Vibrational Frequencies calculated at B2PLYP=FULL/6-311G**
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 |
2304 |
2304 |
33.18 |
237.37 |
0.04 |
0.08 |
2 |
A1 |
1044 |
1044 |
270.62 |
16.70 |
0.69 |
0.81 |
3 |
A1 |
869 |
869 |
57.86 |
5.25 |
0.47 |
0.64 |
4 |
E |
2307 |
2307 |
157.80 |
68.12 |
0.75 |
0.86 |
4 |
E |
2307 |
2307 |
157.83 |
68.13 |
0.75 |
0.86 |
5 |
E |
979 |
979 |
116.62 |
24.72 |
0.75 |
0.86 |
5 |
E |
979 |
979 |
116.63 |
24.72 |
0.75 |
0.86 |
6 |
E |
747 |
747 |
70.17 |
15.76 |
0.75 |
0.86 |
6 |
E |
747 |
747 |
70.17 |
15.76 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6142.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6142.0 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.