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

# Compare vibrational frequencies in CCCBDB for SF_{6} (Sulfur Hexafluoride)

### B3LYP/3-21G

Frequency in cm^{-1}

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

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

1 | A_{1g} |
633 | -140 |
A_{1g} |
774 | |

2 | E_{g} |
625 | -16 |
E_{g} |
642 | |

3 | T_{1u} |
928 | -20 |
T_{1u} |
948 | |

4 | T_{1u} |
423 | -193 |
T_{1u} |
616 | |

5 | T_{2g} |
355 | -170 |
T_{2g} |
525 | |

6 | T_{2u} |
227 | -120 |
T_{2u} |
347 |

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.