Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ
| 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 |
673 |
639 |
0.00 |
3.03 |
0.05 |
0.10 |
| 2 |
Ag |
361 |
343 |
0.00 |
0.22 |
0.16 |
0.27 |
| 3 |
B1u |
684 |
649 |
265.78 |
0.00 |
0.00 |
0.00 |
| 4 |
B2u |
569 |
540 |
278.03 |
0.00 |
0.00 |
0.00 |
| 5 |
B3g |
571 |
542 |
0.00 |
0.70 |
0.75 |
0.86 |
| 6 |
B3u |
288 |
274 |
200.75 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 1572.2 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1492.7 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.