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' |
4046 |
4046 |
136.71 |
96.90 |
0.26 |
0.41 |
2 |
A' |
1297 |
1297 |
93.83 |
5.97 |
0.67 |
0.81 |
3 |
A' |
295 |
295 |
222.06 |
10.45 |
0.60 |
0.75 |
Unscaled Zero Point Vibrational Energy (zpe) 2818.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2818.9 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.