Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
3511 |
3329 |
0.80 |
|
|
|
| 2 |
A1 |
2298 |
2179 |
2052.80 |
|
|
|
| 3 |
A1 |
1118 |
1060 |
122.25 |
|
|
|
| 4 |
A1 |
188 |
178 |
33.22 |
|
|
|
| 5 |
E |
3657 |
3469 |
24.51 |
|
|
|
| 5 |
E |
3657 |
3469 |
24.51 |
|
|
|
| 6 |
E |
1667 |
1581 |
21.73 |
|
|
|
| 6 |
E |
1667 |
1581 |
21.73 |
|
|
|
| 7 |
E |
814 |
772 |
33.03 |
|
|
|
| 7 |
E |
814 |
772 |
33.03 |
|
|
|
| 8 |
E |
231 |
219 |
17.17 |
|
|
|
| 8 |
E |
231 |
219 |
17.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9926.0 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 9413.8 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.