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

# Compare vibrational frequencies in CCCBDB for SF_{4} (Sulfur tetrafluoride)

### LSDA/3-21G

Frequency in cm^{-1}

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

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

1 | A_{1} |
763 | -129 |
A_{1} |
892 | |

2 | A_{1} |
556 | -2 |
A_{1} |
558 | |

3 | A_{1} |
378 | -154 |
A_{1} |
532 | |

4 | A_{1} |
124 | -104 |
A_{1} |
228 | |

5 | A_{2} |
327 | -85 |
A_{2} |
412 | |

6 | B_{1} |
799 | -65 |
B_{1} |
865 | B1 B2 switched |

7 | B_{1} |
253 | -100 |
B_{1} |
353 | B1 B2 switched |

8 | B_{2} |
817 | 87 |
B_{2} |
730 | B1 B2 switched |

9 | B_{2} |
376 | -99 |
B_{2} |
475 | B1 B2 switched |

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.