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 |
1169 |
1128 |
19.60 |
|
|
|
2 |
A |
717 |
692 |
54.36 |
|
|
|
3 |
A |
476 |
459 |
12.04 |
|
|
|
4 |
A |
211 |
203 |
0.20 |
|
|
|
5 |
B |
753 |
727 |
125.40 |
|
|
|
6 |
B |
566 |
546 |
45.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1945.7 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1877.6 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.