Vibrational Frequencies calculated at MP2/SDD
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 |
3236 |
3124 |
15.64 |
91.51 |
0.22 |
0.37 |
2 |
A |
1279 |
1235 |
40.66 |
6.13 |
0.72 |
0.84 |
3 |
A |
1037 |
1001 |
199.86 |
3.95 |
0.48 |
0.65 |
4 |
A |
875 |
845 |
12.84 |
3.86 |
0.62 |
0.77 |
5 |
A |
714 |
689 |
69.15 |
18.53 |
0.24 |
0.38 |
6 |
A |
357 |
344 |
2.66 |
5.66 |
0.65 |
0.78 |
Unscaled Zero Point Vibrational Energy (zpe) 3749.2 cm
-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 3619.1 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.