Vibrational Frequencies calculated at MP2=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 |
A |
2526 |
2373 |
8.98 |
170.55 |
0.10 |
0.18 |
2 |
A |
788 |
740 |
0.05 |
19.01 |
0.46 |
0.63 |
3 |
A |
384 |
361 |
9.21 |
0.63 |
0.73 |
0.85 |
4 |
A |
316 |
297 |
0.05 |
12.51 |
0.21 |
0.35 |
5 |
B |
2528 |
2374 |
11.16 |
121.19 |
0.75 |
0.86 |
6 |
B |
786 |
738 |
11.93 |
6.40 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3663.6 cm
-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3440.9 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.