## 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} |
869 | 937 | -67.6 | 0.928 | 16.878 | 16.932 | -0.054 | 0.997 | 0.45 | 10.51 | -10.06 | 0.043 | |||

2 | A_{1} |
A_{1} |
260 | 284 | -24.5 | 0.914 | 19.579 | 19.506 | 0.073 | 1.004 | 17.05 | 34.26 | -17.21 | 0.498 | |||

3 | B_{2} |
B_{2} |
1179 | 6094 | -4914.4 | 0.194 | 19.901 | 20.217 | -0.316 | 0.984 | 1064.19 | 0.00 | 1064.19 | ||||

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.