Vibrational Frequencies calculated at CCD/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 |
A |
894 |
853 |
12.96 |
|
|
|
| 2 |
A |
651 |
622 |
8.46 |
|
|
|
| 3 |
A |
345 |
329 |
0.02 |
|
|
|
| 4 |
A |
125 |
120 |
0.39 |
|
|
|
| 5 |
B |
666 |
636 |
18.80 |
|
|
|
| 6 |
B |
458 |
437 |
1.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1569.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1498.6 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.