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 |
3158 |
3048 |
0.79 |
|
|
|
| 2 |
A1 |
2280 |
2200 |
29.79 |
|
|
|
| 3 |
A1 |
1405 |
1356 |
3.77 |
|
|
|
| 4 |
A1 |
997 |
962 |
15.98 |
|
|
|
| 5 |
A1 |
936 |
903 |
28.06 |
|
|
|
| 6 |
A2 |
741 |
715 |
0.00 |
|
|
|
| 7 |
B1 |
792 |
765 |
35.64 |
|
|
|
| 8 |
B1 |
429 |
414 |
14.60 |
|
|
|
| 9 |
B2 |
3248 |
3134 |
0.30 |
|
|
|
| 10 |
B2 |
2300 |
2220 |
83.01 |
|
|
|
| 11 |
B2 |
828 |
799 |
62.50 |
|
|
|
| 12 |
B2 |
465 |
449 |
4.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8789.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 8481.9 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.