Vibrational Frequencies calculated at MP2/CEP-31G
| 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 |
656 |
634 |
0.00 |
1.59 |
0.51 |
0.68 |
| 2 |
Ag |
326 |
315 |
0.00 |
0.54 |
0.32 |
0.48 |
| 3 |
B1u |
610 |
590 |
264.66 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
522 |
504 |
315.19 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
525 |
508 |
0.00 |
0.12 |
0.75 |
0.86 |
| 6 |
B3u |
286 |
277 |
269.99 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1463.1 cm
-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1413.8 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.