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 |
3116 |
2936 |
26.06 |
105.92 |
0.04 |
0.08 |
2 |
A1 |
1558 |
1468 |
8.44 |
5.85 |
0.73 |
0.85 |
3 |
A1 |
1108 |
1044 |
85.92 |
5.38 |
0.49 |
0.66 |
4 |
E |
3216 |
3030 |
39.65 |
50.35 |
0.75 |
0.86 |
4 |
E |
3216 |
3030 |
39.65 |
50.35 |
0.75 |
0.86 |
5 |
E |
1567 |
1477 |
1.50 |
16.92 |
0.75 |
0.86 |
5 |
E |
1567 |
1477 |
1.50 |
16.92 |
0.75 |
0.86 |
6 |
E |
1226 |
1156 |
0.83 |
7.71 |
0.75 |
0.86 |
6 |
E |
1226 |
1156 |
0.83 |
7.71 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8900.4 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8385.9 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.