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' |
1101 |
1101 |
121.01 |
1.48 |
0.72 |
0.84 |
2 |
A' |
766 |
766 |
255.35 |
3.37 |
0.75 |
0.86 |
3 |
A' |
470 |
470 |
4.08 |
11.59 |
0.02 |
0.04 |
4 |
A' |
323 |
323 |
0.11 |
4.91 |
0.61 |
0.76 |
5 |
A' |
296 |
296 |
0.19 |
6.39 |
0.29 |
0.45 |
6 |
A' |
216 |
216 |
0.01 |
3.76 |
0.65 |
0.79 |
7 |
A" |
748 |
748 |
255.74 |
4.06 |
0.75 |
0.86 |
8 |
A" |
363 |
363 |
0.09 |
4.76 |
0.75 |
0.86 |
9 |
A" |
205 |
205 |
0.02 |
3.52 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2244.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2244.2 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.