Vibrational Frequencies calculated at CCD/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 |
2409 |
2282 |
64.39 |
|
|
|
| 2 |
A1 |
874 |
828 |
74.47 |
|
|
|
| 3 |
A1 |
433 |
410 |
69.16 |
|
|
|
| 4 |
E |
1036 |
981 |
238.02 |
|
|
|
| 4 |
E |
1036 |
981 |
238.02 |
|
|
|
| 5 |
E |
861 |
816 |
28.39 |
|
|
|
| 5 |
E |
861 |
816 |
28.39 |
|
|
|
| 6 |
E |
314 |
297 |
11.61 |
|
|
|
| 6 |
E |
314 |
297 |
11.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4068.6 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 3853.8 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.