Vibrational Frequencies calculated at MP2=FULL/STO-3G
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 |
757 |
673 |
2.81 |
|
|
|
2 |
A1 |
411 |
366 |
27.96 |
|
|
|
3 |
B1 |
424 |
377 |
0.00 |
|
|
|
4 |
B2 |
640 |
569 |
0.00 |
|
|
|
5 |
B2 |
133 |
118 |
0.00 |
|
|
|
6 |
E |
888 |
789 |
62.72 |
|
|
|
7 |
E |
888 |
789 |
62.72 |
|
|
|
8 |
E |
412 |
366 |
15.26 |
|
|
|
9 |
E |
412 |
366 |
15.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2482.1 cm
-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 2206.3 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.