Vibrational Frequencies calculated at B2PLYP=FULL/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 |
3764 |
3764 |
60.78 |
|
|
|
| 2 |
A |
3529 |
3529 |
17.58 |
|
|
|
| 3 |
A |
1609 |
1609 |
45.66 |
|
|
|
| 4 |
A |
1575 |
1575 |
156.92 |
|
|
|
| 5 |
A |
1239 |
1239 |
110.40 |
|
|
|
| 6 |
A |
1106 |
1106 |
56.08 |
|
|
|
| 7 |
A |
727 |
727 |
5.67 |
|
|
|
| 8 |
A |
622 |
622 |
1.41 |
|
|
|
| 9 |
A |
138 |
138 |
252.51 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7154.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7154.3 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.