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 |
A1' |
756 |
730 |
0.00 |
|
|
|
| 2 |
A1' |
685 |
661 |
0.00 |
|
|
|
| 3 |
A2" |
837 |
808 |
141.01 |
|
|
|
| 4 |
A2" |
401 |
387 |
47.37 |
|
|
|
| 5 |
E' |
845 |
816 |
105.48 |
|
|
|
| 5 |
E' |
845 |
816 |
105.54 |
|
|
|
| 6 |
E' |
370 |
358 |
37.52 |
|
|
|
| 6 |
E' |
370 |
357 |
37.50 |
|
|
|
| 7 |
E' |
109 |
106 |
0.77 |
|
|
|
| 7 |
E' |
109 |
106 |
0.77 |
|
|
|
| 8 |
E" |
392 |
378 |
0.00 |
|
|
|
| 8 |
E" |
392 |
378 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3056.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 2949.2 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.