Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-311G*
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' |
2055 |
2055 |
297.80 |
234.43 |
0.42 |
0.60 |
2 |
A' |
801 |
801 |
55.16 |
29.69 |
0.74 |
0.85 |
3 |
A' |
399 |
399 |
73.10 |
24.24 |
0.38 |
0.56 |
Unscaled Zero Point Vibrational Energy (zpe) 1627.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1627.1 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.