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 |
718 |
718 |
26.56 |
|
|
|
2 |
A |
490 |
490 |
36.61 |
|
|
|
3 |
A |
270 |
270 |
8.78 |
|
|
|
4 |
A |
111 |
111 |
0.53 |
|
|
|
5 |
B |
548 |
548 |
64.12 |
|
|
|
6 |
B |
371 |
371 |
20.86 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1253.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1253.8 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.