Vibrational Frequencies calculated at MP2=FULL/6-311+G(3df,2p)
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' |
1093 |
1031 |
143.18 |
4.20 |
0.37 |
0.54 |
2 |
A' |
849 |
800 |
190.16 |
4.68 |
0.57 |
0.72 |
3 |
A' |
485 |
458 |
0.60 |
9.80 |
0.01 |
0.02 |
4 |
A' |
357 |
337 |
0.04 |
2.38 |
0.36 |
0.52 |
5 |
A' |
281 |
265 |
0.42 |
5.17 |
0.12 |
0.22 |
6 |
A' |
169 |
159 |
0.08 |
1.66 |
0.58 |
0.74 |
7 |
A" |
792 |
746 |
194.07 |
6.80 |
0.75 |
0.86 |
8 |
A" |
323 |
304 |
0.01 |
1.91 |
0.75 |
0.86 |
9 |
A" |
205 |
194 |
0.07 |
1.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 2277.4 cm
-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2146.9 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.