.901 | |

H3 | N1 | H4 | 120.199 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

## Conformer 2 (CS)

Jump to S1C1ADODB.Connection error '800a0e78'

Operation is not allowed when the object is closed.

/energy3.asp, line 350