Vibrational Frequencies calculated at CCD/6-31G**
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' |
801 |
751 |
355.16 |
|
|
|
2 |
A' |
755 |
708 |
37.66 |
|
|
|
3 |
A' |
416 |
390 |
10.49 |
|
|
|
4 |
A' |
338 |
317 |
14.42 |
|
|
|
5 |
A" |
762 |
715 |
137.29 |
|
|
|
6 |
A" |
261 |
245 |
0.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1666.6 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 1562.6 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.