Vibrational Frequencies calculated at QCISD/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 |
3321 |
3126 |
0.00 |
|
|
|
| 2 |
Ag |
1804 |
1698 |
0.00 |
|
|
|
| 3 |
Ag |
1331 |
1253 |
0.00 |
|
|
|
| 4 |
Ag |
1177 |
1108 |
0.00 |
|
|
|
| 5 |
Ag |
557 |
524 |
0.00 |
|
|
|
| 6 |
Au |
925 |
870 |
52.35 |
|
|
|
| 7 |
Au |
341 |
321 |
7.30 |
|
|
|
| 8 |
Bg |
789 |
742 |
0.00 |
|
|
|
| 9 |
Bu |
3312 |
3118 |
11.39 |
|
|
|
| 10 |
Bu |
1338 |
1260 |
30.86 |
|
|
|
| 11 |
Bu |
1204 |
1133 |
238.07 |
|
|
|
| 12 |
Bu |
315 |
296 |
14.06 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8205.9 cm
-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 7725.1 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.