Vibrational Frequencies calculated at MP2=FULL/6-311G*
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1852 |
1754 |
299.08 |
|
|
|
| 2 |
A1 |
585 |
554 |
23.40 |
|
|
|
| 3 |
A1 |
319 |
302 |
0.05 |
|
|
|
| 4 |
B1 |
597 |
565 |
6.29 |
|
|
|
| 5 |
B2 |
866 |
821 |
552.35 |
|
|
|
| 6 |
B2 |
458 |
433 |
1.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2338.4 cm
-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 2214.7 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.