Vibrational Frequencies calculated at TPSSh/6-31G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3000 |
2876 |
0.26 |
|
|
|
2 |
A1 |
1718 |
1647 |
0.74 |
|
|
|
3 |
A1 |
1404 |
1346 |
10.38 |
|
|
|
4 |
B1 |
990 |
949 |
34.21 |
|
|
|
5 |
B2 |
3058 |
2932 |
18.21 |
|
|
|
6 |
B2 |
937 |
898 |
6.35 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5553.6 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5324.2 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.