Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
421 |
399 |
24.92 |
|
|
|
| 2 |
A1 |
203 |
192 |
3.59 |
|
|
|
| 3 |
E |
398 |
377 |
105.79 |
|
|
|
| 3 |
E |
398 |
377 |
105.79 |
|
|
|
| 4 |
E |
161 |
153 |
0.99 |
|
|
|
| 4 |
E |
161 |
153 |
0.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 870.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 824.5 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.