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

# Compare vibrational frequencies in CCCBDB for SO_{2}F_{2} (Sulfuryl fluoride)

### CISD/6-31G

Frequency in cm^{-1}

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

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

1 | A_{1} |
872 | -397 |
A_{1} |
1269 | |

2 | A_{1} |
687 | -161 |
A_{1} |
848 | |

3 | A_{1} |
361 | -183 |
A_{1} |
544 | |

4 | A_{1} |
250 | -135 |
A_{1} |
385 | |

5 | A_{2} |
239 | -149 |
A_{2} |
388 | |

6 | B_{1} |
761 | -124 |
B_{1} |
885 | B1 & B2 switched |

7 | B_{1} |
326 | -213 |
B_{1} |
539 | B1 & B2 switched |

8 | B_{2} |
951 | -551 |
B_{2} |
1502 | B1 & B2 switched |

9 | B_{2} |
357 | -196 |
B_{2} |
553 | 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.