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

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

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

1 | A_{1} |
537 | -146 |
A_{1} |
683 | |

2 | A_{1} |
467 | -120 |
A_{1} |
587 | |

3 | A_{1} |
265 | -104 |
A_{1} |
369 | |

4 | B_{1} |
220 | -92 |
B_{1} |
312 | B1 & B2 swtiched |

5 | B_{2} |
456 | -79 |
B_{2} |
535 | B1 & B2 swtiched |

6 | B_{2} |
171 | -110 |
B_{2} |
281 | B1 & B2 swtiched |

7 | E | 583 | -61 | E | 644 | |

8 | E | 298 | -117 | E | 415 | |

9 | E | 157 | -80 | E | 237 |

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.