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 |
A' |
4044 |
4044 |
128.84 |
81.73 |
0.27 |
0.43 |
| 2 |
A' |
1283 |
1283 |
89.31 |
10.73 |
0.24 |
0.39 |
| 3 |
A' |
324 |
324 |
194.90 |
10.03 |
0.57 |
0.72 |
Unscaled Zero Point Vibrational Energy (zpe) 2825.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2825.1 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.