Vibrational Frequencies calculated at B3LYP/6-311G**
| 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' |
867 |
838 |
0.00 |
|
|
|
| 2 |
A2" |
269 |
260 |
24.72 |
|
|
|
| 3 |
E' |
973 |
940 |
74.32 |
|
|
|
| 3 |
E' |
973 |
940 |
74.33 |
|
|
|
| 4 |
E' |
339 |
327 |
26.28 |
|
|
|
| 4 |
E' |
339 |
327 |
26.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1879.2 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 1816.8 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.