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

# Compare vibrational frequencies in CCCBDB for CH_{2}F_{2} (Methane, difluoro-)

### B3PW91/STO-3G

Frequency in cm^{-1}

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

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

1 | A_{1} |
2779 | -169 |
A_{1} |
2948 | |

2 | A_{1} |
1458 | -50 |
A_{1} |
1508 | |

3 | A_{1} |
1027 | -84 |
A_{1} |
1111 | intensity of bands 3, 7 and 9 together 333.8 |

4 | A_{1} |
437 | -92 |
A_{1} |
529 | |

5 | A_{2} |
1137 | -125 |
A_{2} |
1262 | |

6 | B_{1} |
2854 | -160 |
B_{1} |
3014 | |

7 | B_{1} |
1016 | -162 |
B_{1} |
1178 | intensity of bands 3, 7 and 9 together 333.8 |

8 | B_{2} |
1355 | -80 |
B_{2} |
1435 | |

9 | B_{2} |
1070 | -21 |
B_{2} |
1090 | intensity of bands 3, 7 and 9 together 333.8 |

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.