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 |
920 |
872 |
5.71 |
|
|
|
| 2 |
A |
801 |
759 |
0.35 |
|
|
|
| 3 |
A |
366 |
347 |
0.06 |
|
|
|
| 4 |
A |
141 |
134 |
0.27 |
|
|
|
| 5 |
B |
931 |
883 |
10.47 |
|
|
|
| 6 |
B |
466 |
442 |
2.97 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1812.2 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 1718.0 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.