Vibrational Frequencies calculated at MP2/3-21G*
| 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' |
1369 |
1302 |
109.37 |
|
|
|
| 2 |
A' |
862 |
820 |
148.30 |
|
|
|
| 3 |
A' |
520 |
495 |
33.88 |
|
|
|
| 4 |
A' |
367 |
349 |
7.24 |
|
|
|
| 5 |
A" |
827 |
787 |
155.90 |
|
|
|
| 6 |
A" |
383 |
364 |
7.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2164.0 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2058.6 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.