Vibrational Frequencies calculated at MP2/LANL2DZ
| 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 |
671 |
647 |
0.00 |
3.55 |
0.12 |
0.21 |
| 2 |
Ag |
355 |
342 |
0.00 |
0.54 |
0.28 |
0.44 |
| 3 |
B1u |
628 |
605 |
239.04 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
570 |
549 |
297.96 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
555 |
534 |
0.00 |
0.12 |
0.75 |
0.86 |
| 6 |
B3u |
299 |
288 |
258.88 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1539.1 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 1482.3 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.