Vibrational Frequencies calculated at B2PLYP=FULL/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 |
A1 |
1992 |
1992 |
390.08 |
6.32 |
0.23 |
0.37 |
2 |
A1 |
994 |
994 |
44.83 |
7.30 |
0.07 |
0.13 |
3 |
A1 |
590 |
590 |
5.09 |
0.95 |
0.75 |
0.86 |
4 |
B1 |
811 |
811 |
33.35 |
0.57 |
0.75 |
0.86 |
5 |
B2 |
1300 |
1300 |
366.10 |
0.47 |
0.75 |
0.86 |
6 |
B2 |
625 |
625 |
8.49 |
1.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3156.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3156.0 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.