Vibrational Frequencies calculated at wB97X-D/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 |
3094 |
2932 |
38.30 |
|
|
|
2 |
A |
3061 |
2901 |
27.81 |
|
|
|
3 |
A |
2993 |
2837 |
0.79 |
|
|
|
4 |
A |
1588 |
1505 |
6.19 |
|
|
|
5 |
A |
1490 |
1412 |
18.12 |
|
|
|
6 |
A |
1456 |
1380 |
15.77 |
|
|
|
7 |
A |
1046 |
991 |
1.05 |
|
|
|
8 |
A |
950 |
900 |
4.83 |
|
|
|
9 |
A |
903 |
856 |
57.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8289.9 cm
-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 7857.2 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.