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 |
3276 |
3129 |
0.00 |
|
|
|
| 2 |
Ag |
1797 |
1716 |
0.00 |
|
|
|
| 3 |
Ag |
1321 |
1262 |
0.00 |
|
|
|
| 4 |
Ag |
1186 |
1132 |
0.00 |
|
|
|
| 5 |
Ag |
563 |
538 |
0.00 |
|
|
|
| 6 |
Au |
932 |
890 |
64.85 |
|
|
|
| 7 |
Au |
346 |
331 |
6.91 |
|
|
|
| 8 |
Bg |
828 |
791 |
0.00 |
|
|
|
| 9 |
Bu |
3268 |
3121 |
11.69 |
|
|
|
| 10 |
Bu |
1323 |
1264 |
41.29 |
|
|
|
| 11 |
Bu |
1216 |
1161 |
259.42 |
|
|
|
| 12 |
Bu |
321 |
306 |
15.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8188.1 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7820.4 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.