Vibrational Frequencies calculated at TPSSh/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 |
Σg |
735 |
710 |
0.00 |
|
|
|
2 |
Σu |
1608 |
1551 |
270.13 |
|
|
|
3 |
Πu |
353 |
341 |
136.46 |
|
|
|
4 |
Πu |
353 |
341 |
136.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1524.8 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1471.4 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.