Vibrational Frequencies calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
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 |
2209 |
2125 |
8.44 |
297.07 |
0.06 |
0.11 |
2 |
A1 |
766 |
737 |
63.86 |
17.72 |
0.22 |
0.36 |
3 |
E |
2249 |
2164 |
116.78 |
75.39 |
0.75 |
0.86 |
3 |
E |
2248 |
2164 |
116.79 |
75.44 |
0.75 |
0.86 |
4 |
E |
938 |
903 |
62.52 |
7.22 |
0.75 |
0.86 |
4 |
E |
938 |
903 |
62.52 |
7.22 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4674.0 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 4497.8 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.