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' |
3781 |
3781 |
29.56 |
53.87 |
0.32 |
0.48 |
2 |
A' |
1395 |
1395 |
61.81 |
5.08 |
0.67 |
0.80 |
3 |
A' |
978 |
978 |
2.77 |
8.27 |
0.29 |
0.45 |
Unscaled Zero Point Vibrational Energy (zpe) 3076.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3076.9 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.