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 |
A1 |
2850 |
2751 |
301.02 |
|
|
|
| 2 |
A1 |
1501 |
1449 |
93.34 |
|
|
|
| 3 |
A1 |
1195 |
1153 |
291.61 |
|
|
|
| 4 |
A1 |
481 |
465 |
30.02 |
|
|
|
| 5 |
E |
2857 |
2757 |
143.13 |
|
|
|
| 5 |
E |
2857 |
2757 |
143.13 |
|
|
|
| 6 |
E |
1504 |
1451 |
3.80 |
|
|
|
| 6 |
E |
1504 |
1451 |
3.81 |
|
|
|
| 7 |
E |
1189 |
1147 |
2.69 |
|
|
|
| 7 |
E |
1189 |
1147 |
2.69 |
|
|
|
| 8 |
E |
107 |
104 |
32.25 |
|
|
|
| 8 |
E |
107 |
104 |
32.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8671.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8367.7 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.