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' |
3080 |
2972 |
36.85 |
|
|
|
2 |
A' |
1889 |
1823 |
236.85 |
|
|
|
3 |
A' |
1394 |
1345 |
1.35 |
|
|
|
4 |
A' |
1111 |
1073 |
209.24 |
|
|
|
5 |
A' |
665 |
641 |
17.47 |
|
|
|
6 |
A" |
1042 |
1005 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4590.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4429.4 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.