Vibrational Frequencies calculated at MP2/6-31G(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 |
A' |
1714 |
1619 |
190.48 |
|
|
|
| 2 |
A' |
868 |
820 |
14.50 |
|
|
|
| 3 |
A' |
672 |
635 |
16.00 |
|
|
|
| 4 |
A' |
329 |
311 |
210.17 |
|
|
|
| 5 |
A' |
261 |
246 |
7.11 |
|
|
|
| 6 |
A" |
365 |
345 |
0.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2104.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1987.9 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.