Vibrational Frequencies calculated at TPSSh/6-31+G**
| 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' |
2587 |
2490 |
0.00 |
|
|
|
| 2 |
A2" |
1164 |
1120 |
101.03 |
|
|
|
| 3 |
E' |
2714 |
2612 |
154.54 |
|
|
|
| 3 |
E' |
2714 |
2612 |
154.70 |
|
|
|
| 4 |
E' |
1225 |
1179 |
16.38 |
|
|
|
| 4 |
E' |
1225 |
1179 |
16.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5814.5 cm
-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 5596.5 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.