Vibrational Frequencies calculated at CISD/3-21G*
| 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 |
3322 |
3105 |
0.00 |
|
|
|
| 2 |
Ag |
2362 |
2207 |
0.00 |
|
|
|
| 3 |
Ag |
1223 |
1143 |
0.00 |
|
|
|
| 4 |
Ag |
951 |
888 |
0.00 |
|
|
|
| 5 |
Ag |
338 |
316 |
0.00 |
|
|
|
| 6 |
Au |
1026 |
958 |
159.15 |
|
|
|
| 7 |
Au |
290 |
271 |
0.01 |
|
|
|
| 8 |
Bg |
801 |
748 |
0.00 |
|
|
|
| 9 |
Bu |
3323 |
3105 |
7.63 |
|
|
|
| 10 |
Bu |
1779 |
1663 |
102.41 |
|
|
|
| 11 |
Bu |
1217 |
1137 |
497.92 |
|
|
|
| 12 |
Bu |
310 |
289 |
41.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8470.6 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 7914.9 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.