Vibrational Frequencies calculated at MP2=FULL/6-31G**
| 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 |
784 |
733 |
52.05 |
11.69 |
0.00 |
0.00 |
| 2 |
A1 |
629 |
588 |
0.20 |
10.57 |
0.44 |
0.61 |
| 3 |
A1 |
371 |
347 |
30.76 |
0.89 |
0.48 |
0.65 |
| 4 |
A1 |
167 |
156 |
0.80 |
0.36 |
0.72 |
0.84 |
| 5 |
A2 |
369 |
345 |
0.00 |
1.45 |
0.75 |
0.86 |
| 6 |
B1 |
786 |
735 |
92.98 |
4.23 |
0.75 |
0.86 |
| 7 |
B1 |
246 |
230 |
12.51 |
0.03 |
0.75 |
0.86 |
| 8 |
B2 |
687 |
642 |
299.24 |
0.82 |
0.75 |
0.86 |
| 9 |
B2 |
406 |
380 |
15.00 |
1.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2222.7 cm
-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2076.9 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.