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' |
3566 |
3566 |
56.56 |
135.86 |
0.29 |
0.46 |
2 |
A' |
1170 |
1170 |
54.41 |
13.46 |
0.62 |
0.77 |
3 |
A' |
752 |
752 |
30.23 |
20.21 |
0.34 |
0.50 |
Unscaled Zero Point Vibrational Energy (zpe) 2744.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2744.0 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.