Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1567 |
1567 |
0.00 |
47.78 |
0.28 |
0.44 |
2 |
Ag |
269 |
269 |
0.00 |
11.21 |
0.17 |
0.30 |
3 |
Ag |
149 |
149 |
0.00 |
3.05 |
0.66 |
0.79 |
4 |
Au |
55 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
637 |
637 |
30.14 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
193 |
193 |
0.23 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
475 |
475 |
0.00 |
0.59 |
0.75 |
0.86 |
8 |
B2u |
762 |
762 |
123.25 |
0.00 |
0.49 |
0.66 |
9 |
B2u |
120 |
120 |
0.16 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
887 |
887 |
0.00 |
1.69 |
0.75 |
0.86 |
11 |
B3g |
213 |
213 |
0.00 |
3.11 |
0.75 |
0.86 |
12 |
B3u |
251 |
251 |
3.01 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2789.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2789.5 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.