Vibrational Frequencies calculated at CCSD(T)=FULL/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 |
3370 |
3272 |
|
|
|
|
| 2 |
Ag |
2011 |
1953 |
|
|
|
|
| 3 |
Ag |
1204 |
1169 |
|
|
|
|
| 4 |
Ag |
917 |
890 |
|
|
|
|
| 5 |
Ag |
355 |
344 |
|
|
|
|
| 6 |
Au |
939 |
912 |
|
|
|
|
| 7 |
Au |
241 |
234 |
|
|
|
|
| 8 |
Bg |
709 |
688 |
|
|
|
|
| 9 |
Bu |
3371 |
3272 |
|
|
|
|
| 10 |
Bu |
1716 |
1666 |
|
|
|
|
| 11 |
Bu |
1152 |
1118 |
|
|
|
|
| 12 |
Bu |
260 |
252 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8122.5 cm
-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 7884.5 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.