Vibrational Frequencies calculated at MP2/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1129 |
1072 |
329.36 |
|
|
|
2 |
A' |
902 |
858 |
434.06 |
|
|
|
3 |
A' |
658 |
625 |
13.37 |
|
|
|
4 |
A' |
455 |
433 |
0.14 |
|
|
|
5 |
A' |
344 |
327 |
0.26 |
|
|
|
6 |
A' |
227 |
215 |
0.12 |
|
|
|
7 |
A" |
1197 |
1138 |
227.20 |
|
|
|
8 |
A" |
421 |
400 |
0.37 |
|
|
|
9 |
A" |
306 |
291 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2819.7 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 2679.2 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.