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' |
869 |
869 |
3.63 |
86.08 |
0.36 |
0.53 |
2 |
A' |
559 |
559 |
7.00 |
6.10 |
0.50 |
0.67 |
3 |
A' |
259 |
259 |
14.64 |
10.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 843.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 843.1 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.