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

# Compare vibrational frequencies in CCCBDB for SO_{2}Cl_{2} (Sulfuryl chloride)

### BLYP/3-21G

Frequency in cm^{-1}

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

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

1 | A_{1} |
889 | -316 |
A_{1} |
1205 | |

2 | A_{1} |
403 | -174 |
A_{1} |
577 | |

3 | A_{1} |
238 | -170 |
A_{1} |
408 | |

4 | A_{1} |
100 | -118 |
A_{1} |
218 | |

5 | A_{2} |
147 | -135 |
A_{2} |
282 | |

6 | B_{1} |
370 | -216 |
B_{1} |
586 | |

7 | B_{1} |
215 | -173 |
B_{1} |
388 | |

8 | B_{2} |
1051 | -383 |
B_{2} |
1434 | |

9 | B_{2} |
195 | -167 |
B_{2} |
362 |

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.