Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
A1 |
2351 |
2351 |
73.45 |
137.33 |
0.10 |
0.19 |
2 |
A1 |
1018 |
1018 |
176.48 |
17.97 |
0.62 |
0.76 |
3 |
A1 |
883 |
883 |
46.13 |
5.37 |
0.19 |
0.33 |
4 |
A1 |
320 |
320 |
18.32 |
0.75 |
0.74 |
0.85 |
5 |
A2 |
761 |
761 |
0.00 |
13.54 |
0.75 |
0.86 |
6 |
B1 |
2359 |
2359 |
198.30 |
37.29 |
0.75 |
0.86 |
7 |
B1 |
736 |
736 |
147.46 |
4.84 |
0.75 |
0.86 |
8 |
B2 |
1050 |
1050 |
334.69 |
2.32 |
0.75 |
0.86 |
9 |
B2 |
931 |
931 |
0.03 |
8.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5204.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5204.2 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.