Vibrational Frequencies calculated at MP2/cc-pVDZ
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 |
875 |
833 |
117.17 |
|
|
|
2 |
A1 |
593 |
565 |
3.26 |
|
|
|
3 |
A1 |
500 |
477 |
27.18 |
|
|
|
4 |
A1 |
214 |
203 |
0.65 |
|
|
|
5 |
A2 |
432 |
412 |
0.00 |
|
|
|
6 |
B1 |
862 |
821 |
168.68 |
|
|
|
7 |
B1 |
332 |
316 |
13.01 |
|
|
|
8 |
B2 |
825 |
786 |
583.04 |
|
|
|
9 |
B2 |
498 |
474 |
3.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 2565.4 cm
-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 2443.6 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.