Vibrational Frequencies calculated at CCD/3-21G
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 |
2105 |
2046 |
59.42 |
|
|
|
2 |
A |
686 |
667 |
0.88 |
|
|
|
3 |
A |
304 |
295 |
6.98 |
|
|
|
4 |
A |
246 |
239 |
0.18 |
|
|
|
5 |
B |
2104 |
2046 |
64.63 |
|
|
|
6 |
B |
684 |
665 |
7.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3063.9 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 2979.1 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.