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' |
3671 |
3543 |
124.41 |
|
|
|
2 |
A' |
2337 |
2255 |
559.04 |
|
|
|
3 |
A' |
1323 |
1276 |
0.44 |
|
|
|
4 |
A' |
821 |
792 |
200.25 |
|
|
|
5 |
A' |
573 |
553 |
74.97 |
|
|
|
6 |
A" |
638 |
616 |
2.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4681.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4517.5 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.