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

# Compare vibrational frequencies in CCCBDB for C_{4} (Carbon tetramer)

### B3LYP/CEP-31G*

Frequency in cm^{-1}

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

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

1 | Σ_{g} |
2056 | -1 |
Σ_{g}^{+} |
2057 | |

2 | Σ_{g} |
896 | ||||

3 | Σ_{u} |
1528 | -21 |
Σ_{u} |
1549 | |

4 | Π_{g} |
473 | 150 |
Π_{g} |
323 | |

5 | Π_{u} |
203 | 43 |
Π_{u} |
160 |

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.