Vibrational Frequencies calculated at MP2=FULL/6-31G*
| 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' |
1368 |
1289 |
138.62 |
|
|
|
| 2 |
A' |
832 |
784 |
179.94 |
|
|
|
| 3 |
A' |
507 |
478 |
28.14 |
|
|
|
| 4 |
A' |
356 |
335 |
5.35 |
|
|
|
| 5 |
A" |
783 |
738 |
193.32 |
|
|
|
| 6 |
A" |
363 |
342 |
5.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2104.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1983.1 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.