Vibrational Frequencies calculated at CCD/Def2TZVPP
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 |
3500 |
3500 |
8.21 |
|
|
|
2 |
A1 |
1367 |
1367 |
39.74 |
|
|
|
3 |
A1 |
633 |
633 |
6.39 |
|
|
|
4 |
E |
3605 |
3605 |
69.91 |
|
|
|
4 |
E |
3605 |
3605 |
69.91 |
|
|
|
5 |
E |
1687 |
1687 |
32.52 |
|
|
|
5 |
E |
1687 |
1687 |
32.52 |
|
|
|
6 |
E |
857 |
857 |
19.42 |
|
|
|
6 |
E |
857 |
857 |
19.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8898.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8898.9 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.