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 |
3881 |
3881 |
54.06 |
|
|
|
| 2 |
A |
3291 |
3291 |
18.88 |
|
|
|
| 3 |
A |
3144 |
3144 |
23.90 |
|
|
|
| 4 |
A |
1508 |
1508 |
8.27 |
|
|
|
| 5 |
A |
1383 |
1383 |
29.24 |
|
|
|
| 6 |
A |
1217 |
1217 |
93.48 |
|
|
|
| 7 |
A |
1075 |
1075 |
48.17 |
|
|
|
| 8 |
A |
645 |
645 |
78.27 |
|
|
|
| 9 |
A |
455 |
455 |
78.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8299.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8299.1 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.