Vibrational Frequencies calculated at MP2=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 |
1925 |
1808 |
541.28 |
|
|
|
| 2 |
A1 |
714 |
671 |
121.02 |
|
|
|
| 3 |
A1 |
515 |
484 |
1.59 |
|
|
|
| 4 |
E |
833 |
782 |
300.04 |
|
|
|
| 4 |
E |
833 |
782 |
300.04 |
|
|
|
| 5 |
E |
489 |
459 |
64.57 |
|
|
|
| 5 |
E |
489 |
459 |
64.57 |
|
|
|
| 6 |
E |
380 |
357 |
0.65 |
|
|
|
| 6 |
E |
380 |
357 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3278.5 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3079.2 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.