Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A |
3739 |
3739 |
64.61 |
|
|
|
| 2 |
A |
3500 |
3500 |
12.07 |
|
|
|
| 3 |
A |
1604 |
1604 |
31.15 |
|
|
|
| 4 |
A |
1567 |
1567 |
188.43 |
|
|
|
| 5 |
A |
1232 |
1232 |
116.45 |
|
|
|
| 6 |
A |
1099 |
1099 |
69.01 |
|
|
|
| 7 |
A |
721 |
721 |
2.90 |
|
|
|
| 8 |
A |
633 |
633 |
0.81 |
|
|
|
| 9 |
A |
23 |
23 |
225.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7058.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7058.2 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.