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

# Compare vibrational frequencies for two calculations
for AsO_{2} (Aresenic dioxide)

### A =
HF/6-31G*

B =
MP2/6-31G*

scale factors=0.8985, 0.943
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 | 16.931 | -0.054 | 0.997 | 0.45 | 10.51 | -10.06 | 0.043 | |||

2 | A_{1} |
A_{1} |
260 | 284 | -24.4 | 0.914 | 19.579 | 19.507 | 0.072 | 1.004 | 17.05 | 34.26 | -17.21 | 0.498 | |||

3 | B_{2} |
B_{2} |
1179 | 6176 | -4996.7 | 0.191 | 19.901 | 20.218 | -0.317 | 0.984 | 1064.19 | 1454910.00 | -1453846.00 | 0.001 | |||

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.