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' |
1799 |
1799 |
232.14 |
|
|
|
2 |
A' |
1318 |
1318 |
268.86 |
|
|
|
3 |
A' |
795 |
795 |
210.11 |
|
|
|
4 |
A' |
739 |
739 |
1.73 |
|
|
|
5 |
A' |
544 |
544 |
89.95 |
|
|
|
6 |
A' |
389 |
389 |
3.29 |
|
|
|
7 |
A' |
213 |
213 |
0.02 |
|
|
|
8 |
A" |
716 |
716 |
11.87 |
|
|
|
9 |
A" |
124 |
124 |
0.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3318.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3318.3 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.