Vibrational Frequencies calculated at HSEh1PBE/3-21G
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 |
1312 |
1264 |
118.58 |
|
|
|
2 |
A1 |
810 |
781 |
19.01 |
|
|
|
3 |
A1 |
407 |
392 |
41.07 |
|
|
|
4 |
E |
997 |
961 |
135.80 |
|
|
|
4 |
E |
997 |
961 |
135.80 |
|
|
|
5 |
E |
383 |
369 |
48.37 |
|
|
|
5 |
E |
383 |
369 |
48.37 |
|
|
|
6 |
E |
278 |
268 |
0.06 |
|
|
|
6 |
E |
278 |
268 |
0.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2923.6 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 2816.3 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.