Vibrational Frequencies calculated at MP3/6-31+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' |
1123 |
1045 |
161.88 |
|
|
|
2 |
A' |
863 |
803 |
194.51 |
|
|
|
3 |
A' |
475 |
442 |
1.51 |
|
|
|
4 |
A' |
349 |
325 |
0.17 |
|
|
|
5 |
A' |
277 |
258 |
0.20 |
|
|
|
6 |
A' |
172 |
160 |
0.04 |
|
|
|
7 |
A" |
780 |
726 |
195.44 |
|
|
|
8 |
A" |
313 |
291 |
0.15 |
|
|
|
9 |
A" |
208 |
194 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2280.0 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2121.6 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.