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' |
1249 |
1162 |
167.41 |
|
|
|
2 |
A' |
715 |
666 |
136.00 |
|
|
|
3 |
A' |
519 |
483 |
6.66 |
|
|
|
4 |
A' |
486 |
452 |
37.03 |
|
|
|
5 |
A' |
320 |
298 |
8.66 |
|
|
|
6 |
A' |
219 |
204 |
3.77 |
|
|
|
7 |
A" |
742 |
690 |
641.13 |
|
|
|
8 |
A" |
506 |
471 |
3.37 |
|
|
|
9 |
A" |
414 |
385 |
0.66 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2583.9 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2404.3 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.