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 |
A1 |
1041 |
990 |
322.69 |
|
|
|
2 |
A1 |
710 |
676 |
318.25 |
|
|
|
3 |
A1 |
275 |
261 |
186.82 |
|
|
|
4 |
B1 |
574 |
546 |
3.72 |
|
|
|
5 |
B2 |
1763 |
1677 |
3.92 |
|
|
|
6 |
B2 |
348 |
331 |
2.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2355.5 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 2240.8 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.