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 |
3462 |
3306 |
0.00 |
|
|
|
| 2 |
Ag |
2172 |
2075 |
0.00 |
|
|
|
| 3 |
Ag |
1206 |
1151 |
0.00 |
|
|
|
| 4 |
Ag |
930 |
888 |
0.00 |
|
|
|
| 5 |
Ag |
291 |
278 |
0.00 |
|
|
|
| 6 |
Au |
974 |
930 |
125.57 |
|
|
|
| 7 |
Au |
247 |
236 |
0.03 |
|
|
|
| 8 |
Bg |
673 |
643 |
0.00 |
|
|
|
| 9 |
Bu |
3462 |
3307 |
7.29 |
|
|
|
| 10 |
Bu |
1753 |
1675 |
117.73 |
|
|
|
| 11 |
Bu |
1183 |
1130 |
354.71 |
|
|
|
| 12 |
Bu |
286 |
273 |
6.28 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8319.3 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7945.7 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.