Vibrational Frequencies calculated at MP2=FULL/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' |
3724 |
3531 |
205.95 |
|
|
|
| 2 |
A' |
2345 |
2223 |
318.32 |
|
|
|
| 3 |
A' |
1268 |
1202 |
4.49 |
|
|
|
| 4 |
A' |
681 |
646 |
313.54 |
|
|
|
| 5 |
A' |
558 |
529 |
41.33 |
|
|
|
| 6 |
A" |
566 |
536 |
0.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4570.8 cm
-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4333.1 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.