Vibrational Frequencies calculated at MP2/Def2TZVPP
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1747 |
1662 |
201.22 |
|
|
|
| 2 |
A' |
982 |
935 |
3.46 |
|
|
|
| 3 |
A' |
801 |
762 |
40.21 |
|
|
|
| 4 |
A' |
339 |
322 |
195.70 |
|
|
|
| 5 |
A' |
272 |
259 |
21.68 |
|
|
|
| 6 |
A" |
360 |
342 |
0.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2250.4 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2141.2 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.