Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31+G**
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 |
850 |
850 |
116.83 |
14.74 |
0.00 |
0.01 |
2 |
A1 |
544 |
544 |
3.33 |
14.90 |
0.44 |
0.62 |
3 |
A1 |
483 |
483 |
23.82 |
2.51 |
0.16 |
0.27 |
4 |
A1 |
200 |
200 |
1.15 |
0.52 |
0.69 |
0.82 |
5 |
A2 |
424 |
424 |
0.00 |
1.32 |
0.75 |
0.86 |
6 |
B1 |
832 |
832 |
187.40 |
5.42 |
0.75 |
0.86 |
7 |
B1 |
317 |
317 |
12.79 |
0.13 |
0.75 |
0.86 |
8 |
B2 |
729 |
729 |
663.75 |
1.05 |
0.75 |
0.86 |
9 |
B2 |
485 |
485 |
0.16 |
0.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2432.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2432.2 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.