Vibrational Frequencies calculated at CCD/6-31+G**
| 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 |
1653 |
1557 |
12.01 |
|
|
|
| 2 |
Ag |
275 |
259 |
78.35 |
|
|
|
| 3 |
Ag |
151 |
142 |
78.90 |
|
|
|
| 4 |
Au |
74 |
70 |
78.92 |
|
|
|
| 5 |
B1u |
656 |
618 |
13.50 |
|
|
|
| 6 |
B1u |
199 |
188 |
59.08 |
|
|
|
| 7 |
B2g |
1004 |
946 |
12.12 |
|
|
|
| 8 |
B2u |
787 |
742 |
13.09 |
|
|
|
| 9 |
B2u |
123 |
116 |
68.42 |
|
|
|
| 10 |
B3g |
940 |
886 |
12.24 |
|
|
|
| 11 |
B3g |
223 |
211 |
72.15 |
|
|
|
| 12 |
B3u |
343 |
323 |
12.76 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3213.7 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 3028.3 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.