## III.B.3.b. (XIII.C.2.) |

# Vibrational frequency scaling factors

Calculated vibrational frequencies ("theory" in table) are calculated at
**LSDA/aug-cc-pVTZ
**

Scale factor | How many | Source | |
---|---|---|---|

Molecules | Vibrations | ||

1.011 ± 0.037 | 8 | 8 | cccbdb |

Formula | Name | Mode | Symmetry | Frequency | Count | |||
---|---|---|---|---|---|---|---|---|

Theory | Experiment | ratio | molecules | vibrations | ||||

NH | Imidogen | 1 | Σ | 3209 | 3314 | 1.033 | 1 | 1 |

SO | Sulfur monoxide | 1 | Σ | 1144 | 1151 | 1.006 | 2 | 2 |

1 | Σ | 1142 | 1069 | 0.936 | 2 | 3 | ||

PH | phosphorus monohydride | 1 | Σ | 2299 | 2415 | 1.050 | 3 | 4 |

How do we calculate the scaling factor?

### Histogram of vibrational frequency ratios

#### Ratios greater than 1.35 are in the 1.35 bin. Ratios less than 0.7 are in the 0.7 bin.

20 | |||||||||||||||||||||||||||||||||||||||||||

15 | |||||||||||||||||||||||||||||||||||||||||||

10 | |||||||||||||||||||||||||||||||||||||||||||

5 | |||||||||||||||||||||||||||||||||||||||||||

0 | |||||||||||||||||||||||||||||||||||||||||||

0.70 | 0.75 | 0.80 | 0.85 | 0.90 | 0.95 | 1.00 | 1.05 | 1.10 | 1.15 | 1.20 | 1.25 | 1.30 | 1.35 | ||||||||||||||||||||||||||||||

Ratio of experimental frequency to calculated frequency |