Vibrational Frequencies calculated at MP2/CEP-31G*
| 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' |
3873 |
3677 |
0.00 |
|
|
|
| 2 |
A' |
687 |
652 |
0.00 |
|
|
|
| 3 |
A' |
652 |
619 |
0.00 |
|
|
|
| 4 |
A" |
338 |
321 |
534.28 |
|
|
|
| 5 |
A" |
287 |
272 |
1.42 |
|
|
|
| 6 |
E' |
3873 |
3677 |
113.08 |
|
|
|
| 6 |
E' |
3873 |
3677 |
113.08 |
|
|
|
| 7 |
E' |
904 |
858 |
168.35 |
|
|
|
| 7 |
E' |
904 |
858 |
168.35 |
|
|
|
| 8 |
E' |
687 |
653 |
248.67 |
|
|
|
| 8 |
E' |
687 |
653 |
248.67 |
|
|
|
| 9 |
E' |
212 |
202 |
40.00 |
|
|
|
| 9 |
E' |
212 |
202 |
40.00 |
|
|
|
| 10 |
E" |
374 |
355 |
0.00 |
|
|
|
| 10 |
E" |
374 |
355 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8969.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8515.5 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.