Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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' |
3315 |
3131 |
8.78 |
|
|
|
| 2 |
A' |
1863 |
1759 |
63.59 |
|
|
|
| 3 |
A' |
1420 |
1341 |
130.42 |
|
|
|
| 4 |
A' |
1322 |
1249 |
163.30 |
|
|
|
| 5 |
A' |
1212 |
1145 |
107.42 |
|
|
|
| 6 |
A' |
960 |
906 |
47.68 |
|
|
|
| 7 |
A' |
634 |
599 |
3.34 |
|
|
|
| 8 |
A' |
494 |
466 |
1.87 |
|
|
|
| 9 |
A' |
226 |
213 |
4.01 |
|
|
|
| 10 |
A" |
781 |
738 |
27.28 |
|
|
|
| 11 |
A" |
598 |
565 |
1.39 |
|
|
|
| 12 |
A" |
317 |
300 |
3.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6570.5 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 6205.8 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.