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

# Compare vibrational frequencies in CCCBDB for C_{6}H_{4} (Benzyne)

### HF/6-31G(2df,p)

Frequency in cm^{-1}

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

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

1 | A_{1} |
3053 | -41 |
A_{1} |
3094 | |

2 | A_{1} |
3019 | -52 |
A_{1} |
3071 | |

3 | A_{1} |
1998 | 138 |
A_{1} |
1860 | |

4 | A_{1} |
1440 | 25 |
A_{1} |
1415 | |

5 | A_{1} |
1252 | -19 |
A_{1} |
1271 | |

6 | A_{1} |
1115 | 60 |
A_{1} |
1055 | |

7 | A_{1} |
971 | -39 |
A_{1} |
1010 | |

8 | A_{1} |
963 | -19 |
A_{1} |
982 | |

9 | A_{1} |
604 | 4 |
A_{1} |
600 | |

10 | A_{2} |
986 |
A_{2} |
|||

11 | A_{2} |
878 |
A_{2} |
|||

12 | A_{2} |
574 |
A_{2} |
|||

13 | A_{2} |
407 |
A_{2} |
|||

14 | B_{1} |
941 | 103 |
B_{1} |
838 | |

15 | B_{1} |
761 | 24 |
B_{1} |
737 | |

16 | B_{1} |
389 | 1 |
B_{1} |
388 | |

17 | B_{2} |
3050 | -36 |
B_{2} |
3086 | |

18 | B_{2} |
3002 | -47 |
B_{2} |
3049 | |

19 | B_{2} |
1473 | 22 |
B_{2} |
1451 | |

20 | B_{2} |
1379 | -15 |
B_{2} |
1394 | |

21 | B_{2} |
1230 | -77 |
B_{2} |
1307 | |

22 | B_{2} |
1087 | -7 |
B_{2} |
1094 | |

23 | B_{2} |
807 | -42 |
B_{2} |
849 | |

24 | B_{2} |
235 | -237 |
B_{2} |
472 |

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.