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 |
2283 |
2283 |
55.35 |
277.98 |
0.01 |
0.02 |
2 |
A1 |
966 |
966 |
264.44 |
3.01 |
0.46 |
0.63 |
3 |
A1 |
546 |
546 |
71.80 |
10.96 |
0.14 |
0.25 |
4 |
E |
2293 |
2293 |
97.41 |
70.42 |
0.75 |
0.86 |
4 |
E |
2293 |
2293 |
97.43 |
70.43 |
0.75 |
0.86 |
5 |
E |
973 |
973 |
59.49 |
8.83 |
0.75 |
0.86 |
5 |
E |
973 |
973 |
59.49 |
8.83 |
0.75 |
0.86 |
6 |
E |
668 |
668 |
23.89 |
3.43 |
0.75 |
0.86 |
6 |
E |
668 |
668 |
23.90 |
3.43 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5831.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5831.6 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.