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 |
Ag |
651 |
618 |
0.00 |
1.27 |
0.32 |
0.48 |
2 |
Ag |
319 |
303 |
0.00 |
0.35 |
0.24 |
0.38 |
3 |
B1u |
611 |
580 |
251.87 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
503 |
477 |
308.64 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
489 |
464 |
0.00 |
0.74 |
0.75 |
0.86 |
6 |
B3u |
280 |
266 |
228.68 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1426.5 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1354.3 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.