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' |
1876 |
1876 |
501.47 |
8.39 |
0.25 |
0.41 |
2 |
A' |
601 |
601 |
103.19 |
3.18 |
0.41 |
0.58 |
3 |
A' |
327 |
327 |
72.45 |
15.97 |
0.36 |
0.53 |
Unscaled Zero Point Vibrational Energy (zpe) 1401.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1401.8 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.