Vibrational Frequencies calculated at B2PLYP=FULL/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 |
2403 |
2279 |
18.62 |
180.09 |
0.10 |
0.17 |
2 |
A |
783 |
742 |
0.00 |
33.69 |
0.52 |
0.68 |
3 |
A |
387 |
367 |
6.22 |
15.76 |
0.75 |
0.86 |
4 |
A |
307 |
291 |
0.00 |
9.94 |
0.26 |
0.41 |
5 |
B |
2405 |
2281 |
24.98 |
142.99 |
0.75 |
0.86 |
6 |
B |
788 |
747 |
12.68 |
14.23 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3535.8 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 3353.4 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.