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 |
875 |
843 |
65.67 |
|
|
|
2 |
A1 |
413 |
398 |
35.10 |
|
|
|
3 |
E |
894 |
861 |
91.48 |
|
|
|
3 |
E |
894 |
861 |
91.46 |
|
|
|
4 |
E |
296 |
285 |
5.92 |
|
|
|
4 |
E |
296 |
285 |
5.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1833.1 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1765.8 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.