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 |
2311 |
2311 |
68.11 |
210.11 |
0.01 |
0.03 |
2 |
A1 |
988 |
988 |
331.50 |
17.46 |
0.71 |
0.83 |
3 |
A1 |
552 |
552 |
70.41 |
11.05 |
0.31 |
0.47 |
4 |
E |
2325 |
2325 |
139.77 |
68.54 |
0.75 |
0.86 |
4 |
E |
2325 |
2325 |
139.78 |
68.54 |
0.75 |
0.86 |
5 |
E |
979 |
979 |
76.45 |
21.10 |
0.75 |
0.86 |
5 |
E |
979 |
979 |
76.45 |
21.10 |
0.75 |
0.86 |
6 |
E |
675 |
675 |
31.69 |
13.34 |
0.75 |
0.86 |
6 |
E |
675 |
675 |
31.69 |
13.34 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5903.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5903.8 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.