Vibrational Frequencies calculated at MP2/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 |
639 |
612 |
0.00 |
4.66 |
0.74 |
0.85 |
| 2 |
Ag |
337 |
323 |
0.00 |
16.61 |
0.05 |
0.10 |
| 3 |
B1u |
533 |
511 |
160.45 |
0.00 |
0.48 |
0.65 |
| 4 |
B2u |
245 |
235 |
129.67 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
464 |
445 |
0.00 |
1.91 |
0.75 |
0.86 |
| 6 |
B3u |
62 |
59 |
124.32 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1139.0 cm
-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1092.3 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.