Vibrational Frequencies calculated at CID/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' |
1691 |
1581 |
309.61 |
|
|
|
2 |
A' |
1294 |
1210 |
281.71 |
|
|
|
3 |
A' |
850 |
795 |
255.68 |
|
|
|
4 |
A' |
781 |
730 |
24.13 |
|
|
|
5 |
A' |
636 |
595 |
53.36 |
|
|
|
6 |
A' |
403 |
377 |
0.17 |
|
|
|
7 |
A' |
220 |
206 |
0.57 |
|
|
|
8 |
A" |
733 |
686 |
19.48 |
|
|
|
9 |
A" |
103 |
96 |
1.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3354.9 cm
-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 3137.5 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.