Vibrational Frequencies calculated at MP2=FULL/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 |
A1 |
2221 |
2110 |
64.83 |
258.15 |
0.02 |
0.03 |
2 |
A1 |
932 |
886 |
358.88 |
20.16 |
0.73 |
0.84 |
3 |
A1 |
467 |
444 |
46.80 |
24.01 |
0.32 |
0.49 |
4 |
E |
2252 |
2140 |
143.78 |
81.12 |
0.75 |
0.86 |
4 |
E |
2252 |
2140 |
143.78 |
81.12 |
0.75 |
0.86 |
5 |
E |
942 |
895 |
83.52 |
37.37 |
0.75 |
0.86 |
5 |
E |
942 |
895 |
83.52 |
37.37 |
0.75 |
0.86 |
6 |
E |
628 |
597 |
29.43 |
25.77 |
0.75 |
0.86 |
6 |
E |
628 |
597 |
29.43 |
25.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5632.0 cm
-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 5351.0 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.