Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)
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 |
2581 |
2426 |
4.59 |
156.63 |
0.08 |
0.15 |
2 |
A |
826 |
777 |
0.10 |
16.42 |
0.38 |
0.55 |
3 |
A |
415 |
390 |
5.70 |
4.91 |
0.75 |
0.86 |
4 |
A |
335 |
315 |
0.04 |
7.88 |
0.19 |
0.32 |
5 |
B |
2584 |
2429 |
7.43 |
90.45 |
0.75 |
0.86 |
6 |
B |
826 |
777 |
11.90 |
5.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3783.3 cm
-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 3555.9 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.