Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
2696 |
2696 |
37.62 |
|
|
|
2 |
A1 |
2179 |
2179 |
85.04 |
|
|
|
3 |
A1 |
1376 |
1376 |
50.32 |
|
|
|
4 |
A1 |
1006 |
1006 |
1.97 |
|
|
|
5 |
A2 |
779 |
779 |
0.00 |
|
|
|
6 |
B1 |
2817 |
2817 |
71.63 |
|
|
|
7 |
B1 |
1073 |
1073 |
0.38 |
|
|
|
8 |
B2 |
2052 |
2052 |
4.38 |
|
|
|
9 |
B2 |
766 |
766 |
0.10 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7372.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7372.2 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.