Vibrational Frequencies calculated at HSEh1PBE/6-31G**
| 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' |
942 |
899 |
0.00 |
|
|
|
| 2 |
A2" |
279 |
266 |
26.35 |
|
|
|
| 3 |
E' |
1066 |
1017 |
74.77 |
|
|
|
| 3 |
E' |
1066 |
1017 |
74.78 |
|
|
|
| 4 |
E' |
352 |
336 |
26.02 |
|
|
|
| 4 |
E' |
352 |
336 |
26.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2027.9 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1935.2 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.