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

# Compare vibrational frequencies in CCCBDB for C_{3}H_{2}N_{2} (Malononitrile)

### MP2/CEP-31G

Frequency in cm^{-1}

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

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

1 | A_{1} |
2979 | 44 |
A_{1} |
2935 | |

2 | A_{1} |
1951 | -324 |
A_{1} |
2275 | |

3 | A_{1} |
1455 | 60 |
A_{1} |
1395 | |

4 | A_{1} |
835 | -55 |
A_{1} |
890 | |

5 | A_{1} |
523 | -59 |
A_{1} |
582 | |

6 | A_{1} |
131 | -36 |
A_{1} |
167 | |

7 | A_{2} |
1226 | 6 |
A_{2} |
1220 | |

8 | A_{2} |
310 | -57 |
A_{2} |
367 | |

9 | B_{1} |
3052 | 84 |
B_{1} |
2968 | |

10 | B_{1} |
941 | 8 |
B_{1} |
933 | |

11 | B_{1} |
291 | -46 |
B_{1} |
337 | |

12 | B_{2} |
1960 | -315 |
B_{2} |
2275 | |

13 | B_{2} |
1332 | 14 |
B_{2} |
1318 | |

14 | B_{2} |
923 | -59 |
B_{2} |
982 | |

15 | B_{2} |
320 | -46 |
B_{2} |
366 |

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.