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' |
2577 |
2487 |
0.00 |
|
|
|
| 2 |
A2" |
1168 |
1127 |
89.47 |
|
|
|
| 3 |
E' |
2711 |
2616 |
130.72 |
|
|
|
| 3 |
E' |
2711 |
2616 |
130.91 |
|
|
|
| 4 |
E' |
1224 |
1181 |
14.82 |
|
|
|
| 4 |
E' |
1224 |
1181 |
14.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5806.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 5603.7 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.