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 |
3334 |
3142 |
0.00 |
|
|
|
| 2 |
Ag |
1802 |
1698 |
0.00 |
|
|
|
| 3 |
Ag |
1337 |
1260 |
0.00 |
|
|
|
| 4 |
Ag |
1162 |
1095 |
0.00 |
|
|
|
| 5 |
Ag |
556 |
524 |
0.00 |
|
|
|
| 6 |
Au |
912 |
859 |
74.73 |
|
|
|
| 7 |
Au |
336 |
317 |
6.68 |
|
|
|
| 8 |
Bg |
809 |
762 |
0.00 |
|
|
|
| 9 |
Bu |
3325 |
3134 |
11.39 |
|
|
|
| 10 |
Bu |
1327 |
1251 |
23.90 |
|
|
|
| 11 |
Bu |
1189 |
1120 |
289.42 |
|
|
|
| 12 |
Bu |
320 |
301 |
16.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8204.5 cm
-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 7731.1 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.