Vibrational Frequencies calculated at MP2=FULL/6-31+G**
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' |
1097 |
1030 |
293.84 |
|
|
|
2 |
A' |
907 |
852 |
387.80 |
|
|
|
3 |
A' |
637 |
598 |
11.56 |
|
|
|
4 |
A' |
450 |
423 |
0.74 |
|
|
|
5 |
A' |
343 |
322 |
0.03 |
|
|
|
6 |
A' |
226 |
212 |
0.22 |
|
|
|
7 |
A" |
1143 |
1073 |
208.49 |
|
|
|
8 |
A" |
414 |
389 |
0.08 |
|
|
|
9 |
A" |
301 |
283 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2758.6 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 2590.9 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.