Vibrational Frequencies calculated at MP2=FULL/6-311G**
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 |
699 |
663 |
0.00 |
2.73 |
0.11 |
0.19 |
2 |
Ag |
368 |
350 |
0.00 |
0.38 |
0.38 |
0.55 |
3 |
B1u |
709 |
673 |
242.35 |
0.00 |
0.00 |
0.00 |
4 |
B2u |
589 |
558 |
287.91 |
0.00 |
0.00 |
0.00 |
5 |
B3g |
592 |
562 |
0.00 |
0.48 |
0.75 |
0.86 |
6 |
B3u |
293 |
278 |
198.80 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1625.0 cm
-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1541.5 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.