Vibrational Frequencies calculated at wB97X-D/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 |
A' |
1815 |
1722 |
253.75 |
|
|
|
| 2 |
A' |
903 |
857 |
1.18 |
|
|
|
| 3 |
A' |
734 |
696 |
101.87 |
|
|
|
| 4 |
A' |
573 |
543 |
32.61 |
|
|
|
| 5 |
A' |
267 |
253 |
0.09 |
|
|
|
| 6 |
A" |
407 |
386 |
1.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2349.7 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2228.7 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.