## 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_{1} |
A_{1} |
1382 | 1106 | 275.3 | 1.249 | 15.995 | 15.995 | 0.000 | 1.000 | 0.30 | 1.47 | -1.18 | 0.202 | |||

2 | A_{1} |
A_{1} |
763 | 686 | 77.4 | 1.113 | 15.995 | 15.995 | 0.000 | 1.000 | 12.04 | 7.78 | 4.26 | 1.547 | |||

3 | B_{2} |
B_{2} |
1307 | 2244 | -937.0 | 0.582 | 15.995 | 15.995 | 0.000 | 1.000 | 786.18 | 1482.27 | -696.09 | 0.530 | |||

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.