Vibrational Frequencies calculated at HF/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' |
1223 |
1153 |
175.41 |
|
|
|
2 |
A' |
902 |
850 |
140.71 |
|
|
|
3 |
A' |
627 |
590 |
5.86 |
|
|
|
4 |
A' |
576 |
543 |
45.67 |
|
|
|
5 |
A' |
399 |
376 |
14.88 |
|
|
|
6 |
A' |
262 |
247 |
2.24 |
|
|
|
7 |
A" |
823 |
775 |
765.88 |
|
|
|
8 |
A" |
591 |
556 |
3.40 |
|
|
|
9 |
A" |
513 |
483 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2957.3 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 2786.4 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.