Vibrational Frequencies calculated at B2PLYP=FULL/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
1234 |
1173 |
537.55 |
0.45 |
0.60 |
0.75 |
| 2 |
A1 |
697 |
662 |
33.45 |
6.20 |
0.05 |
0.10 |
| 3 |
A1 |
422 |
401 |
8.85 |
1.71 |
0.55 |
0.71 |
| 4 |
B1 |
597 |
568 |
56.68 |
1.37 |
0.75 |
0.86 |
| 5 |
B2 |
1413 |
1344 |
371.75 |
0.37 |
0.75 |
0.86 |
| 6 |
B2 |
344 |
327 |
2.91 |
1.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2353.0 cm
-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 2237.7 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.