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 |
A1 |
790 |
735 |
61.35 |
|
|
|
| 2 |
A1 |
598 |
557 |
0.28 |
|
|
|
| 3 |
A1 |
378 |
352 |
34.12 |
|
|
|
| 4 |
A1 |
193 |
179 |
2.96 |
|
|
|
| 5 |
A2 |
368 |
342 |
0.00 |
|
|
|
| 6 |
B1 |
778 |
724 |
106.60 |
|
|
|
| 7 |
B1 |
240 |
223 |
16.12 |
|
|
|
| 8 |
B2 |
637 |
593 |
409.02 |
|
|
|
| 9 |
B2 |
415 |
386 |
15.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2197.6 cm
-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2044.8 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.