Vibrational Frequencies calculated at MP2=FULL/6-31G**
| 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' |
3899 |
3643 |
137.62 |
|
|
|
| 2 |
A' |
3271 |
3056 |
8.03 |
|
|
|
| 3 |
A' |
1834 |
1714 |
304.42 |
|
|
|
| 4 |
A' |
1417 |
1324 |
0.72 |
|
|
|
| 5 |
A' |
1024 |
957 |
174.04 |
|
|
|
| 6 |
A' |
950 |
887 |
13.23 |
|
|
|
| 7 |
A' |
642 |
600 |
86.69 |
|
|
|
| 8 |
A' |
357 |
334 |
18.89 |
|
|
|
| 9 |
A" |
3365 |
3144 |
0.02 |
|
|
|
| 10 |
A" |
812 |
759 |
50.53 |
|
|
|
| 11 |
A" |
633 |
592 |
91.36 |
|
|
|
| 12 |
A" |
324 |
303 |
0.78 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9263.9 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8656.2 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.