Vibrational Frequencies calculated at MP2/6-31G**
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 |
1842 |
1725 |
269.29 |
|
|
|
2 |
A1 |
590 |
553 |
22.65 |
|
|
|
3 |
A1 |
319 |
299 |
0.00 |
|
|
|
4 |
B1 |
595 |
558 |
8.25 |
|
|
|
5 |
B2 |
888 |
831 |
519.62 |
|
|
|
6 |
B2 |
455 |
426 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2344.5 cm
-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 2195.6 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.