Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
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 |
2318 |
2205 |
40.03 |
235.62 |
0.04 |
0.08 |
2 |
A1 |
1015 |
965 |
257.86 |
10.74 |
0.66 |
0.80 |
3 |
A1 |
850 |
808 |
83.50 |
6.43 |
0.38 |
0.56 |
4 |
E |
2328 |
2214 |
169.69 |
61.42 |
0.75 |
0.86 |
4 |
E |
2328 |
2214 |
169.70 |
61.43 |
0.75 |
0.86 |
5 |
E |
990 |
942 |
102.40 |
16.27 |
0.75 |
0.86 |
5 |
E |
990 |
942 |
102.40 |
16.27 |
0.75 |
0.86 |
6 |
E |
728 |
692 |
55.84 |
15.47 |
0.75 |
0.86 |
6 |
E |
728 |
692 |
55.85 |
15.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6137.3 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 5836.5 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.