## III.G.7. (XIII.B.3.) (XIII.D.5.) |

# Compare vibrational frequencies for two calculations for NNH (Dinitrogen monohydride)

### A =
HF/6-31G*

B =
MP2/6-31G*

scale factors=0.8985, 0.943
symmetry | frequency (cm^{-1}) |
reduced mass (amu) | IR Intensity (km mol^{-1}) |
||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|

mode number | A | B | A | B | diff. | ratio | A | B | diff. | ratio | A | B | diff. | ratio | |||

1 | A' | A' | 3081 | 2806 | 275.6 | 1.098 | 1.069 | 2.326 | -1.257 | 0.460 | 0.12 | 107.98 | -107.86 | 0.001 | |||

2 | A' | A' | 1844 | 2666 | -821.7 | 0.692 | 11.949 | 1.715 | 10.234 | 6.967 | 23.93 | 69.54 | -45.62 | 0.344 | |||

3 | A' | A' | 1135 | 1005 | 129.9 | 1.129 | 1.204 | 1.220 | -0.016 | 0.987 | 128.50 | 164.83 | -36.33 | 0.780 | |||

scaled by | 0.8985 | 0.943 |

See section **III.C.1** List or set vibrational scaling factors
to change the scale factors used here.

See section **III.C.2**
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.