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' |
3778 |
3778 |
99.10 |
80.33 |
0.26 |
0.41 |
2 |
A' |
1204 |
1204 |
46.36 |
6.96 |
0.48 |
0.65 |
3 |
A' |
854 |
854 |
51.39 |
16.91 |
0.28 |
0.43 |
Unscaled Zero Point Vibrational Energy (zpe) 2918.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2918.0 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.