Vibrational Frequencies calculated at MP3=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 |
A1 |
1230 |
1146 |
204.32 |
|
|
|
2 |
A1 |
574 |
534 |
122.71 |
|
|
|
3 |
A1 |
403 |
375 |
0.14 |
|
|
|
4 |
A1 |
210 |
196 |
0.02 |
|
|
|
5 |
A2 |
276 |
257 |
0.00 |
|
|
|
6 |
B1 |
608 |
566 |
324.22 |
|
|
|
7 |
B1 |
387 |
361 |
0.61 |
|
|
|
8 |
B2 |
1469 |
1368 |
251.06 |
|
|
|
9 |
B2 |
361 |
336 |
9.13 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2758.5 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2569.8 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.