Vibrational Frequencies calculated at B2PLYP=FULL/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
2317 |
2317 |
59.47 |
204.10 |
0.10 |
0.18 |
2 |
A |
785 |
785 |
0.61 |
45.59 |
0.68 |
0.81 |
3 |
A |
332 |
332 |
10.97 |
77.70 |
0.75 |
0.86 |
4 |
A |
260 |
260 |
0.17 |
16.43 |
0.32 |
0.48 |
5 |
B |
2318 |
2318 |
67.62 |
197.93 |
0.75 |
0.86 |
6 |
B |
787 |
787 |
8.51 |
27.98 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3399.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3399.2 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.