Vibrational Frequencies calculated at B2PLYP=FULL/6-311+G(3df,2p)
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
826 |
826 |
133.38 |
4.34 |
0.64 |
0.78 |
2 |
A1 |
331 |
331 |
17.37 |
0.89 |
0.15 |
0.26 |
3 |
B2 |
841 |
841 |
178.77 |
6.32 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 998.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 998.3 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.