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 |
Ag |
1483 |
1417 |
0.00 |
|
|
|
| 2 |
Ag |
877 |
838 |
0.00 |
|
|
|
| 3 |
Ag |
362 |
346 |
0.00 |
|
|
|
| 4 |
Au |
86 |
82 |
0.00 |
|
|
|
| 5 |
B1u |
1395 |
1333 |
411.60 |
|
|
|
| 6 |
B1u |
816 |
780 |
209.81 |
|
|
|
| 7 |
B2g |
749 |
715 |
0.00 |
|
|
|
| 8 |
B2u |
1972 |
1884 |
684.65 |
|
|
|
| 9 |
B2u |
297 |
283 |
0.19 |
|
|
|
| 10 |
B3g |
1936 |
1849 |
0.00 |
|
|
|
| 11 |
B3g |
564 |
539 |
0.00 |
|
|
|
| 12 |
B3u |
499 |
477 |
20.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5518.4 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 5270.7 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.