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 |
3203 |
3091 |
3.72 |
|
|
|
| 2 |
A1 |
1783 |
1721 |
262.76 |
|
|
|
| 3 |
A1 |
1419 |
1369 |
2.10 |
|
|
|
| 4 |
A1 |
950 |
916 |
59.79 |
|
|
|
| 5 |
A1 |
548 |
529 |
4.19 |
|
|
|
| 6 |
A2 |
727 |
701 |
0.00 |
|
|
|
| 7 |
B1 |
802 |
774 |
69.57 |
|
|
|
| 8 |
B1 |
647 |
624 |
1.34 |
|
|
|
| 9 |
B2 |
3307 |
3191 |
0.05 |
|
|
|
| 10 |
B2 |
1339 |
1292 |
200.90 |
|
|
|
| 11 |
B2 |
966 |
932 |
15.84 |
|
|
|
| 12 |
B2 |
426 |
411 |
1.23 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8057.6 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 7775.6 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.