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 |
A' |
3362 |
3244 |
1.67 |
|
|
|
2 |
A' |
1632 |
1575 |
23.95 |
|
|
|
3 |
A' |
1290 |
1245 |
67.73 |
|
|
|
4 |
A' |
958 |
925 |
22.34 |
|
|
|
5 |
A" |
3456 |
3335 |
0.38 |
|
|
|
6 |
A" |
1338 |
1291 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6017.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5807.2 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.