Vibrational Frequencies calculated at MP2/6-311G*
| 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 |
703 |
668 |
54.48 |
12.27 |
0.00 |
0.01 |
| 2 |
A1 |
566 |
538 |
1.27 |
11.54 |
0.52 |
0.68 |
| 3 |
A1 |
353 |
336 |
32.47 |
1.29 |
0.44 |
0.61 |
| 4 |
A1 |
162 |
154 |
1.00 |
0.51 |
0.70 |
0.82 |
| 5 |
A2 |
349 |
332 |
0.00 |
2.04 |
0.75 |
0.86 |
| 6 |
B1 |
689 |
655 |
94.50 |
4.59 |
0.75 |
0.86 |
| 7 |
B1 |
233 |
221 |
14.15 |
0.05 |
0.75 |
0.86 |
| 8 |
B2 |
647 |
615 |
307.43 |
0.89 |
0.75 |
0.86 |
| 9 |
B2 |
386 |
367 |
14.59 |
1.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2044.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1942.6 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.