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

# Compare vibrational frequencies in CCCBDB for C_{2}Cl_{2}^{+} (dichloroacetylene cation)

### B3LYP/CEP-121G*

Frequency in cm^{-1}

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

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

1 | Σ_{g} |
2078 | -29 |
Σ_{g}^{+} |
2107 | |

2 | Σ_{g} |
487 | -17 |
Σ_{g}^{+} |
504 | |

3 | Σ_{u} |
1046 | ||||

4 | Π_{g} |
338 | 20 |
Π_{g} |
318 | |

5 | Π_{u} |
182 | -51 |
Π_{u} |
233 |

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.