## IV.C.1. (XIII.D.1.) |

# Compare vibrational frequencies in CCCBDB for Cl_{3}PO (Phosphoryl chloride)

### HF/SDD

Frequency in cm^{-1}

Calculated | Experimental | |||||
---|---|---|---|---|---|---|

Mode Number | Symmetry | Frequency | diff | Symmetry | Frequency | Comment |

1 | A_{1} |
965 | -357 |
A_{1} |
1322 | |

2 | A_{1} |
359 | -122 |
A_{1} |
481 | |

3 | A_{1} |
197 | -69 |
A_{1} |
266 | |

4 | E | 461 | -129 | E | 590 | |

5 | E | 250 | -83 | E | 333 | |

6 | E | 142 | -45 | E | 187 |

See section **XIII.C.3** List or set vibrational scaling factors to change the scale factors used here.

See section **III.B.3.c** Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.

See section **III.B.3.b** List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.