Vibrational Frequencies calculated at MP2/SDD
| 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 |
3454 |
3334 |
5.56 |
|
|
|
| 2 |
A1 |
1341 |
1294 |
2359.28 |
|
|
|
| 3 |
A1 |
1180 |
1139 |
494.10 |
|
|
|
| 4 |
A1 |
215 |
207 |
151.46 |
|
|
|
| 5 |
E |
3633 |
3507 |
20.87 |
|
|
|
| 5 |
E |
3633 |
3507 |
20.87 |
|
|
|
| 6 |
E |
1718 |
1659 |
45.81 |
|
|
|
| 6 |
E |
1718 |
1659 |
45.81 |
|
|
|
| 7 |
E |
1065 |
1028 |
123.28 |
|
|
|
| 7 |
E |
1065 |
1028 |
123.28 |
|
|
|
| 8 |
E |
327 |
316 |
10.26 |
|
|
|
| 8 |
E |
327 |
316 |
10.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9837.1 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 9495.8 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.