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 |
3064 |
2952 |
13.49 |
|
|
|
| 2 |
A1 |
1319 |
1271 |
3.17 |
|
|
|
| 3 |
A1 |
653 |
629 |
14.35 |
|
|
|
| 4 |
E |
3140 |
3025 |
8.74 |
|
|
|
| 4 |
E |
3140 |
3025 |
8.73 |
|
|
|
| 5 |
E |
1483 |
1428 |
13.37 |
|
|
|
| 5 |
E |
1483 |
1428 |
13.35 |
|
|
|
| 6 |
E |
662 |
638 |
2.54 |
|
|
|
| 6 |
E |
662 |
638 |
2.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7803.6 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 7517.2 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.