Vibrational Frequencies calculated at HSEh1PBE/cc-pVTZ
| 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' |
948 |
911 |
0.00 |
|
|
|
| 2 |
A2" |
277 |
266 |
28.32 |
|
|
|
| 3 |
E' |
1064 |
1022 |
85.87 |
|
|
|
| 3 |
E' |
1064 |
1022 |
85.89 |
|
|
|
| 4 |
E' |
359 |
345 |
25.77 |
|
|
|
| 4 |
E' |
359 |
345 |
25.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2035.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 1956.0 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.