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

# Compare vibrational frequencies for two calculations
for NCl^{-} (nitrogen monochloride anion)

### 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 | Σ | Σ | 337 | 548 | -210.7 | 0.615 | 16.900 | 16.900 | 0.000 | 1.000 | 104.50 | 27.63 | 76.87 | 3.782 | |||

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.