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 |
A1 |
922 |
865 |
113.43 |
|
|
|
2 |
A1 |
623 |
584 |
2.74 |
|
|
|
3 |
A1 |
528 |
495 |
29.65 |
|
|
|
4 |
A1 |
210 |
197 |
0.55 |
|
|
|
5 |
A2 |
469 |
440 |
0.00 |
|
|
|
6 |
B1 |
913 |
856 |
160.53 |
|
|
|
7 |
B1 |
362 |
339 |
13.49 |
|
|
|
8 |
B2 |
853 |
800 |
575.25 |
|
|
|
9 |
B2 |
534 |
500 |
5.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2706.9 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2538.0 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.