Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ
| 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 |
709 |
688 |
0.00 |
3.29 |
0.02 |
0.03 |
| 2 |
Ag |
365 |
354 |
0.00 |
0.19 |
0.16 |
0.28 |
| 3 |
B1u |
674 |
654 |
297.02 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
604 |
586 |
280.40 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
585 |
567 |
0.00 |
0.41 |
0.75 |
0.86 |
| 6 |
B3u |
314 |
305 |
207.14 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1626.1 cm
-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1576.0 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.