Vibrational Frequencies calculated at MP2/SDD
| 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 |
665 |
642 |
0.00 |
2.90 |
0.13 |
0.23 |
| 2 |
Ag |
354 |
342 |
0.00 |
0.56 |
0.25 |
0.40 |
| 3 |
B1u |
626 |
605 |
230.63 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
571 |
551 |
282.79 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
561 |
542 |
0.00 |
0.12 |
0.75 |
0.86 |
| 6 |
B3u |
299 |
289 |
257.64 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1538.3 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1484.9 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.