Vibrational Frequencies calculated at wB97X-D/6-311G**
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 |
1101 |
1053 |
48.81 |
|
|
|
2 |
A1 |
706 |
675 |
15.73 |
|
|
|
3 |
E |
1278 |
1223 |
384.82 |
|
|
|
3 |
E |
1278 |
1223 |
385.27 |
|
|
|
4 |
E |
514 |
492 |
1.81 |
|
|
|
4 |
E |
514 |
492 |
1.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2695.9 cm
-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 2578.6 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.