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 |
A' |
3292 |
3101 |
1.54 |
91.54 |
0.26 |
0.41 |
2 |
A' |
658 |
620 |
15.41 |
4.33 |
0.55 |
0.71 |
3 |
A' |
519 |
489 |
15.46 |
8.59 |
0.04 |
0.08 |
4 |
A' |
195 |
184 |
0.03 |
3.14 |
0.48 |
0.65 |
5 |
A" |
1234 |
1163 |
59.55 |
3.19 |
0.75 |
0.86 |
6 |
A" |
779 |
734 |
123.50 |
1.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3338.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 3145.3 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.