Vibrational Frequencies calculated at MP2/LANL2DZ
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' |
941 |
906 |
190.80 |
1.39 |
0.56 |
0.72 |
2 |
A' |
743 |
716 |
210.10 |
2.96 |
0.47 |
0.64 |
3 |
A' |
436 |
420 |
2.80 |
9.33 |
0.03 |
0.07 |
4 |
A' |
312 |
301 |
0.42 |
7.58 |
0.66 |
0.80 |
5 |
A' |
282 |
272 |
0.24 |
9.12 |
0.34 |
0.51 |
6 |
A' |
208 |
201 |
0.02 |
6.94 |
0.68 |
0.81 |
7 |
A" |
757 |
729 |
183.57 |
3.41 |
0.75 |
0.86 |
8 |
A" |
354 |
341 |
0.57 |
6.68 |
0.75 |
0.86 |
9 |
A" |
196 |
189 |
0.06 |
6.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2114.7 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2036.6 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.