Vibrational Frequencies calculated at MP2=FULL/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 |
A |
2807 |
2622 |
7.38 |
|
|
|
| 2 |
A |
949 |
886 |
1.94 |
|
|
|
| 3 |
A |
539 |
503 |
0.03 |
|
|
|
| 4 |
A |
453 |
424 |
18.64 |
|
|
|
| 5 |
B |
2809 |
2624 |
9.91 |
|
|
|
| 6 |
B |
945 |
883 |
15.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4250.3 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3971.5 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.