Vibrational Frequencies calculated at MP2/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1129 |
1065 |
168.72 |
0.97 |
0.72 |
0.84 |
2 |
A' |
819 |
772 |
259.54 |
3.97 |
0.62 |
0.77 |
3 |
A' |
514 |
485 |
3.27 |
7.65 |
0.01 |
0.02 |
4 |
A' |
346 |
326 |
0.02 |
3.61 |
0.65 |
0.79 |
5 |
A' |
310 |
292 |
0.11 |
5.55 |
0.27 |
0.42 |
6 |
A' |
228 |
215 |
0.12 |
3.41 |
0.61 |
0.76 |
7 |
A" |
887 |
836 |
242.29 |
1.41 |
0.75 |
0.86 |
8 |
A" |
400 |
377 |
0.22 |
3.07 |
0.75 |
0.86 |
9 |
A" |
214 |
202 |
0.01 |
2.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2423.4 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2285.3 cm
-1
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.