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 |
A1 |
1359 |
1359 |
181.91 |
|
|
|
2 |
A1 |
842 |
842 |
214.79 |
|
|
|
3 |
A1 |
588 |
588 |
39.25 |
|
|
|
4 |
B1 |
742 |
742 |
13.29 |
|
|
|
5 |
B2 |
1873 |
1873 |
361.06 |
|
|
|
6 |
B2 |
557 |
557 |
4.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2980.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2980.5 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.