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

# Compare vibrational frequencies for two calculations
for H_{2}S^{-} (Hydrogen sulfide anion)

### 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} |
1496 | 1640 | -143.7 | 0.912 | 1.025 | 1.033 | -0.008 | 0.992 | 254.01 | 292.64 | -38.63 | 0.868 | |||

2 | A_{1} |
A_{1} |
1247 | 1304 | -56.5 | 0.957 | 1.051 | 1.042 | 0.009 | 1.008 | 132.92 | 89.64 | 43.28 | 1.483 | |||

3 | B_{2} |
B_{2} |
4553i | 4966i | 412.6 | 0.917 | 1.033 | 1.033 | -0.000 | 1.000 | 16817.19 | 25333.39 | -8516.20 | 0.664 | |||

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.