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 |
A' |
1541 |
1462 |
7.91 |
20.66 |
0.63 |
0.77 |
2 |
A' |
151 |
143 |
1.50 |
17.32 |
0.47 |
0.64 |
3 |
A' |
66 |
62 |
1.09 |
3.59 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 878.9 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 833.8 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.