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

# Compare vibrational frequencies in CCCBDB for COBr_{2} (Carbonic dibromide)

### BLYP/6-311G*

Frequency in cm^{-1}

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

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

1 | A_{1} |
1827 | -1 |
A_{1} |
1828 | |

2 | A_{1} |
381 | -44 |
A_{1} |
425 | |

3 | A_{1} |
163 | -18 |
A_{1} |
181 | |

4 | B_{1} |
483 | -29 |
B_{1} |
512 | literature B2 |

5 | B_{2} |
657 | -100 |
B_{2} |
757 | literature B1 |

6 | B_{2} |
310 | -40 |
B_{2} |
350 | literature B1 |

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.