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 |
860 |
814 |
70.67 |
|
|
|
| 2 |
A1 |
423 |
401 |
62.88 |
|
|
|
| 3 |
E |
1001 |
949 |
165.91 |
|
|
|
| 3 |
E |
1001 |
949 |
165.91 |
|
|
|
| 4 |
E |
302 |
286 |
10.88 |
|
|
|
| 4 |
E |
302 |
286 |
10.88 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1944.5 cm
-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 1841.9 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.