Vibrational Frequencies calculated at B2PLYP=FULLultrafine/TZVP
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' |
1869 |
1869 |
581.95 |
11.58 |
0.26 |
0.41 |
2 |
A' |
601 |
601 |
106.15 |
3.27 |
0.43 |
0.60 |
3 |
A' |
328 |
328 |
71.23 |
17.81 |
0.39 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1398.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1398.8 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.