Vibrational Frequencies calculated at CCSD(T)=FULL/Def2TZVPP
| 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 |
3420 |
3420 |
|
|
|
|
| 2 |
Ag |
2061 |
2061 |
|
|
|
|
| 3 |
Ag |
1177 |
1177 |
|
|
|
|
| 4 |
Ag |
912 |
912 |
|
|
|
|
| 5 |
Ag |
298 |
298 |
|
|
|
|
| 6 |
Au |
944 |
944 |
|
|
|
|
| 7 |
Au |
244 |
244 |
|
|
|
|
| 8 |
Bg |
668 |
668 |
|
|
|
|
| 9 |
Bu |
3420 |
3420 |
|
|
|
|
| 10 |
Bu |
1702 |
1702 |
|
|
|
|
| 11 |
Bu |
1143 |
1143 |
|
|
|
|
| 12 |
Bu |
277 |
277 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8132.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8132.9 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.