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 |
A1 |
3535 |
3339 |
6.03 |
|
|
|
| 2 |
A1 |
2273 |
2147 |
2222.76 |
|
|
|
| 3 |
A1 |
1158 |
1094 |
103.66 |
|
|
|
| 4 |
A1 |
196 |
185 |
37.88 |
|
|
|
| 5 |
E |
3684 |
3479 |
25.13 |
|
|
|
| 5 |
E |
3684 |
3479 |
25.13 |
|
|
|
| 6 |
E |
1689 |
1596 |
23.47 |
|
|
|
| 6 |
E |
1689 |
1596 |
23.47 |
|
|
|
| 7 |
E |
836 |
790 |
58.65 |
|
|
|
| 7 |
E |
836 |
790 |
58.65 |
|
|
|
| 8 |
E |
240 |
227 |
17.22 |
|
|
|
| 8 |
E |
240 |
227 |
17.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10030.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 9474.0 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.