Vibrational Frequencies calculated at MP2/cc-pVQZ
| 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 |
659 |
625 |
0.00 |
3.77 |
0.02 |
0.05 |
| 2 |
Ag |
359 |
341 |
0.00 |
0.21 |
0.11 |
0.21 |
| 3 |
B1u |
663 |
629 |
283.75 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
565 |
536 |
277.63 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
555 |
526 |
0.00 |
0.53 |
0.75 |
0.86 |
| 6 |
B3u |
287 |
272 |
200.95 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1544.3 cm
-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 1464.7 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.