Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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' |
3185 |
3185 |
13.35 |
|
|
|
2 |
A' |
1525 |
1525 |
9.33 |
|
|
|
3 |
A' |
1209 |
1209 |
97.77 |
|
|
|
4 |
A' |
656 |
656 |
32.04 |
|
|
|
5 |
A" |
3339 |
3339 |
21.12 |
|
|
|
6 |
A" |
1199 |
1199 |
8.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5555.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5555.6 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.