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

# Compare vibrational frequencies for two calculations for ClOO (chloroperoxy radical)

### 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' | 1070 | 1630 | -560.1 | 0.656 | 16.075 | 18.094 | -2.019 | 0.888 | 24.23 | 139.55 | -115.32 | 0.174 | |||

2 | A' | A' | 642 | 1030 | -388.1 | 0.623 | 17.468 | 17.029 | 0.439 | 1.026 | 18.33 | 33.35 | -15.02 | 0.550 | |||

3 | A' | A' | 407 | 468 | -61.3 | 0.869 | 20.278 | 18.242 | 2.036 | 1.112 | 1.58 | 3.07 | -1.48 | 0.516 | |||

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.