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' |
3843 |
3645 |
123.33 |
|
|
|
| 2 |
A' |
3200 |
3035 |
4.15 |
|
|
|
| 3 |
A' |
1828 |
1734 |
354.14 |
|
|
|
| 4 |
A' |
1393 |
1321 |
2.05 |
|
|
|
| 5 |
A' |
1029 |
976 |
191.70 |
|
|
|
| 6 |
A' |
951 |
902 |
6.88 |
|
|
|
| 7 |
A' |
670 |
636 |
101.75 |
|
|
|
| 8 |
A' |
360 |
341 |
17.82 |
|
|
|
| 9 |
A" |
3277 |
3109 |
0.13 |
|
|
|
| 10 |
A" |
800 |
759 |
59.82 |
|
|
|
| 11 |
A" |
613 |
581 |
90.63 |
|
|
|
| 12 |
A" |
325 |
308 |
0.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9143.8 cm
-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8672.9 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.