Vibrational Frequencies calculated at MP2/6-31+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 |
A |
2514 |
2365 |
9.25 |
170.58 |
0.10 |
0.18 |
2 |
A |
783 |
737 |
0.06 |
18.76 |
0.46 |
0.63 |
3 |
A |
381 |
358 |
9.11 |
0.65 |
0.74 |
0.85 |
4 |
A |
311 |
293 |
0.05 |
12.90 |
0.21 |
0.35 |
5 |
B |
2516 |
2366 |
11.46 |
122.18 |
0.75 |
0.86 |
6 |
B |
782 |
735 |
11.69 |
6.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3643.3 cm
-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 3426.8 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.