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 |
797 |
743 |
62.19 |
|
|
|
| 2 |
A1 |
606 |
565 |
0.29 |
|
|
|
| 3 |
A1 |
379 |
353 |
34.06 |
|
|
|
| 4 |
A1 |
195 |
182 |
2.86 |
|
|
|
| 5 |
A2 |
370 |
345 |
0.00 |
|
|
|
| 6 |
B1 |
786 |
732 |
107.03 |
|
|
|
| 7 |
B1 |
242 |
225 |
16.04 |
|
|
|
| 8 |
B2 |
644 |
600 |
412.39 |
|
|
|
| 9 |
B2 |
417 |
389 |
15.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2218.3 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2066.6 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.