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 |
920 |
875 |
5.70 |
|
|
|
2 |
A |
801 |
762 |
0.35 |
|
|
|
3 |
A |
366 |
348 |
0.06 |
|
|
|
4 |
A |
141 |
134 |
0.27 |
|
|
|
5 |
B |
931 |
886 |
10.46 |
|
|
|
6 |
B |
466 |
443 |
2.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1812.1 cm
-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1723.9 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.