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' |
4046 |
3864 |
0.00 |
|
|
|
| 2 |
A' |
716 |
683 |
0.00 |
|
|
|
| 3 |
A' |
635 |
607 |
0.00 |
|
|
|
| 4 |
A" |
346 |
330 |
517.44 |
|
|
|
| 5 |
A" |
289 |
276 |
7.84 |
|
|
|
| 6 |
E' |
4044 |
3862 |
104.53 |
|
|
|
| 6 |
E' |
4044 |
3862 |
104.53 |
|
|
|
| 7 |
E' |
965 |
922 |
179.35 |
|
|
|
| 7 |
E' |
965 |
922 |
179.35 |
|
|
|
| 8 |
E' |
649 |
620 |
247.96 |
|
|
|
| 8 |
E' |
649 |
620 |
247.96 |
|
|
|
| 9 |
E' |
231 |
221 |
39.17 |
|
|
|
| 9 |
E' |
231 |
221 |
39.17 |
|
|
|
| 10 |
E" |
360 |
344 |
0.00 |
|
|
|
| 10 |
E" |
360 |
344 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9264.6 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8848.6 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.