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 |
1863 |
1798 |
283.80 |
|
|
|
2 |
A1 |
442 |
426 |
5.17 |
|
|
|
3 |
A1 |
185 |
179 |
0.23 |
|
|
|
4 |
B1 |
532 |
513 |
1.67 |
|
|
|
5 |
B2 |
763 |
736 |
437.97 |
|
|
|
6 |
B2 |
351 |
339 |
1.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2067.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1994.9 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.