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' |
1099 |
1099 |
111.73 |
1.96 |
0.66 |
0.79 |
2 |
A' |
743 |
743 |
231.33 |
4.45 |
0.75 |
0.86 |
3 |
A' |
440 |
440 |
2.44 |
9.95 |
0.03 |
0.06 |
4 |
A' |
324 |
324 |
0.03 |
3.65 |
0.66 |
0.79 |
5 |
A' |
264 |
264 |
0.04 |
7.09 |
0.25 |
0.39 |
6 |
A' |
162 |
162 |
0.03 |
2.98 |
0.65 |
0.79 |
7 |
A" |
758 |
758 |
223.61 |
3.67 |
0.75 |
0.86 |
8 |
A" |
293 |
293 |
0.30 |
3.23 |
0.75 |
0.86 |
9 |
A" |
195 |
195 |
0.01 |
3.11 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2139.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2139.3 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.