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

# Compare vibrational frequencies in CCCBDB for AlF_{3} (Aluminum trifluoride)

### B3PW91/3-21G

Frequency in cm^{-1}

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

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

1 | A_{1}' |
674 | -16 |
A_{1}' |
690 | |

2 | A_{2}" |
246 | -51 |
A_{2}" |
297 | |

3 | E' | 969 | 34 | E' | 935 | |

4 | E' | 257 | -6 | E' | 263 |

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.