## 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} |
2251 | 2471 | -220.6 | 0.911 | 12.390 | 12.596 | -0.206 | 0.984 | 0.00 | 0.00 | 0.00 | ||||

2 | Σ_{g} |
Σ_{g} |
871 | 971 | -99.8 | 0.897 | 13.507 | 13.270 | 0.237 | 1.018 | 0.00 | 0.00 | 0.00 | ||||

3 | Σ_{u} |
Σ_{u} |
2118 | 1862 | 256.3 | 1.138 | 12.848 | 12.848 | 0.000 | 1.000 | 1851.33 | 10825.77 | -8974.45 | 0.171 | |||

4 | Π_{g} |
Π_{g} |
513 | 605 | -92.2 | 0.848 | 12.177 | 12.175 | 0.001 | 1.000 | 0.00 | 0.00 | 0.00 | ||||

5 | Π_{g} |
Π_{g} |
446 | 480 | -34.4 | 0.928 | 12.177 | 12.175 | 0.001 | 1.000 | 0.00 | 0.00 | 0.00 | ||||

6 | Π_{u} |
Π_{u} |
218 | 250 | -31.8 | 0.873 | 12.848 | 12.848 | 0.000 | 1.000 | 15.83 | 14.89 | 0.94 | 1.063 | |||

7 | Π_{u} |
Π_{u} |
213 | 166 | 47.0 | 1.283 | 12.848 | 12.848 | 0.000 | 1.000 | 36.00 | 19.06 | 16.94 | 1.889 | |||

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.