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 |
2403 |
2403 |
59.89 |
94.50 |
0.10 |
0.18 |
2 |
A1 |
835 |
835 |
78.27 |
7.10 |
0.00 |
0.01 |
3 |
A1 |
416 |
416 |
66.94 |
0.59 |
0.55 |
0.71 |
4 |
E |
980 |
980 |
258.93 |
0.58 |
0.75 |
0.86 |
4 |
E |
980 |
980 |
258.90 |
0.58 |
0.75 |
0.86 |
5 |
E |
840 |
840 |
17.08 |
4.60 |
0.75 |
0.86 |
5 |
E |
840 |
840 |
17.09 |
4.60 |
0.75 |
0.86 |
6 |
E |
299 |
299 |
11.86 |
0.44 |
0.75 |
0.86 |
6 |
E |
299 |
299 |
11.86 |
0.44 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3947.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3947.0 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.