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

# Compare vibrational frequencies in CCCBDB for H_{2}CN (H2CN)

### HF/CEP-31G

Frequency in cm^{-1}

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

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

1 | A_{1} |
2942 | 122 |
A_{1} |
2820 | |

2 | A_{1} |
1429 | -297 |
A_{1} |
1725 | |

3 | A_{1} |
1178 | -159 |
A_{1} |
1337 | |

4 | B_{1} |
866 | -88 |
B_{1} |
954 | |

5 | B_{2} |
3039 | -65 |
B_{2} |
3103 | |

6 | B_{2} |
965 | 53 |
B_{2} |
913 |

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.