Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G(2df,p)
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' |
4047 |
4047 |
146.32 |
76.28 |
0.27 |
0.42 |
2 |
A' |
1299 |
1299 |
87.13 |
8.67 |
0.21 |
0.34 |
3 |
A' |
338 |
338 |
175.01 |
7.01 |
0.63 |
0.77 |
Unscaled Zero Point Vibrational Energy (zpe) 2841.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2841.9 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.