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

# Compare vibrational frequencies in CCCBDB for PCl_{5} (Phosphorus pentachloride)

### B1B95/6-31+G**

Frequency in cm^{-1}

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

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

1 | A_{1}' |
370 | -25 |
A_{1}' |
395 | |

2 | A_{1}' |
270 | -100 |
A_{1}' |
370 | |

3 | A_{2}" |
435 | -30 |
A_{2}" |
465 | |

4 | A_{2}" |
282 | -17 |
A_{2}" |
299 | |

5 | E' | 551 | -41 | E' | 592 | |

6 | E' | 251 | -22 | E' | 273 | |

7 | E' | 86 | -14 | E' | 100 | |

8 | E" | 240 | -21 | E" | 261 |

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.