Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
2342 |
2342 |
40.74 |
157.66 |
0.04 |
0.07 |
| 2 |
A1 |
1113 |
1113 |
283.17 |
15.08 |
0.59 |
0.75 |
| 3 |
A1 |
951 |
951 |
8.25 |
7.21 |
0.51 |
0.68 |
| 4 |
E |
2342 |
2342 |
175.38 |
47.80 |
0.75 |
0.86 |
| 4 |
E |
2342 |
2342 |
175.37 |
47.81 |
0.75 |
0.86 |
| 5 |
E |
960 |
960 |
115.73 |
24.46 |
0.75 |
0.86 |
| 5 |
E |
960 |
960 |
115.72 |
24.47 |
0.75 |
0.86 |
| 6 |
E |
790 |
790 |
79.04 |
9.60 |
0.75 |
0.86 |
| 6 |
E |
789 |
789 |
79.04 |
9.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6294.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6294.0 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.