## 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 | Σ_{g} |
Σ_{g} |
1169 | 1179 | -10.2 | 0.991 | 12.000 | 12.000 | 0.000 | 1.000 | 0.00 | 0.00 | 0.00 | ||||

2 | Σ_{u} |
Σ_{u} |
2243 | 2743 | -500.7 | 0.817 | 12.000 | 12.000 | 0.000 | 1.000 | 3932.18 | 9050.54 | -5118.36 | 0.434 | |||

3 | Π_{u} |
Π_{u} |
130i | 274 | -404.3 | -0.476 | 12.000 | 12.000 | 0.000 | 1.000 | 17.74 | 1.28 | 16.46 | 13.874 | |||

4 | Π_{u} |
Π_{u} |
130i | 274 | -404.3 | -0.476 | 12.000 | 12.000 | 0.000 | 1.000 | 17.74 | 1.28 | 16.46 | 13.874 | |||

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.