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 |
A' |
1815 |
1719 |
190.40 |
|
|
|
| 2 |
A' |
922 |
873 |
25.85 |
|
|
|
| 3 |
A' |
701 |
664 |
99.52 |
|
|
|
| 4 |
A' |
633 |
600 |
86.99 |
|
|
|
| 5 |
A' |
287 |
272 |
0.00 |
|
|
|
| 6 |
A" |
358 |
339 |
0.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2358.1 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2233.6 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.