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' |
2508 |
2508 |
10.77 |
|
|
|
2 |
A' |
2163 |
2163 |
1.83 |
|
|
|
3 |
A' |
961 |
961 |
18.83 |
|
|
|
4 |
A' |
630 |
630 |
1.29 |
|
|
|
5 |
A' |
318 |
318 |
4.14 |
|
|
|
6 |
A" |
355 |
355 |
0.94 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3466.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3466.5 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.