Vibrational Frequencies calculated at MP2/6-31G(2df,p)
| 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 |
691 |
652 |
0.00 |
3.68 |
0.05 |
0.09 |
| 2 |
Ag |
366 |
346 |
0.00 |
0.12 |
0.05 |
0.09 |
| 3 |
B1u |
692 |
653 |
237.30 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
579 |
546 |
288.37 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
568 |
537 |
0.00 |
1.28 |
0.75 |
0.86 |
| 6 |
B3u |
298 |
282 |
193.23 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1596.7 cm
-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 1508.1 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.