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 |
435 |
410 |
25.94 |
|
|
|
2 |
A1 |
211 |
199 |
3.75 |
|
|
|
3 |
E |
412 |
389 |
99.38 |
|
|
|
3 |
E |
412 |
389 |
99.38 |
|
|
|
4 |
E |
171 |
161 |
1.03 |
|
|
|
4 |
E |
171 |
161 |
1.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 906.3 cm
-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 854.6 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.