Vibrational Frequencies calculated at MP2=FULL/6-311G*
| 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 |
3502 |
3317 |
16.53 |
|
|
|
| 2 |
A1 |
1468 |
1390 |
21.78 |
|
|
|
| 3 |
A1 |
622 |
589 |
7.77 |
|
|
|
| 4 |
E |
3610 |
3419 |
74.48 |
|
|
|
| 4 |
E |
3610 |
3419 |
74.48 |
|
|
|
| 5 |
E |
1718 |
1627 |
40.19 |
|
|
|
| 5 |
E |
1718 |
1627 |
40.19 |
|
|
|
| 6 |
E |
922 |
873 |
61.49 |
|
|
|
| 6 |
E |
922 |
873 |
61.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9045.5 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8567.0 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.