Vibrational Frequencies calculated at MP2=FULL/3-21G
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 |
762 |
728 |
4.69 |
|
|
|
2 |
A |
584 |
558 |
11.36 |
|
|
|
3 |
A |
275 |
263 |
0.25 |
|
|
|
4 |
A |
100 |
96 |
0.08 |
|
|
|
5 |
B |
595 |
568 |
27.71 |
|
|
|
6 |
B |
374 |
357 |
2.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1345.4 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1284.6 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.