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 |
A' |
3138 |
3023 |
42.17 |
|
|
|
| 2 |
A' |
1866 |
1798 |
182.38 |
|
|
|
| 3 |
A' |
1440 |
1387 |
2.41 |
|
|
|
| 4 |
A' |
1130 |
1088 |
166.34 |
|
|
|
| 5 |
A' |
666 |
641 |
19.61 |
|
|
|
| 6 |
A" |
1078 |
1038 |
0.11 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4658.9 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 4487.9 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.