Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G**
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' |
1129 |
1129 |
166.29 |
1.85 |
0.57 |
0.72 |
2 |
A' |
809 |
809 |
237.61 |
3.65 |
0.66 |
0.79 |
3 |
A' |
464 |
464 |
1.64 |
8.14 |
0.03 |
0.06 |
4 |
A' |
340 |
340 |
0.07 |
3.26 |
0.50 |
0.67 |
5 |
A' |
269 |
269 |
0.18 |
7.40 |
0.20 |
0.33 |
6 |
A' |
167 |
167 |
0.03 |
2.79 |
0.62 |
0.77 |
7 |
A" |
745 |
745 |
242.19 |
4.29 |
0.75 |
0.86 |
8 |
A" |
306 |
306 |
0.16 |
3.08 |
0.75 |
0.86 |
9 |
A" |
200 |
200 |
0.04 |
2.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2214.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2214.6 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.