Vibrational Frequencies calculated at CCSD(T)/6-31G(2df,p)
| 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 |
3437 |
3437 |
|
|
|
|
| 2 |
Ag |
2095 |
2095 |
|
|
|
|
| 3 |
Ag |
1173 |
1173 |
|
|
|
|
| 4 |
Ag |
915 |
915 |
|
|
|
|
| 5 |
Ag |
290 |
290 |
|
|
|
|
| 6 |
Au |
949 |
949 |
|
|
|
|
| 7 |
Au |
248 |
248 |
|
|
|
|
| 8 |
Bg |
674 |
674 |
|
|
|
|
| 9 |
Bu |
3438 |
3438 |
|
|
|
|
| 10 |
Bu |
1710 |
1710 |
|
|
|
|
| 11 |
Bu |
1144 |
1144 |
|
|
|
|
| 12 |
Bu |
284 |
284 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8178.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8178.4 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.