## III.D.1.a. |

# All results from a given calculation for SiP (Silicon monophosphide)

## using model chemistry: ROMP2/cc-pVQZ

### States and conformations

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

1 | 1 | yes | C*V | ^{2}Π |

Energy calculated at ROMP2/cc-pVQZ

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 | -629.600025 |

Energy at 298.15K | |

Nuclear repulsion energy | 55.985877 |

Vibrational Frequencies calculated at ROMP2/cc-pVQZ

Unscaled Zero Point Vibrational Energy (zpe) 355.0 cm

Scaled (by 1) Zero Point Vibrational Energy (zpe) 355.0 cm

See section

See section

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

1 | Σ | 710 | 710 |

Unscaled Zero Point Vibrational Energy (zpe) 355.0 cm

^{-1}Scaled (by 1) Zero Point Vibrational Energy (zpe) 355.0 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 ROMP2/cc-pVQZB |
---|

0.29104 |

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

Geometric Data calculated at ROMP2/cc-pVQZ

More geometry information

Point Group is C_{∞v}

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

Si1 | 0.000 | 0.000 | -1.027 |

P2 | 0.000 | 0.000 | 0.958 |

Atom - Atom Distances (Å)

Si1 | P2 | |
---|---|---|

Si1 | 1.9851 | |

P2 | 1.9851 |

More geometry information

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability