Vibrational Frequencies calculated at CCD/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 |
Ag |
1650 |
1547 |
12.01 |
|
|
|
| 2 |
Ag |
270 |
254 |
78.40 |
|
|
|
| 3 |
Ag |
154 |
144 |
78.90 |
|
|
|
| 4 |
Au |
59 |
55 |
78.92 |
|
|
|
| 5 |
B1u |
644 |
604 |
13.50 |
|
|
|
| 6 |
B1u |
196 |
184 |
59.04 |
|
|
|
| 7 |
B2g |
488 |
458 |
12.12 |
|
|
|
| 8 |
B2u |
779 |
731 |
13.08 |
|
|
|
| 9 |
B2u |
126 |
118 |
68.79 |
|
|
|
| 10 |
B3g |
915 |
858 |
12.26 |
|
|
|
| 11 |
B3g |
217 |
203 |
71.55 |
|
|
|
| 12 |
B3u |
251 |
235 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2874.6 cm
-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 2695.2 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.