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

# Compare vibrational frequencies in CCCBDB for C_{2}H_{2}O_{2} (Ethanedial)

### B3LYP/3-21G

Frequency in cm^{-1}

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

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

1 | A_{g} |
2869 | 26 |
A_{g} |
2843 | |

2 | A_{g} |
1667 | -78 |
A_{g} |
1745 | |

3 | A_{g} |
1345 | 7 |
A_{g} |
1338 | |

4 | A_{g} |
979 | -86 |
A_{g} |
1065 | |

5 | A_{g} |
528 | -23 |
A_{g} |
551 | |

6 | A_{u} |
839 | 38 |
A_{u} |
801 | |

7 | A_{u} |
198 | 71 |
A_{u} |
127 | |

8 | B_{g} |
1076 | 28 |
B_{g} |
1048 | |

9 | B_{u} |
2868 | 33 |
B_{u} |
2835 | |

10 | B_{u} |
1660 | -72 |
B_{u} |
1732 | |

11 | B_{u} |
1306 | -6 |
B_{u} |
1312 | |

12 | B_{u} |
305 | -34 |
B_{u} |
339 |

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.