Vibrational Frequencies calculated at B2PLYP=FULLultrafine/3-21G
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' |
967 |
967 |
5.67 |
|
|
|
2 |
A' |
432 |
432 |
50.97 |
|
|
|
3 |
A' |
367 |
367 |
0.77 |
|
|
|
4 |
A' |
274 |
274 |
17.36 |
|
|
|
5 |
A' |
179 |
179 |
4.34 |
|
|
|
6 |
A' |
58 |
58 |
1.72 |
|
|
|
7 |
A" |
648 |
648 |
150.09 |
|
|
|
8 |
A" |
310 |
310 |
1.69 |
|
|
|
9 |
A" |
168 |
168 |
0.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1701.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1701.5 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.