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 |
Ag |
756 |
722 |
0.00 |
9.82 |
0.09 |
0.16 |
| 2 |
Ag |
406 |
387 |
0.00 |
0.52 |
0.42 |
0.59 |
| 3 |
B1u |
702 |
670 |
193.02 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
641 |
612 |
268.67 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
627 |
599 |
0.00 |
0.22 |
0.75 |
0.86 |
| 6 |
B3u |
303 |
290 |
195.96 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1717.3 cm
-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 1639.2 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.