Vibrational Frequencies calculated at CCSD(T)/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 |
3371 |
3243 |
|
|
|
|
| 2 |
Ag |
1984 |
1909 |
|
|
|
|
| 3 |
Ag |
1207 |
1162 |
|
|
|
|
| 4 |
Ag |
909 |
874 |
|
|
|
|
| 5 |
Ag |
361 |
348 |
|
|
|
|
| 6 |
Au |
935 |
900 |
|
|
|
|
| 7 |
Au |
238 |
229 |
|
|
|
|
| 8 |
Bg |
714 |
687 |
|
|
|
|
| 9 |
Bu |
3373 |
3246 |
|
|
|
|
| 10 |
Bu |
1707 |
1643 |
|
|
|
|
| 11 |
Bu |
1138 |
1095 |
|
|
|
|
| 12 |
Bu |
304 |
292 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8121.3 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7813.5 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.