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' |
778 |
725 |
0.00 |
|
|
|
| 2 |
A1' |
691 |
644 |
0.00 |
|
|
|
| 3 |
A2" |
815 |
759 |
195.81 |
|
|
|
| 4 |
A2" |
420 |
391 |
69.21 |
|
|
|
| 5 |
E' |
884 |
824 |
134.13 |
|
|
|
| 5 |
E' |
884 |
824 |
134.13 |
|
|
|
| 6 |
E' |
366 |
341 |
56.65 |
|
|
|
| 6 |
E' |
366 |
341 |
56.65 |
|
|
|
| 7 |
E' |
153 |
142 |
0.01 |
|
|
|
| 7 |
E' |
153 |
142 |
0.01 |
|
|
|
| 8 |
E" |
390 |
364 |
0.00 |
|
|
|
| 8 |
E" |
390 |
364 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3144.9 cm
-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2929.8 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.