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 |
A1 |
2215 |
2215 |
59.69 |
259.36 |
0.02 |
0.03 |
2 |
A1 |
918 |
918 |
308.60 |
18.67 |
0.73 |
0.84 |
3 |
A1 |
469 |
469 |
45.65 |
20.52 |
0.32 |
0.49 |
4 |
E |
2248 |
2248 |
137.11 |
84.39 |
0.75 |
0.86 |
4 |
E |
2248 |
2248 |
137.13 |
84.39 |
0.75 |
0.86 |
5 |
E |
928 |
928 |
70.59 |
35.04 |
0.75 |
0.86 |
5 |
E |
928 |
928 |
70.60 |
35.04 |
0.75 |
0.86 |
6 |
E |
623 |
623 |
25.91 |
23.81 |
0.75 |
0.86 |
6 |
E |
623 |
623 |
25.91 |
23.81 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5599.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5599.1 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.