Vibrational Frequencies calculated at TPSSh/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' |
1811 |
1747 |
316.14 |
|
|
|
2 |
A' |
873 |
843 |
127.99 |
|
|
|
3 |
A' |
615 |
594 |
182.47 |
|
|
|
4 |
A' |
396 |
382 |
59.51 |
|
|
|
5 |
A' |
227 |
219 |
0.03 |
|
|
|
6 |
A" |
173 |
167 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2047.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1975.8 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.