Vibrational Frequencies calculated at CCSD(T)=FULL/cc-pVQZ
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 |
3290 |
3177 |
|
|
|
|
2 |
Ag |
1625 |
1569 |
|
|
|
|
3 |
Ag |
1577 |
1523 |
|
|
|
|
4 |
Au |
1333 |
1288 |
|
|
|
|
5 |
Bu |
3321 |
3207 |
|
|
|
|
6 |
Bu |
1356 |
1309 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6251.3 cm
-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 6036.3 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.