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

A =
HF/6-31G*

B =
MP2/6-31G*

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' | 1229 | 1219 | 10.2 | 1.008 | 1.662 | 1.700 | -0.038 | 0.978 | 1966.82 | 1329.79 | 637.04 | 1.479 | |||

2 | A' | A' | 1307 | 1291 | 16.0 | 1.012 | 1.238 | 1.380 | -0.141 | 0.898 | 31.83 | 117.73 | -85.90 | 0.270 | |||

3 | A' | A' | 1749 | 1674 | 75.4 | 1.045 | 2.431 | 1.959 | 0.472 | 1.241 | 287.63 | 391.70 | -104.07 | 0.734 | |||

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.