Vibrational Frequencies calculated at MP2/CEP-31G*
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 |
1682 |
1597 |
0.28 |
|
|
|
2 |
A1 |
972 |
923 |
57.47 |
|
|
|
3 |
A1 |
387 |
367 |
4.72 |
|
|
|
4 |
A1 |
226 |
215 |
0.00 |
|
|
|
5 |
A2 |
243 |
231 |
0.00 |
|
|
|
6 |
B1 |
139 |
132 |
0.06 |
|
|
|
7 |
B2 |
1637 |
1554 |
380.96 |
|
|
|
8 |
B2 |
689 |
654 |
1.58 |
|
|
|
9 |
B2 |
309 |
293 |
1152.22 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3142.0 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 2983.0 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.