## III.D.1.a. |

# All results from a given calculation for HCNO (fulminic acid)

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

### States and conformations

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

1 | 1 | no | C*V | ^{1}Σ |

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

## Conformer 1 (C*V)

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 | -168.059917 |

Energy at 298.15K | |

HF Energy | -167.628687 |

Nuclear repulsion energy | 60.396009 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 4628.9 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4285.5 cm

See section

See section

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

1 | Σ | 3620 | 3351 | 260.57 |

2 | Σ | 2427 | 2247 | 332.78 |

3 | Σ | 1321 | 1223 | 165.25 |

4 | Π | 588 | 545 | 0.19 |

4 | Π | 588 | 545 | 0.19 |

5 | Π | 357 | 331 | 86.43 |

5 | Π | 357 | 331 | 86.43 |

Unscaled Zero Point Vibrational Energy (zpe) 4628.9 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4285.5 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*B |
---|

0.38231 |

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

Geometric Data calculated at CISD/6-31G*

More geometry information

Point Group is C_{∞v}

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

O1 | 0.000 | 0.000 | 1.186 |

N2 | 0.000 | 0.000 | -0.025 |

C3 | 0.000 | 0.000 | -1.178 |

H4 | 0.000 | 0.000 | -2.239 |

Atom - Atom Distances (Å)

O1 | N2 | C3 | H4 | |
---|---|---|---|---|

O1 | 1.2104 | 2.3640 | 3.4247 | |

N2 | 1.2104 | 1.1536 | 2.2143 | |

C3 | 2.3640 | 1.1536 | 1.0606 | |

H4 | 3.4247 | 2.2143 | 1.0606 |

More geometry information

Calculated Bond Angles

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

O1 | N2 | C3 | 180.000 | N2 | C3 | H4 | 180.000 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

## Conformer 2 (CS)

Jump to S1C1
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 | -168.059917 |

Energy at 298.15K | |

HF Energy | -167.628701 |

Nuclear repulsion energy | 60.392738 |

Vibrational Frequencies calculated at CISD/6-31G*

Unscaled Zero Point Vibrational Energy (zpe) 4450.2 cm

Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4120.0 cm

See section

See section

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

1 | A' | 3619 | 3351 | 260.65 |

2 | A' | 2427 | 2247 | 331.77 |

3 | A' | 1319 | 1222 | 165.53 |

4 | A' | 588 | 544 | 0.20 |

5 | A' | 359 | 333 | 86.34 |

6 | A" | 588 | 544 | 0.91 |

Unscaled Zero Point Vibrational Energy (zpe) 4450.2 cm

^{-1}Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 4120.0 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*B |
---|

0.38228 |

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

O1 | -0.006 | -1.186 | 0.000 |

N2 | 0.000 | 0.025 | 0.000 |

C3 | 0.006 | 1.178 | 0.000 |

H4 | 0.009 | 2.239 | 0.000 |

Atom - Atom Distances (Å)

O1 | N2 | C3 | H4 | |
---|---|---|---|---|

O1 | 1.2107 | 2.3641 | 3.4248 | |

N2 | 1.2107 | 1.1535 | 2.2142 | |

C3 | 2.3641 | 1.1535 | 1.0607 | |

H4 | 3.4248 | 2.2142 | 1.0607 |

More geometry information

Calculated Bond Angles

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

O1 | N2 | C3 | 179.970 | N2 | C3 | H4 | 179.884 |

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability