Vibrational Frequencies calculated at CCD/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' |
1261 |
1182 |
148.47 |
|
|
|
2 |
A' |
764 |
716 |
126.38 |
|
|
|
3 |
A' |
566 |
530 |
5.59 |
|
|
|
4 |
A' |
501 |
469 |
34.83 |
|
|
|
5 |
A' |
341 |
320 |
9.06 |
|
|
|
6 |
A' |
220 |
206 |
1.96 |
|
|
|
7 |
A" |
810 |
759 |
542.24 |
|
|
|
8 |
A" |
524 |
491 |
0.03 |
|
|
|
9 |
A" |
441 |
413 |
0.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2712.8 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2543.5 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.