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

# Compare vibrational frequencies for two calculations
for NO_{2} (Nitrogen 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} |
1449 | 1302 | 147.0 | 1.113 | 15.351 | 15.293 | 0.058 | 1.004 | 4.19 | 0.23 | 3.97 | 18.635 | |||

2 | A_{1} |
A_{1} |
748 | 709 | 38.8 | 1.055 | 15.132 | 15.189 | -0.057 | 0.996 | 14.76 | 7.10 | 7.66 | 2.079 | |||

3 | B_{2} |
B_{2} |
1689 | 2141 | -452.2 | 0.789 | 14.617 | 14.624 | -0.007 | 0.999 | 757.00 | 1964.08 | -1207.08 | 0.385 | |||

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.